15478_n OpenBabel05251115303D 25 25 0 0 0 0 0 0 0 0999 V2000 0.8170 1.2660 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 0.0550 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7890 -1.2430 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -1.1980 0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -0.1240 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 1.2480 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -2.3320 0.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 0.1600 1.8000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9990 1.2080 -1.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 2.2870 -0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -0.3560 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 2.1990 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 0.0100 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -1.4150 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 -0.1280 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 1.4280 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 -3.1500 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -0.1040 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 1.0940 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -0.4650 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 1.9480 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 3.1390 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 -0.3310 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 0.4190 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 -1.3390 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M CHG 1 8 1 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 25 0 25 0 $$$$ 15479_n OpenBabel05251115303D 25 25 0 0 0 0 0 0 0 0999 V2000 0.6630 1.3540 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 0.0950 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 1.2820 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 2.5330 0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -1.1620 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 0.1620 -0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -0.0210 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 2.4540 -0.1100 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.1550 0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -2.4650 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 -0.0940 0.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 1.3940 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 0.0980 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 1.2630 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 2.5970 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 -1.1830 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 -0.5460 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 -0.0230 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6210 2.4850 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 3.3010 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 2.4150 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -2.4370 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.6050 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 -3.3170 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -0.8950 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 M CHG 1 8 1 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 25 0 25 0 $$$$ 15480_n OpenBabel05251115303D 29 29 0 0 0 0 0 0 0 0999 V2000 0.4070 1.0320 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 -0.3380 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 -1.2950 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -1.4790 -0.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 -0.2580 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 0.8260 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -2.5660 -0.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -0.8790 1.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 1.6750 -1.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 2.0770 -0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 0.2000 -2.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -0.5600 2.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 0.1800 2.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.0690 3.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 1.6800 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 -0.2200 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 -0.9020 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 -0.5030 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 0.4730 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 -2.9730 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 -1.4190 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 1.8210 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 2.4730 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 0.6140 -2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 0.9640 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -0.6670 -3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -2.1110 3.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 -0.4450 4.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 -1.0280 4.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 29 0 29 0 $$$$ 15824_n OpenBabel05251115303D 24 23 0 0 0 0 0 0 0 0999 V2000 1.4860 -0.5480 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 -1.8510 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 -2.7130 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 -2.0410 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 -1.2580 2.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 0.5250 0.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 -2.7060 -0.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 -3.2770 1.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -0.7140 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 -0.2490 2.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 -0.8100 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.3870 2.4080 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 -0.2120 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -1.5600 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -3.5660 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 -2.8370 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -1.4290 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 -0.8900 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 0.3600 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 -3.0470 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 -2.6180 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2150 0.1950 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0450 -1.4450 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 -0.8440 3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 5 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 12 1 0 0 0 0 12 24 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 24 0 24 0 $$$$ 15866_n OpenBabel05251115313D 23 22 0 0 0 0 0 0 0 0999 V2000 -0.2980 0.7650 -3.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 0.5820 -1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -0.8930 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 -1.3300 -2.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -2.8490 -2.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 -3.6940 -3.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 -3.8590 -1.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -0.1530 -3.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -0.9390 -0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 -0.6350 -2.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 -3.4100 -1.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 1.7770 -3.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 0.9080 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 1.2120 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -1.4930 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 -1.0050 -3.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 -2.9330 -3.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 -4.6900 -3.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 -3.2120 -3.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -4.3750 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 -1.8300 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 -0.8930 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 -3.5390 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 4 5 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 7 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 23 0 23 0 $$$$ 15936_n OpenBabel05251115313D 20 19 0 0 0 0 0 0 0 0999 V2000 -0.5950 -0.5850 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 -1.8800 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 -1.7150 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -3.0330 -1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -3.5770 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 -2.5520 -0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 0.0240 1.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 -2.9260 0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 -1.2920 -2.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -2.8020 -3.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 -0.1440 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 -2.1290 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -0.9320 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 -3.7950 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -4.4320 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 -3.9210 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 -2.8740 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 -2.7360 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 -1.1510 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 -2.1730 -3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 6 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 20 0 20 0 $$$$ 16016_n OpenBabel05251115313D 12 11 0 0 0 0 0 0 0 0999 V2000 0.8570 -0.0470 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 -0.9440 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 0.9570 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 0.2080 0.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 -1.6770 1.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 1.4900 -1.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 -1.6410 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 -0.3330 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 1.7750 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 0.4720 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 -2.2180 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 1.9380 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 12 0 12 0 $$$$ 16055_n OpenBabel05251115313D 23 22 0 0 0 0 0 0 0 0999 V2000 -0.0440 1.8210 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 1.2260 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 2.3750 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 1.8670 2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 3.0260 3.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 3.9880 2.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 0.4660 1.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 3.0750 0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 1.1010 1.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6020 2.4670 4.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 1.6050 0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 2.4660 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 0.5630 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 3.0670 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 1.2310 3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 3.6010 3.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1840 3.4250 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 4.6760 2.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8110 4.5840 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 -0.2410 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 2.5130 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 0.3090 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 1.9630 3.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 1 11 2 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 6 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 23 0 23 0 $$$$ 16551_n OpenBabel05251115313D 45 46 0 0 0 0 0 0 0 0999 V2000 0.9450 1.2760 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 1.5740 -1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4940 1.0880 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 0.0600 -0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 2.4130 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 2.2750 0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 3.5290 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 4.7650 0.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 3.5920 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 2.3180 0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 4.6260 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 5.9820 0.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 1.3530 -2.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 1.8900 -3.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0130 3.2990 -3.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 1.1350 -4.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 1.5470 -5.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 -0.3760 -4.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 -1.1030 -5.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -0.7940 -2.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 -0.0540 -2.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 -2.3000 -2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8170 -2.6790 -1.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 0.3260 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 0.7900 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 -0.0750 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 2.6720 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 2.0430 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 3.3110 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 4.7210 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 3.8740 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 4.5150 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 4.4240 2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 6.1730 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 1.8830 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 1.7190 -3.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 3.4890 -3.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 1.3370 -4.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 2.4820 -5.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -0.5900 -4.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 -0.8550 -5.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -0.6150 -2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -2.5110 -3.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 -2.8900 -3.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 -2.5120 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 3 5 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 7 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 9 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 10 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 12 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 20 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 20 21 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 23 1 0 0 0 0 23 45 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 45 0 45 0 $$$$ 16802_n OpenBabel05251115313D 28 27 0 0 0 0 0 0 0 0999 V2000 3.4470 0.6440 1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3610 0.0690 0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 -0.1920 1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -0.6860 0.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 -1.0550 2.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 2.2860 3.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 2.7010 4.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 0.7810 6.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 1.3400 6.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 0.8420 5.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 -0.1210 2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 1.2980 3.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 1.3520 4.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 0.7050 5.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 1.6670 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 0.6830 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 0.0420 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -1.9390 2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 2.1090 3.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 3.2890 4.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 1.6850 6.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 1.0660 7.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 2.4360 6.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -0.0970 6.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0320 -0.3930 3.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 1.5730 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 0.7810 3.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 -0.3680 5.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 5 18 1 0 0 0 0 5 11 1 0 0 0 0 6 19 1 0 0 0 0 6 12 1 0 0 0 0 7 20 1 0 0 0 0 7 13 1 0 0 0 0 8 21 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 14 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 28 0 28 0 $$$$ 16880_n OpenBabel05251115313D 20 19 0 0 0 0 0 0 0 0999 V2000 -0.3750 -1.2690 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 -0.1020 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 0.2490 -2.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 -0.9130 -3.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -0.4710 -4.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 -1.5690 -5.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 -1.1790 0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 0.3800 -1.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 1.4280 -3.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -2.0220 -2.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 -2.2100 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -1.2780 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 0.4730 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 -1.2170 -3.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.1570 -4.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 0.3690 -5.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -1.3140 -6.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -0.3720 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 1.2750 -3.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 -2.7560 -3.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 6 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 20 0 20 0 $$$$ 17012_n OpenBabel05251115323D 39 39 0 0 0 0 0 0 0 0999 V2000 -1.1550 0.8940 1.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 0.1130 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 -0.2370 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 0.4620 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 1.9720 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 2.8620 1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1350 -0.1110 0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 4.1900 1.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 2.3120 2.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 -1.1800 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -0.9270 2.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1290 -1.8730 1.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -0.0100 3.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -2.1940 3.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 0.1280 5.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 2.1630 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 2.9610 0.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 0.1620 -1.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 0.0260 -3.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -0.3790 -1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 -1.2130 -1.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 0.6750 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 -1.3190 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 0.3020 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 2.4700 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 2.4270 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 0.2920 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -1.8610 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 -0.4650 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 -1.3260 2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 -0.4230 4.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 0.9980 3.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -2.6520 3.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 -0.7150 5.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 3.0780 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3670 0.7880 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 1.1230 -3.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 -0.3940 -3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 -0.3510 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 16 1 0 0 0 0 6 9 2 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 27 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 39 0 39 0 $$$$ 17057_n OpenBabel05251115323D 45 46 0 0 0 0 0 0 0 0999 V2000 5.3070 2.4600 2.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 1.1710 2.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2830 0.2230 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 0.7540 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2760 3.0250 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 2.1910 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 1.3360 4.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -0.0760 4.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 1.3500 2.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 -0.4780 3.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 0.5570 1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 0.1830 2.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 2.2470 4.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 -0.1100 5.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 -1.9040 3.5800 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 1.3710 2.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 -0.6910 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -0.2720 1.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6880 0.0810 1.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 -0.0730 -1.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 2.7820 -1.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 4.4580 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 4.4300 1.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 0.7980 3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 -0.7980 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0240 0.7650 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3180 3.0980 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 2.1740 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 1.6630 4.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 -0.7740 4.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4150 -0.1830 4.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 1.1620 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 -0.5520 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 3.1260 4.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 0.5280 6.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 -2.3160 4.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 -1.4200 2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -1.1760 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -1.0180 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1390 0.9170 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4880 -0.9560 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 2.2790 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 5.0480 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 4.9350 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2650 4.0290 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 27 1 0 0 0 0 6 21 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 18 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 45 0 45 0 $$$$ 17108_n OpenBabel05251115323D 20 19 0 0 0 0 0 0 0 0999 V2000 -1.2190 -0.6050 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -0.8760 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 -1.9270 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -2.4950 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.4640 1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 -0.8930 0.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 0.5220 -1.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 0.3570 0.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 -1.4580 -1.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 -3.5390 0.5460 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 -1.4170 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -1.2960 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 -2.7840 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 -2.9490 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 -1.9920 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 -0.6740 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 -0.2880 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 0.8100 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 -0.7240 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 -3.1970 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 6 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 20 0 20 0 $$$$ 17122_n OpenBabel05251115323D 30 29 0 0 0 0 0 0 0 0999 V2000 4.1400 3.7420 3.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 3.5870 3.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 4.4310 1.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 5.9410 2.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 6.8820 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 6.6680 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 7.7120 -0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 4.1340 4.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 2.1880 2.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 3.9770 0.9690 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 6.1770 2.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 6.7340 0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 1.7140 2.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 2.3830 3.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 0.2640 2.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 3.5500 3.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 3.9100 4.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 4.2300 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 6.1950 3.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 7.9200 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 6.7030 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 5.7000 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 7.7000 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 1.6160 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 4.3800 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 7.0730 3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 6.9120 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 0.0030 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 0.0680 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -0.3610 3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 5 6 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 7 1 0 0 0 0 7 23 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 30 0 30 0 $$$$ 17140_n OpenBabel05251115323D 20 19 0 0 0 0 0 0 0 0999 V2000 1.1130 0.2300 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 1.0590 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 0.7970 1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 1.5720 2.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 0.6830 -1.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 2.4570 0.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 0.1850 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 -0.6300 0.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 1.1710 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7810 2.3130 -0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 -0.8130 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 0.7560 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.2710 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 1.0850 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 1.4150 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 1.6140 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 2.9670 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 1.4880 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 0.6790 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 2.7900 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 20 0 20 0 $$$$ 17173_n OpenBabel05251115323D 20 19 0 0 0 0 0 0 0 0999 V2000 1.5110 0.9080 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -0.3770 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 -1.6100 -1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 -2.9050 -1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -3.3160 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 -3.6890 0.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 2.0330 -1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 -0.4250 -0.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 -1.7230 -1.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -3.9810 -2.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.9390 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 0.9730 -2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -1.4770 -2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 -2.7530 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 -4.1900 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 -2.5020 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 -3.9660 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 2.0200 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 -1.7580 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -4.1370 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 6 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 20 0 20 0 $$$$ 17306_n OpenBabel05251115333D 45 46 0 0 0 0 0 0 0 0999 V2000 1.1720 1.5600 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 0.3120 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2510 1.5150 0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -0.9920 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 0.3620 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 -0.9620 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 1.7630 -1.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 0.3510 0.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 -2.0700 0.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 -2.0040 -0.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 0.4450 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 1.6330 -0.6020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 -3.3340 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 -4.3580 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 -3.5230 1.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -4.2050 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 -3.3310 1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1870 -4.3630 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -4.1820 -2.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 -5.2180 -1.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5780 -4.1470 1.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5670 -3.4940 3.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -2.4910 3.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 2.4380 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 0.3260 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -1.1130 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 0.3690 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -1.0160 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 1.0400 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 0.3670 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -2.0970 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 0.4530 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 -0.4210 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 2.4110 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 -3.5420 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 -5.3720 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 -3.2100 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 -2.3180 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 -5.3780 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 -3.3110 -2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 -5.1470 -2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1070 -4.7830 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 -4.4930 3.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 -3.3750 3.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 -2.5680 3.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 24 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 12 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 45 0 45 0 $$$$ 17317_n OpenBabel05251115333D 24 23 0 0 0 0 0 0 0 0999 V2000 -0.2140 -1.1050 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 -1.4250 -1.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 -0.9600 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 -0.5560 0.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 -0.7840 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 -0.0490 -0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0320 -2.1570 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 -2.9220 -0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 -2.0280 1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.3490 1.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 -1.3130 2.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 -1.3820 3.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 -1.9130 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -0.1620 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 -0.7340 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -0.1960 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 -0.5430 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -2.6860 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 -3.7950 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 -1.4750 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8970 -3.3160 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 -0.2530 2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 -1.8050 3.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 -0.9470 4.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 24 0 24 0 $$$$ 17378_n OpenBabel05251115333D 12 11 0 0 0 0 0 0 0 0999 V2000 1.1290 0.0800 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -0.8600 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 0.0000 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 0.4610 -1.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 1.4230 -0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.7230 -1.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 -0.1910 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 -0.9020 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 -1.0320 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 0.6530 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -0.1010 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 1.6990 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 12 0 12 0 $$$$ 17399_n OpenBabel05251115333D 20 19 0 0 0 0 0 0 0 0999 V2000 5.2630 0.1170 -1.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 -0.2440 -3.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 -0.8160 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.9900 -0.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 -0.2540 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 -1.0990 1.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 -0.0360 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 0.9830 -1.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -1.3240 -1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 -1.0200 -2.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3460 0.0250 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9670 1.1630 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0610 -0.1630 -3.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 0.7220 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 -1.9820 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 0.3130 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 1.1880 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -2.0900 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 -1.7170 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 -1.8010 -2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 9 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 20 0 20 0 $$$$ 17535_n OpenBabel05251115333D 20 20 0 0 0 0 0 0 0 0999 V2000 0.7780 1.1870 -0.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 0.0450 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 1.3080 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 0.0880 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 -1.2030 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 -1.2590 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 2.4930 -0.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 0.2100 0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 -2.3620 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 -1.4550 -1.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 0.1230 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 0.0210 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 1.4000 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 0.0690 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -1.1910 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 -2.1140 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 2.6150 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 -0.5400 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 -2.4260 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -0.7070 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 20 0 20 0 $$$$ 17784_n OpenBabel05251115333D 26 25 0 0 0 0 0 0 0 0999 V2000 1.2490 -0.3950 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -0.7170 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 -1.8510 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 -1.5370 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 -0.1650 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 0.0280 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 0.5160 -2.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 -1.3450 1.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -1.1300 -1.6270 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7070 -2.3190 -1.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -1.7560 1.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.9660 0.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 0.7580 1.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 0.1870 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 -2.7120 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 -2.3160 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2230 -0.1650 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7680 0.7790 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 -0.9160 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 1.3700 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -2.0540 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 -0.4850 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -1.1390 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 -1.6400 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 -1.1690 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 0.9620 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 7 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M CHG 1 9 1 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 26 0 26 0 $$$$ 17886_n OpenBabel05251115333D 22 21 0 0 0 0 0 0 0 0999 V2000 2.7110 -6.1970 3.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 -7.5610 4.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 -8.5350 1.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 -8.4800 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -9.3340 -0.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 -6.0500 2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -4.9850 1.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 -6.7950 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 -5.4610 -0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 -7.0950 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 -6.9830 -1.8190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -6.9580 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 -6.6610 2.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 -5.5670 4.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 -5.8780 4.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 -7.8540 3.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 -7.5030 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5960 -5.3540 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -6.3580 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 -7.1500 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 -8.0050 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -5.7570 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 22 0 22 0 $$$$ 17979_n OpenBabel05251115333D 20 19 0 0 0 0 0 0 0 0999 V2000 0.3850 -1.0960 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 -0.9480 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 0.0750 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -0.2150 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 -1.5850 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 -1.7100 -1.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -2.1740 1.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 -2.2110 -1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 1.3670 -0.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 0.8190 -1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 -0.2230 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.5700 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 0.0820 -2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -0.1840 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -1.6630 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 -2.4010 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 -2.5500 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -2.8320 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 2.0410 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 0.7040 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 6 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 20 0 20 0 $$$$ 17992_n OpenBabel05251115333D 45 46 0 0 0 0 0 0 0 0999 V2000 0.3940 0.6100 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 1.5960 0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 0.6930 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 1.7750 -1.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -0.6920 -1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -1.5640 -0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -1.1130 -1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 -0.2830 -2.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -0.8570 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 -1.4430 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -1.2060 -2.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 -0.8370 1.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 -2.1340 1.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 -2.3340 2.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 -2.1180 3.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -1.2400 4.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -1.9270 3.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -2.9310 1.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 -1.1040 3.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 -1.4470 4.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2900 1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 -1.0970 5.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8060 -3.5260 0.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 0.7770 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 1.5260 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 0.7640 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 2.6020 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 -0.7040 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0630 -1.0600 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 -2.1490 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3600 0.6200 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 -2.5320 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 -0.9670 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 -1.5390 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 -2.6980 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 -1.3660 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 -3.0890 4.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -0.2470 3.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 -2.9040 3.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 -0.9670 4.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3820 -1.9810 4.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 -4.2500 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 -2.8530 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 -0.6770 5.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 -3.9310 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 3 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 3 5 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 8 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 45 0 45 0 $$$$ 2179_n OpenBabel05251115333D 23 23 0 0 0 0 0 0 0 0999 V2000 0.7750 1.1800 -0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 0.0330 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 1.3060 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.0890 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 -1.2040 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -1.2660 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 2.4930 -0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 0.2170 0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -2.3600 -0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4660 -1.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 0.0170 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 0.1050 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 1.4010 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 0.0720 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 -1.1920 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -2.1270 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 2.6190 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 -0.5300 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 -2.4250 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 -0.7170 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.0240 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -0.8580 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 0.9340 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 23 0 23 0 $$$$ 2181_n OpenBabel05251115333D 23 23 0 0 0 0 0 0 0 0999 V2000 0.7630 1.1800 -0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 0.0350 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 1.2390 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 0.0180 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.2850 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 -1.2850 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 2.4410 -0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 0.0480 -1.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -1.4230 1.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -2.4390 0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 0.1540 1.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 0.0540 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 1.2840 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 0.0710 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 -2.1480 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 -1.3760 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 2.4670 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 0.0400 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 -1.4530 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 -2.4670 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 -0.0090 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 1.1610 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.5810 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 23 0 23 0 $$$$ 27469_n OpenBabel05251115343D 22 21 0 0 0 0 0 0 0 0999 V2000 3.2930 1.3830 -4.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 0.0650 -4.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 -0.7020 -3.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 -0.0530 -2.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 0.1540 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 1.0970 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 1.0880 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -0.5090 -5.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 1.9660 0.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 -1.9200 -3.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4180 -0.9090 -3.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 -1.1220 -0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 2.4520 -1.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 0.9090 -3.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9130 0.5810 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 0.7530 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 0.0750 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 1.4140 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 2.8590 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6050 -1.0600 -3.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4770 -1.7130 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 2.5440 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 9 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 22 0 22 0 $$$$ 27503_n OpenBabel05251115343D 26 25 0 0 0 0 0 0 0 0999 V2000 -0.2060 -3.1150 2.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -2.0120 2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -2.5870 1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 -3.5990 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -4.3190 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 -5.5710 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 -5.2100 -2.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 -3.2380 1.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 -1.1900 0.9650 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9310 -1.4850 1.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -2.8810 -0.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 -4.7310 1.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 -3.7910 3.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 -1.3610 2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -3.0910 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -4.3550 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 -3.6260 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -6.2450 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -6.1010 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 -5.9850 -2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 -1.7600 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 -0.5940 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 -0.6050 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 -1.7790 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -3.4690 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7330 -5.1360 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 7 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M CHG 1 9 1 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 26 0 26 0 $$$$ 27550_n OpenBabel05251115343D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.8570 -1.0090 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.2320 -0.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 -0.6970 -3.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 2.2400 -2.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 0.0210 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 -0.1440 -0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 -1.3150 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 -2.4000 -0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 1.3920 -2.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 0.7500 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 0.3900 -3.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 -0.3950 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -1.9180 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 1.7330 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 0.6110 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 -0.6710 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 -1.5900 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 -2.2500 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 2.0220 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 1.5490 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 0.7460 -4.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 14 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 21 0 21 0 $$$$ 27605_n OpenBabel05251115343D 24 23 0 0 0 0 0 0 0 0999 V2000 2.5030 -1.5350 -2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.8960 -1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 -1.1420 -2.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -0.0250 -3.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 -0.0620 -4.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 -1.3800 -5.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 -1.2990 -6.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 -0.8120 -1.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -0.6260 -0.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -1.1650 -2.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 -0.1390 -4.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 1.0420 -5.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 -2.5770 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 -1.5250 -3.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 -2.1230 -3.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 0.9470 -3.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 0.0570 -4.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 -2.2280 -4.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -1.5400 -6.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -2.1050 -6.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -0.8150 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 -0.3310 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 0.5640 -5.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 1.0790 -6.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 7 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 24 0 24 0 $$$$ 27778_n OpenBabel05251115343D 22 21 0 0 0 0 0 0 0 0999 V2000 -0.1790 3.4410 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 2.3270 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 2.5680 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 2.5610 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 2.6270 -2.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 2.5710 -2.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 4.1570 1.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 2.1990 -0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 3.6710 -0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 3.8450 -3.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 3.4920 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 1.3800 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 3.5260 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 1.7550 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 1.6280 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 1.7680 -3.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 3.4380 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 2.5860 -3.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 1.6460 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 2.9940 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 4.4930 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 3.8960 -4.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 6 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 22 0 22 0 $$$$ 27861_n OpenBabel05251115343D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.7340 -1.2400 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -0.4550 -0.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 2.3830 -3.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 1.9520 -1.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 0.1930 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 0.9660 1.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 -1.2750 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -2.1170 -0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 0.9120 -1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 0.6480 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 1.3060 -2.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 -0.7270 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 -2.2430 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0070 2.1040 -2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 0.2770 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 0.9270 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 -1.6170 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -2.1080 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 -0.0130 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 1.5450 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 0.6320 -3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 14 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 21 0 21 0 $$$$ 27904_n OpenBabel05251115343D 16 15 0 0 0 0 0 0 0 0999 V2000 1.2390 -1.9170 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 -0.6640 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -2.8700 2.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -2.5940 0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 -4.0000 2.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -1.0500 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 0.2330 0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 -0.7950 1.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -1.5980 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 -0.1430 2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 -3.2160 2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 -2.3420 3.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -3.3570 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -4.5940 3.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -1.6120 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -0.1830 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 16 0 16 0 $$$$ 27975_n OpenBabel05251115343D 12 11 0 0 0 0 0 0 0 0999 V2000 1.1350 -0.1180 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 0.0840 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 0.0230 1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -1.0210 2.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -1.4090 -0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 0.5270 0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 0.6460 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 0.0250 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 1.0070 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 -0.0600 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 -0.9650 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -2.0980 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 12 0 12 0 $$$$ 28014_n OpenBabel05251115343D 24 23 0 0 0 0 0 0 0 0999 V2000 -1.7540 2.4050 2.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3350 2.2910 3.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 0.8280 2.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 0.6160 3.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 0.9960 4.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 0.8020 5.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 -0.5760 5.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 3.1170 1.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 3.1580 2.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 0.4410 1.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 -0.7690 3.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 0.2470 5.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 1.8060 3.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 2.5760 4.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 0.1780 3.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.2280 2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 2.0660 4.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 1.2540 6.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1180 1.3170 4.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 -1.0080 4.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 4.0640 2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 1.0090 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -1.0190 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 -0.6840 5.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 7 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 24 0 24 0 $$$$ 28029_n OpenBabel05251115343D 23 22 0 0 0 0 0 0 0 0999 V2000 0.0020 0.5660 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 1.9000 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 2.3390 -1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 2.5210 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 3.3280 -1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 2.6100 -2.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 -0.3990 -0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 1.8430 -1.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 1.3800 -2.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 1.2430 -0.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 3.5180 -0.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.4800 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 2.6530 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 3.3050 -2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 3.0890 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 4.3160 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 1.5910 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 3.1670 -3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 2.5630 -3.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 1.2160 -2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 0.5330 -2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 1.3470 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 4.0560 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 5 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 6 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 23 0 23 0 $$$$ 28037_n OpenBabel05251115343D 30 30 0 0 0 0 0 0 0 0999 V2000 -0.7610 0.7590 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 0.8970 -1.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 -0.5600 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -1.7470 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 -2.9930 -0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5170 -1.6270 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 -1.8320 2.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 -0.2430 1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 0.8060 0.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 -0.0780 2.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 1.1660 2.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 -0.6050 -2.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 0.1400 -2.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 0.7980 -1.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 0.0510 -3.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.5990 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 1.7160 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -0.6100 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 -1.7250 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -3.0630 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -2.4150 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 -1.1410 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 -0.1670 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 -0.1070 3.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -0.8950 2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 1.8990 2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 -1.1440 -2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 -0.8500 -4.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 0.9380 -4.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 0.0030 -4.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 6 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 8 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 9 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 11 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 30 0 30 0 $$$$ 28120_n OpenBabel05251115353D 24 23 0 0 0 0 0 0 0 0999 V2000 1.0110 -0.0380 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 -1.3780 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -2.5580 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 -2.3060 2.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -1.3530 2.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 0.9690 -0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 -1.2380 -0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 -3.7400 0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 -0.1680 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1310 -0.7820 -0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 0.9390 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 2.1110 0.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 0.2900 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -1.6290 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 -2.7500 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -3.2530 2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 -1.9500 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 -1.2010 3.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 0.7450 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 -0.5330 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -3.6330 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2150 0.6190 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 1.1820 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 1.9280 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 5 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 12 1 0 0 0 0 12 24 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 24 0 24 0 $$$$ 28140_n OpenBabel05251115353D 23 22 0 0 0 0 0 0 0 0999 V2000 -0.7150 1.6110 -3.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 1.1900 -2.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 0.8010 -2.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 1.9990 -3.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 1.5890 -3.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 2.7930 -3.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 0.9530 -4.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 0.0560 -2.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 0.3470 -1.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 3.0890 -2.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 0.5230 -4.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 2.5730 -4.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 2.0150 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 -0.0150 -3.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 2.3280 -4.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 1.2450 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 3.1360 -4.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6210 2.4960 -3.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 3.6180 -3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 0.2700 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -0.4180 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.8320 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7310 0.2340 -4.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 5 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 6 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 23 0 23 0 $$$$ 28189_n OpenBabel05251115353D 45 45 0 0 0 0 0 0 0 0999 V2000 2.8480 2.5400 -3.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 1.3730 -2.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 0.2520 -2.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -1.0940 -2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 -2.2930 -1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -2.5610 -3.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 2.9390 -4.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 1.8180 -1.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 0.7140 -1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 -0.9960 -0.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 -2.1160 -0.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 -4.1500 -4.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 -5.3810 -3.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 -4.4330 -5.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -6.5850 -3.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -5.5090 -4.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 -6.8140 -4.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 -3.7940 -2.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 -5.1080 -2.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 -7.7580 -3.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 -7.8810 -4.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 -5.6360 -6.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -6.4890 -5.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 3.0150 -2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 1.0040 -3.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 0.1260 -3.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.3530 -2.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 -3.1840 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 -2.6270 -4.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 -1.7490 -3.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 2.1600 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 0.1090 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -0.3830 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -2.8880 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -3.3210 -4.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 -5.6160 -4.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 -6.3830 -2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 -5.2560 -4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 -7.0940 -5.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 -4.8850 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 -7.6320 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 -8.6770 -4.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 -4.6350 -6.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1210 -5.9910 -7.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5390 -7.3900 -5.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 8 1 0 0 0 0 2 25 1 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 26 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 0 0 0 0 4 5 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 0 0 0 0 5 6 1 0 0 0 0 6 18 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 23 1 0 0 0 0 23 45 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 45 0 45 0 $$$$ 28378_n OpenBabel05251115353D 22 21 0 0 0 0 0 0 0 0999 V2000 -1.4120 -2.9550 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 -2.7580 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -1.8170 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -2.2920 -2.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 -3.6750 -2.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 -3.7740 -1.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 -3.0900 -2.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 -2.5800 -0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.1980 0.9670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 -0.5220 -1.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 -1.3090 -3.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 -4.6970 -2.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 -4.7430 -0.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 -3.5710 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 -3.7320 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 -1.7350 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 -2.3490 -3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 -3.8450 -3.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7870 -1.3540 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 0.1110 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 -1.1790 -2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -5.5620 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 22 0 22 0 $$$$ 28385_n OpenBabel05251115353D 24 23 0 0 0 0 0 0 0 0999 V2000 1.7020 -0.2110 -2.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 0.7210 -1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 2.0760 -1.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 3.1090 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 4.3750 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 5.1170 -2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 6.3120 -2.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 -1.3460 -2.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 0.1690 -0.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 1.8440 -1.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 3.5260 -1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 5.2600 0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 0.0750 -3.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 0.8440 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 2.4740 -2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 2.6570 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 4.0960 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 4.4910 -2.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 5.3750 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 6.9020 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 -0.6680 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 1.4870 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 2.8030 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 5.5250 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 7 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 24 0 24 0 $$$$ 28458_n OpenBabel05251115353D 24 23 0 0 0 0 0 0 0 0999 V2000 -1.1160 -4.6130 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 -4.3330 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -3.4580 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -2.8960 -1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -3.9690 -2.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -4.9250 -1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -5.7970 -2.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -5.7600 0.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 -5.5760 -1.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 -2.3480 0.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 -2.0480 -2.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 -3.2840 -3.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -3.7960 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 -3.7970 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5960 -4.0430 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 -2.2810 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 -4.5430 -3.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 -5.5410 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0650 -4.3390 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 -6.3920 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -6.1140 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -1.7960 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -1.6400 -3.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 -3.9020 -4.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 7 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 24 0 24 0 $$$$ 28480_n OpenBabel05251115353D 20 19 0 0 0 0 0 0 0 0999 V2000 -1.3780 -0.2470 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 -0.0640 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -1.4080 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 -1.3990 1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 -0.3510 2.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 -0.5360 2.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 0.3780 1.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 0.9440 2.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -2.4290 0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -2.7040 2.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 -0.9520 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 0.2410 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 -1.6370 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 -1.1920 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 -0.4710 3.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 0.6650 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4940 0.1020 3.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 1.7740 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 -3.2820 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 -2.7590 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 6 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 20 0 20 0 $$$$ 28481_n OpenBabel05251115363D 22 21 0 0 0 0 0 0 0 0999 V2000 -0.0720 0.8890 -0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 -0.3160 -3.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 -0.6790 -1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 -1.8560 -1.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8810 1.5410 -1.6470 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3390 1.6510 1.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 2.7140 -0.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.6550 -0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 0.5950 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 1.4450 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 0.7640 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5190 0.3810 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 1.3690 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5130 1.3160 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5370 2.4650 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 2.6080 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 -1.2250 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 0.4190 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 1.6520 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4130 -0.1430 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4470 -0.0310 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 2.3510 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 14 1 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 6 11 1 0 0 0 0 7 16 1 0 0 0 0 7 10 1 0 0 0 0 8 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 22 0 22 0 $$$$ 28587_n OpenBabel05251115363D 16 15 0 0 0 0 0 0 0 0999 V2000 2.7120 0.8920 -1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 0.9710 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 2.2230 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 3.5250 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 3.5600 0.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 1.4970 -2.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 -0.2100 -0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 2.2020 0.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 0.0840 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 0.9820 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 2.2080 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 4.3850 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 3.5870 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 4.3600 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2060 -0.2210 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 2.2410 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 16 0 16 0 $$$$ 28816_n OpenBabel05251115363D 19 18 0 0 0 0 0 0 0 0999 V2000 -0.2430 -1.7830 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -0.3680 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -0.3000 -2.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 -1.0760 -2.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 -0.6020 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 0.7550 -1.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 -2.6380 -1.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 1.0700 -2.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 -1.0300 -3.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 -1.9500 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 0.1470 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 0.1510 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -0.7610 -2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 -2.1350 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0620 -1.2520 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -0.7060 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 0.8580 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 1.5540 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 -0.1360 -3.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 6 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 19 0 19 0 $$$$ 28879_n OpenBabel05251115363D 40 40 0 0 0 0 0 0 0 0999 V2000 0.3990 1.4130 -0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 0.0170 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -0.8110 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -0.5910 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 0.9220 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 -0.4280 -2.3980 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6240 1.6320 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 -1.1870 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 0.9920 1.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 2.5150 2.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 -0.4830 1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -1.8920 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 0.4100 2.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 -2.1960 3.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 -2.9200 1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 1.7290 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 3.1020 -0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -3.5520 3.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -3.7790 3.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -2.8780 3.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1230 -5.1380 3.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 -0.0550 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 -1.8830 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 -1.0950 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 1.1090 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 1.2760 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 0.5670 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 -0.7470 -3.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 -0.8560 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 -1.1200 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -0.5030 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -1.9200 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 1.2990 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -2.0880 3.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 -1.4930 3.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 -2.9200 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 3.6650 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -5.8950 3.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 -5.1420 4.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -5.3870 3.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 16 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 2 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 30 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M CHG 1 6 1 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 40 0 40 0 $$$$ 28881_n OpenBabel05251115373D 38 38 0 0 0 0 0 0 0 0999 V2000 5.4670 2.1420 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 3.0140 2.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 3.8920 3.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 3.3110 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 2.5440 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2880 4.2100 2.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5080 3.3950 2.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 1.4850 2.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 0.5480 3.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 5.0850 3.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 0.7630 1.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6000 4.1860 1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 1.0590 3.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 2.6950 2.2850 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 3.3790 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 4.2940 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 3.9100 -2.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 3.3370 -0.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 5.5720 -0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 3.8690 -0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1310 2.2420 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0450 2.4180 3.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 3.2010 3.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 4.2250 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.6310 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1040 2.4800 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9140 3.9670 3.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 -0.0520 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 -0.1360 3.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 1.0730 3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 5.7820 2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3260 0.1890 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1050 4.9920 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 3.2380 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 2.3710 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5770 3.2260 -2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 4.9090 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 3.9700 -3.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 22 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 24 1 0 0 0 0 5 18 1 0 0 0 0 5 25 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 14 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 19 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 38 0 38 0 $$$$ 29025_n OpenBabel05251115373D 40 40 0 0 0 0 0 0 0 0999 V2000 0.1440 -0.3250 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 0.2990 -1.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 0.4580 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -0.8000 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -1.2600 1.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 -0.2870 -2.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 0.0060 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 0.4340 -1.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 -0.0530 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 -0.5460 1.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -0.9920 2.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 0.4080 -3.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -1.6900 -2.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 -1.3210 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 1.0280 0.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 0.0680 3.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 1.6680 -3.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -0.2370 -4.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 -2.4220 0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 -0.3480 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 -2.0610 3.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -2.0630 3.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 0.7060 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 1.5030 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 -1.8810 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 -2.1640 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 -0.0680 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 0.7950 -2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8010 -0.4360 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 1.0240 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -0.8360 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 -1.8380 -3.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 -1.5090 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -1.2400 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 1.1560 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 -3.2280 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -1.3850 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 -3.0480 3.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 -1.8610 4.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -2.2220 3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 23 1 0 0 0 0 1 20 1 0 0 0 0 2 6 1 0 0 0 0 2 20 1 0 0 0 0 3 8 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 11 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 18 2 0 0 0 0 12 17 1 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > ChEBI > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 40 0 40 0 $$$$ 30624_n OpenBabel05251115373D 22 21 0 0 0 0 0 0 0 0999 V2000 -2.1960 -1.1800 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 -0.0660 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 1.2730 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 1.2100 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 2.5610 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 -2.1870 -0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8050 -0.4330 0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 1.5670 -1.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 0.8340 1.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 3.5660 0.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3730 2.9890 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 2.1330 -1.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 4.1510 -0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 -1.1090 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 0.0800 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 2.0480 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 0.4510 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 2.4450 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 -0.7130 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 2.4530 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 1.4780 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 4.3920 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 16 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 22 0 22 0 $$$$ 32817_n OpenBabel05251115373D 29 28 0 0 0 0 0 0 0 0999 V2000 5.8430 1.9780 -3.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1400 1.3410 -3.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 -0.1270 -2.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4650 -0.3340 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8060 -1.8160 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9170 -2.1190 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0520 -3.6380 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2360 -4.3310 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5020 -3.7660 0.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 1.3520 -3.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1600 2.0030 -3.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2800 0.0250 -0.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7930 -2.6480 -1.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0140 -1.4240 1.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1820 -3.8460 2.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 3.2690 -3.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0990 -0.5440 -3.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3320 -0.6500 -3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3030 0.3050 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7640 -2.0440 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9920 -1.7920 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1250 -4.1380 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2450 -5.3850 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1080 -4.3010 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5830 -2.8780 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0580 0.9390 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 -2.4710 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8900 -0.4830 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9880 -3.4600 2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 4 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 4 5 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 7 15 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 9 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 29 0 29 0 $$$$ 36219_n OpenBabel05251115373D 45 46 0 0 0 0 0 0 0 0999 V2000 4.0330 -4.3280 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 -3.7730 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 -5.4950 1.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 -3.4050 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 -5.1860 1.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -4.6300 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 -3.3380 2.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5360 -2.6120 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 -2.9430 -1.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 -4.2930 0.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 -6.4810 2.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 -6.9440 3.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 -3.8060 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 -4.8840 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 -3.4130 0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 -4.3600 -2.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 -2.8100 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 -3.8450 -1.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 -5.1840 -2.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 -5.3770 -3.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 -4.9140 -1.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1510 -2.3040 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -1.2760 0.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 -4.6210 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9760 -4.5490 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 -2.5850 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 -4.4470 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 -5.4310 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 -2.5670 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 -2.2540 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 -3.6290 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 -7.2600 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 -6.2870 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 -7.1370 3.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 -2.9070 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 -5.8000 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -3.5220 -3.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -1.9450 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 -3.3610 -2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 -5.8460 -2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 -6.1090 -3.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -5.3300 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6550 -3.1330 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 -1.8790 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 -1.6090 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 24 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 12 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 45 0 45 0 $$$$ 4093_n OpenBabel05251115383D 24 24 0 0 0 0 0 0 0 0999 V2000 0.7350 1.2070 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 1.2420 -1.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 -0.0520 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -0.0450 -0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -1.3140 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -0.1750 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 -0.2640 0.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 2.2560 -0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 -1.3030 0.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 1.1400 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 -2.5810 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -3.7560 -0.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 2.1040 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 2.0060 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5960 -0.0440 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 -0.0550 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 -1.3530 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -0.1970 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 0.4630 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 3.0710 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 1.1510 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -2.5830 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -2.5990 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 -3.7840 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 9 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 10 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 24 0 24 0 $$$$ 4126_n OpenBabel05251115383D 22 22 0 0 0 0 0 0 0 0999 V2000 -0.8190 -1.0890 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 0.3780 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 1.0530 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 -2.0210 0.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 0.8170 -0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 0.2010 0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -1.8640 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 -1.1670 2.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 -1.1630 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 -1.8480 -0.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 2.5400 1.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 2.4560 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 3.4000 -0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 -1.2480 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 0.5270 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 1.0240 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -1.8810 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 1.7420 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -1.8870 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 -2.8980 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -0.2850 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 -1.4040 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 22 0 22 0 $$$$ 4139_n OpenBabel05251115383D 24 24 0 0 0 0 0 0 0 0999 V2000 0.7010 1.2930 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 2.4750 0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 0.0330 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 -0.0040 1.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -1.2260 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 -0.1180 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 -0.2290 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 2.3010 -0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -1.2340 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 1.2170 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -2.5010 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -3.6660 -0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 1.3410 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 2.4590 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 0.0620 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -0.1060 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -1.2390 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 -0.1450 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 0.4870 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 3.1360 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 1.2810 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 -2.5530 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -2.4820 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -3.7220 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 9 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 10 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 24 0 24 0 $$$$ 4153_n OpenBabel05251115383D 22 22 0 0 0 0 0 0 0 0999 V2000 0.6980 1.2010 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 -0.0040 0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 1.2040 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 -0.0770 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -1.2020 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 -1.3300 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 1.4540 -1.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 1.3590 1.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 -0.0160 -1.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 -2.5090 -0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 -1.3120 -1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -2.4820 -2.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 -0.7490 -2.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 2.0440 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 2.0760 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 -0.1420 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -2.0400 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 -1.4370 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 1.5890 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 0.6630 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 0.1030 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 -2.4560 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 22 0 22 0 $$$$ 4167_n OpenBabel05251115383D 24 24 0 0 0 0 0 0 0 0999 V2000 0.6620 1.3010 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 2.4670 0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 0.0410 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 0.1080 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -1.2170 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 -0.1450 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 -0.2990 0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 2.2790 -0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 -1.2720 0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 1.1640 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -2.4880 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -3.6560 -0.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 1.3960 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 2.5600 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -0.0060 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 0.1270 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.1990 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -0.1120 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 0.4310 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 3.0900 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 1.1270 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 -2.5470 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -2.4570 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -3.7270 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 9 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 10 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 24 0 24 0 $$$$ 4191_n OpenBabel05251115383D 24 24 0 0 0 0 0 0 0 0999 V2000 0.7080 1.2180 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 1.2310 -1.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -0.0310 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -0.0030 1.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -1.3040 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 -0.1780 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 -0.2590 0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 2.2430 -0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 -1.2790 0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 1.1670 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -2.5610 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 -3.7450 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 2.1230 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 1.9920 -2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 -0.0310 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 -0.0620 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 -1.3690 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 -0.2460 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2430 0.4470 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 3.0810 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 1.2550 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -2.5620 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 -2.5680 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 -3.7780 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 9 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 10 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 24 0 24 0 $$$$ 4208_n OpenBabel05251115383D 24 24 0 0 0 0 0 0 0 0999 V2000 0.6770 1.3300 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 2.4900 0.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 0.0590 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 0.1010 -0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -1.1910 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 -0.0800 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 -0.2000 0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 1.1980 1.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -1.2190 0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 1.2230 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -2.4700 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 -3.6310 -0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 1.4140 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 2.5670 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 0.0200 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 0.1120 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -1.1810 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 -0.0520 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 -0.2380 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 1.9950 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 2.0860 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -2.5240 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 -2.4560 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 -3.6880 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 9 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 10 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 24 0 24 0 $$$$ 4249_n OpenBabel05251115383D 24 24 0 0 0 0 0 0 0 0999 V2000 0.7810 1.2430 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -1.3000 -1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 0.1760 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 -1.1490 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 1.3840 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 2.5910 -0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 0.2230 0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -1.3660 1.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 -1.1560 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 -2.3190 0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.0030 0.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 -2.5810 -2.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 1.3540 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 2.0570 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 -1.2490 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 -0.5230 -2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 0.2370 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 -1.9820 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 1.4490 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 2.6960 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 0.1530 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 -0.7060 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -2.3170 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 -2.7080 -3.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 24 0 24 0 $$$$ 47952_n OpenBabel05251115383D 22 22 0 0 0 0 0 0 0 0999 V2000 0.6630 1.1940 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 0.0830 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 1.3020 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 -1.1960 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 0.0470 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 -1.2500 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 2.4410 -0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 -2.3720 -0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 0.1750 0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 -2.3600 0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 -0.6230 -1.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 0.1280 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 1.1420 -0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 0.2040 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 1.4310 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 -1.1250 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 -0.0430 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -1.3990 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 3.2320 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -3.1490 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 -0.5890 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -2.4540 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 22 0 22 0 $$$$ 506227_n OpenBabel05251115383D 30 30 0 0 0 0 0 0 0 0999 V2000 0.1470 1.1430 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 0.4260 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.0880 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -1.3000 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 -0.5660 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 0.8420 -0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 0.9170 -2.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 1.6550 -3.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 -1.7300 -1.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 -0.7670 -0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 1.0310 1.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 -0.7900 1.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 -1.6050 2.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 -1.0110 4.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 -2.7690 2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 2.2240 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 0.5740 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 -1.5330 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 -2.3730 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 -0.9970 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 -0.1410 -2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 1.3000 -2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 1.3410 -3.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 -2.6660 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -0.4100 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 0.6510 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.1790 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -0.6600 4.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 -1.7780 4.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 -0.1670 3.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 30 0 30 0 $$$$ 59277_n OpenBabel05251115393D 29 29 0 0 0 0 0 0 0 0999 V2000 0.5860 1.1080 -0.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 0.1590 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2850 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 -1.5160 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 -0.4340 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 0.9670 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 1.9440 -0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 -2.8200 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 0.4200 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 -2.2170 0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 -0.5780 0.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8990 -0.4710 1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -0.3090 2.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 -0.6730 2.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 0.2950 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 -1.4280 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -1.4470 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 -0.5400 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 1.1360 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 2.8190 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 -2.9800 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 0.2940 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -0.2830 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 1.4490 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.1090 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 -0.7380 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0090 -0.1570 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 -0.2690 3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 -1.7480 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 29 0 29 0 $$$$ 60312_n OpenBabel05251115393D 26 26 0 0 0 0 0 0 0 0999 V2000 0.7640 1.1720 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 -0.0260 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 1.1660 0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 -1.3370 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 -0.0250 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -1.2770 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 1.1380 -1.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 -0.0340 -0.3790 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5400 -2.4620 0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 -1.2300 1.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 0.1110 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 1.1790 -0.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 2.1040 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 0.0680 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 -1.4480 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 -0.1200 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 -2.1870 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 1.8770 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 -0.1360 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 -0.8020 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 0.8270 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 -2.3990 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -1.2710 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 0.3430 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 -0.8270 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2800 1.2830 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 12 1 0 0 0 0 12 26 1 0 0 0 0 M CHG 1 8 1 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 26 0 26 0 $$$$ 7027_n OpenBabel05251115393D 34 34 0 0 0 0 0 0 0 0999 V2000 0.4640 1.1610 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 0.1120 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -1.3110 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 -0.6580 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 0.5170 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 -1.2270 -0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 0.2220 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -2.6810 -1.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 1.7000 -1.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -0.2450 -1.9870 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0080 0.1230 2.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 -0.6670 1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 -0.4210 3.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 0.0510 1.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8920 0.0350 0.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 -1.6640 2.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9780 1.5080 1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.9970 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 0.2910 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -0.8030 -2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 -1.4150 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 1.2950 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 -0.5600 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 0.0770 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3790 -3.1790 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 2.1510 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 0.5390 -2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 0.0180 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 -1.0080 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 1.1750 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 -1.4690 3.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 -0.3600 4.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 0.1790 4.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 1.5850 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 19 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 14 1 0 0 0 0 5 22 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 16 2 0 0 0 0 12 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 17 34 1 0 0 0 0 M CHG 1 10 1 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 34 0 34 0 $$$$ 7539_n OpenBabel05251115403D 35 35 0 0 0 0 0 0 0 0999 V2000 -1.3250 0.8530 -0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 0.1000 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 -0.3530 -2.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 0.8790 -2.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 1.6210 -2.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 -1.0210 -2.7780 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8000 2.7200 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 0.4810 -4.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 1.9030 0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 3.8850 0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -1.0710 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 -2.1230 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 -1.7330 -0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 -1.4980 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 -2.9270 -0.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 -0.6100 1.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 2.0250 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 2.9130 -0.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 0.7480 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -1.0310 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 1.5520 -3.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 0.9650 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 2.5200 -2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -0.5550 -2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 -1.0210 -3.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 -1.9810 -2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 -0.1060 -4.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 -0.6220 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 -2.7860 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 -2.4180 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 -2.3010 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -0.9600 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 -3.5960 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 -0.2220 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 3.1580 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 17 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 2 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 27 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 18 35 1 0 0 0 0 M CHG 1 6 1 M END > UNNAMED > GENERATED BY OPEN BABEL 2.3.0 > 0 0 0 0 0 0 0 0 35 0 35 0 $$$$ 100_n OpenBabel05251116193D 78 80 0 0 0 0 0 0 0 0999 V2000 -0.6183 0.6917 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 0.7973 1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 -0.2285 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 1.2206 1.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 1.6441 2.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9262 0.9710 1.7212 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 1.2203 2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 1.7224 3.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1733 1.0449 1.1918 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2394 2.0343 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9890 0.2881 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 1.5622 3.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 1.4084 3.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9012 0.4886 4.4631 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 2.9858 4.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6921 3.0193 4.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 3.3174 5.5309 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 4.1254 6.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7407 4.5013 7.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5505 5.4072 8.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 5.9830 7.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 5.6623 6.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 4.7333 5.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1185 6.3136 5.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2653 6.0205 4.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8812 7.0854 6.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 3.8745 3.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 3.5543 3.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 5.4032 3.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6074 6.2188 2.3542 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 7.4965 2.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4832 7.9219 3.8717 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 8.3262 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 9.3541 2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 9.5733 3.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 10.1997 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8155 10.0491 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 9.0250 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 8.1649 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5661 7.1760 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 3.2693 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 3.8552 1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 3.6351 0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6066 0.4063 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 -0.0825 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3131 1.6137 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 0.4346 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 0.5333 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1709 1.5723 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9556 2.8294 0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 2.4904 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9569 0.0748 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4956 -0.6616 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 0.8621 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 0.6211 5.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5608 -0.4201 4.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 2.7290 5.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 4.1149 8.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2767 5.6866 9.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 6.6955 8.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4686 4.5281 4.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0920 6.5993 3.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4793 4.9607 3.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3566 6.3112 3.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7915 3.6440 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 5.7663 3.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 5.6211 4.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1196 10.6311 3.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1233 9.3248 4.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7880 8.9921 3.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7375 10.9973 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 10.7331 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 8.9275 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7159 7.0873 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 3.5102 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 4.9388 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 3.6538 2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 4.6140 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 47 1 0 0 0 0 5 41 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 17 18 1 0 0 0 0 17 57 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 21 22 2 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 41 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 39 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 37 38 2 0 0 0 0 37 72 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 39 40 1 0 0 0 0 40 74 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 M END $$$$ 101_n OpenBabel05251116193D 22 21 0 0 0 0 0 0 0 0999 V2000 -0.0034 0.2635 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 0.1740 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 0.0363 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 -0.9852 1.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 1.4351 2.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 1.4731 3.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 2.7020 4.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 1.4955 4.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 0.2990 4.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0183 0.3481 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 -0.6456 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 1.1228 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 -0.8534 2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7004 1.4825 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 2.3249 1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4779 2.7320 5.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 2.6713 3.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 3.6318 3.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 1.6019 5.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 2.3231 3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 0.5564 4.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 0.3925 5.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 M END $$$$ 102_n OpenBabel05251116193D 22 21 0 0 0 0 0 0 0 0999 V2000 -0.0034 0.2635 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 0.1740 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 0.0363 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 -0.9852 1.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 1.4351 2.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 1.4731 3.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 2.7020 4.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 1.4955 4.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 0.2990 4.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0183 0.3481 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 -0.6456 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 1.1228 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 -0.8534 2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7004 1.4825 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 2.3249 1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4779 2.7320 5.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 2.6713 3.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 3.6318 3.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 1.6019 5.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 2.3231 3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 0.5564 4.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 0.3925 5.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 M END $$$$ 103_n OpenBabel05251116193D 21 20 0 0 0 0 0 0 0 0999 V2000 -0.0809 0.0489 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 0.2369 1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 -0.6665 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 0.2835 1.9405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 1.4865 2.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 2.7958 1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 1.4021 1.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 1.4943 3.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 2.5202 4.1448 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 -0.0103 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 -0.8768 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 0.8547 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 0.0451 2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7938 3.6654 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 2.8357 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 2.9218 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 2.2380 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 1.6514 4.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 0.5242 3.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 2.5518 5.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7425 2.2178 3.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END $$$$ 10_n OpenBabel05251116193D 30 32 0 0 0 0 0 0 0 0999 V2000 -0.3904 -0.0433 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -0.0474 1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 -0.0185 2.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 0.0025 3.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -0.0002 4.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 -0.0318 3.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 -0.0192 4.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 0.0261 5.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 -0.0539 3.6584 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9288 -0.0419 3.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9579 -0.0385 3.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3199 -0.0197 3.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6840 -0.0063 4.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6835 -0.0070 5.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3401 -0.0248 5.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0572 0.0047 5.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1532 0.0112 5.5736 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -0.0993 2.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4774 -0.1720 1.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4713 -0.0628 2.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3953 -0.0388 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 -0.9249 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 0.8463 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 -0.0062 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 0.0278 4.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0779 0.0252 5.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7442 -0.0464 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0939 -0.0154 2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9222 0.0053 6.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6343 -0.0268 6.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 20 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 20 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 3 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END $$$$ 104_n OpenBabel05251116193D 15 14 0 0 0 0 0 0 0 0999 V2000 0.2654 0.3390 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 0.3782 1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 -0.2581 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 -0.2125 1.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 1.7909 2.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 1.7311 3.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 2.4865 4.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 1.0937 4.2631 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 0.0898 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0319 -0.4460 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 1.2714 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7425 -0.9325 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 2.2129 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 2.4756 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 2.3232 5.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 15 1 0 0 0 0 M END $$$$ 105_n OpenBabel05251116193D 79 80 0 0 0 0 0 0 0 0999 V2000 -0.1729 0.1421 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 0.2642 1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 -0.6083 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 0.1667 1.8337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6274 1.5554 2.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7203 1.4520 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 2.8344 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 1.6522 3.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9221 1.7493 3.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 2.4090 4.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9675 0.9843 4.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9269 0.5380 4.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1933 0.2577 5.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 0.5541 7.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2499 1.6071 7.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 -0.3343 8.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 -0.0760 9.5985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2034 -0.1818 10.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5058 -1.2120 9.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3789 -0.0198 11.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 -0.1201 12.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 -1.1697 11.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 0.7034 12.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7739 0.8447 13.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6019 0.9155 12.3527 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0515 0.9013 14.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4689 1.0103 14.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8220 1.2327 16.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3460 1.3782 16.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7941 1.6398 17.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3219 1.7764 17.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7763 2.0288 19.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3012 2.1222 19.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7359 2.3548 20.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2332 2.2973 21.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6585 2.9645 22.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0260 1.7082 20.4163 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 0.8048 9.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1007 0.8431 9.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5602 2.1424 9.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 0.3091 7.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1507 -0.7709 7.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9399 0.9084 6.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 0.2191 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2228 -0.8244 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 0.8978 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 -0.1618 2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 3.6856 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 2.7615 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 3.0711 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 0.4662 5.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 -0.8141 5.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.1960 7.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 -1.3961 8.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 0.9271 11.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -0.8067 12.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7358 -1.1766 11.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2908 -2.1660 11.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7223 -1.0338 10.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 1.3913 13.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9491 0.0865 14.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8591 1.8571 14.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3127 2.1301 16.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4535 0.3955 16.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8327 0.4662 16.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6938 2.2019 15.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3222 2.5571 18.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4602 0.8170 18.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7961 0.8622 17.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6601 2.6013 17.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3242 2.9570 19.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4159 1.2152 20.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7548 1.2002 19.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6756 2.9408 18.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3859 3.3407 21.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3056 1.5950 21.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6300 2.8330 22.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 2.6550 8.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7585 0.3948 7.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 32 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 33 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 36 77 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 40 78 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 79 1 0 0 0 0 M END $$$$ 106_n OpenBabel05251116193D 20 20 0 0 0 0 0 0 0 0999 V2000 0.0403 0.1958 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 0.3185 1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9309 0.1818 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 -0.7815 2.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6882 1.6746 2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 1.7298 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0724 2.8330 1.6969 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7898 1.7213 3.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 3.0343 4.5029 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 2.3261 6.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6081 1.1420 5.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 0.7881 4.5526 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 0.3387 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -0.8089 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 0.9188 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8065 -0.7830 3.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 3.6869 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 2.8688 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 2.7937 6.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2835 0.4905 6.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 M END $$$$ 107_n OpenBabel05251116193D 22 21 0 0 0 0 0 0 0 0999 V2000 -0.0620 0.1822 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 0.3308 1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 0.2540 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 -0.8055 2.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 1.6497 2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7426 1.6775 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 2.8543 1.5944 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 4.0975 1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 5.2384 1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 4.2787 2.3223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5154 1.6608 3.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 2.0981 4.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 1.3618 4.2522 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 0.1341 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4147 -0.7641 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 0.9922 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -0.8672 3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 2.7772 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 6.1821 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 5.2354 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 5.1597 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 2.2324 5.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ 108_n OpenBabel05251116193D 51 53 0 0 0 0 0 0 0 0999 V2000 -0.1198 0.2100 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 0.3440 1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 -0.6321 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 0.6271 1.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9284 1.4468 2.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 2.4329 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3597 1.2616 1.7067 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 1.3945 3.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 0.6326 4.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 2.2492 4.3932 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 1.9793 6.0330 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 0.7890 6.3283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 2.0929 6.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 3.2072 6.8087 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 3.1977 8.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7308 3.9526 9.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7127 3.4825 8.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 3.8400 10.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 4.6819 11.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2297 4.1120 11.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4860 5.8983 10.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0115 6.8147 10.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8826 6.1808 10.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 5.4566 8.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8466 5.9040 8.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 5.8188 7.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 4.9259 12.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 5.9431 13.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2236 5.7460 14.5628 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5484 4.5459 14.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 3.7710 15.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 4.1069 17.0595 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 2.6081 15.4806 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 2.2393 14.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7028 2.8724 13.0789 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 4.0305 13.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 0.0791 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 -0.6664 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3302 1.0727 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 0.4915 2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 2.0372 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 0.4004 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2853 2.6821 4.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7036 3.5563 8.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 2.1588 8.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0567 6.1911 9.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4794 6.7560 7.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9624 6.7818 12.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 3.3020 17.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1795 4.6604 17.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 1.3067 14.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 47 1 0 0 0 0 27 36 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 30 36 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 51 1 0 0 0 0 35 36 2 0 0 0 0 M END $$$$ 109_n OpenBabel05251116193D 17 16 0 0 0 0 0 0 0 0999 V2000 -0.0676 0.1838 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 0.3221 1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -0.6258 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 0.5397 1.9245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 1.4814 2.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 2.4321 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3686 1.3033 1.6483 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 1.5853 3.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 2.3918 4.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0639 1.0409 4.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 0.0225 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5594 -0.6630 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 1.0775 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 0.4936 2.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9029 2.0527 2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 0.4422 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 2.3936 5.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 17 1 0 0 0 0 M END $$$$ 110_n OpenBabel05251116193D 17 16 0 0 0 0 0 0 0 0999 V2000 -0.0676 0.1838 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 0.3221 1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -0.6258 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 0.5397 1.9245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 1.4814 2.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 2.4321 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3686 1.3033 1.6483 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 1.5853 3.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 2.3918 4.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0639 1.0409 4.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 0.0225 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5594 -0.6630 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 1.0775 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 0.4936 2.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9029 2.0527 2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 0.4422 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 2.3936 5.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 17 1 0 0 0 0 M END $$$$ 111_n OpenBabel05251116193D 13 12 0 0 0 0 0 0 0 0999 V2000 -0.1402 0.0565 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 0.3696 1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0939 -0.5564 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 0.9339 1.8266 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0962 1.3540 2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 1.4866 3.4778 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 -0.1215 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 -0.8478 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2835 0.8580 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 1.2812 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 0.9975 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9469 2.3466 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 2.1559 3.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 M END $$$$ 112_n OpenBabel05251116193D 13 12 0 0 0 0 0 0 0 0999 V2000 -0.1402 0.0565 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 0.3696 1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0939 -0.5564 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 0.9339 1.8266 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0962 1.3540 2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 1.4866 3.4778 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 -0.1215 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 -0.8478 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2835 0.8580 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 1.2812 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 0.9975 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9469 2.3466 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 2.1559 3.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 M END $$$$ 113_n OpenBabel05251116193D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.0037 0.1965 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1164 0.3173 1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2327 -0.6767 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 0.8824 2.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 1.1439 2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 1.6716 3.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 1.3220 1.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 0.0566 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6254 -0.6622 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 1.0804 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 1.1635 3.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 2.1734 3.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 12 1 0 0 0 0 M END $$$$ 11_n OpenBabel05251116193D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.3440 -0.0408 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3281 -0.0469 1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 -0.0172 2.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 0.0025 3.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 -0.0003 4.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 -0.0325 3.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5189 -0.0206 4.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5554 0.0236 5.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5044 -0.0557 3.6281 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9091 -0.0422 3.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9207 -0.0370 2.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2571 -0.0139 3.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6637 0.0021 4.6836 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6869 -0.0040 5.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2196 0.0142 7.2323 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3359 -0.0241 5.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 -0.1076 2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4450 -0.1938 1.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 -0.0648 2.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 -0.0350 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 -0.9215 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 0.8490 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8496 -0.0039 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 0.0266 4.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 0.0245 5.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7169 -0.0445 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0683 -0.0059 2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6566 -0.0265 6.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 19 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 19 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END $$$$ 114_n OpenBabel05251116193D 22 21 0 0 0 0 0 0 0 0999 V2000 0.0767 -0.1778 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 0.6082 1.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 0.7925 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 -0.2147 2.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 -0.3020 4.3242 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0554 1.0264 4.9821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 -0.0256 4.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 -1.4747 5.0596 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 1.9412 1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 2.5079 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 1.7182 1.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 2.7872 2.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 3.2028 3.4025 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 3.0062 3.4284 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 -0.4594 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 -1.1117 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6183 0.4013 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 0.7812 5.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3325 0.9197 4.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 2.4607 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 0.8620 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 3.4136 4.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ 115_n OpenBabel05251116193D 114116 0 0 0 0 0 0 0 0999 V2000 -0.0994 0.4010 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5298 0.4369 1.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 -0.5256 2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 0.6186 2.9143 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -0.1968 4.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1836 0.7962 5.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2013 0.4784 6.8915 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 1.4082 7.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 2.4155 7.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 1.1798 9.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4507 2.3934 9.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4941 2.3664 11.4189 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 3.3409 12.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9972 4.1329 11.6093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 3.2654 13.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4104 2.3027 13.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5492 3.1465 13.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 4.3905 14.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 5.7545 14.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0897 4.5299 14.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2693 3.9789 16.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 4.8386 17.1583 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3855 4.2853 18.6450 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3855 3.0325 18.7552 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 3.8468 18.7597 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 5.2777 19.7931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 4.8839 21.3107 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 3.5215 21.5225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1184 4.6261 21.5923 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 5.8655 22.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 5.6983 23.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6796 5.9326 24.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5243 5.2487 24.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0237 5.4568 26.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0147 5.6097 27.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7122 4.7654 27.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 6.9257 26.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4032 7.6860 27.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1452 6.8211 26.9193 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3239 7.2593 25.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1803 7.4364 24.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 8.4596 25.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2981 9.8345 25.7936 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.5219 9.8097 27.3746 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8154 9.6536 25.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7164 11.1212 25.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4137 5.5043 28.4909 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7195 6.2606 29.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 5.7296 30.7154 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6166 4.5839 30.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 3.5590 31.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 3.5126 32.4352 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 2.5349 30.3624 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5164 2.5425 29.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 3.4284 28.2212 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 4.4373 28.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 1.5248 2.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7392 1.3728 1.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 2.6548 2.7805 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 3.6807 3.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 3.7502 4.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8641 4.9552 5.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7238 4.9381 6.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4298 6.0726 7.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2016 7.0473 7.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 5.8783 7.6948 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9239 6.1097 9.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 6.0646 10.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 6.1470 9.5476 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9661 0.2818 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 -0.4456 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 1.3207 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 -0.5731 4.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 -1.0648 4.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2271 0.9201 5.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 1.7723 5.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -0.3426 7.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 1.0714 9.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 0.2550 9.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4837 2.4938 9.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 3.3170 9.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 2.1141 11.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 2.7720 14.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 6.5274 15.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 6.0841 13.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 5.7192 14.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5086 5.2295 15.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 3.5666 14.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3627 4.9155 13.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 3.9148 16.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 2.9782 16.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1569 2.4625 19.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9659 2.9641 22.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7947 6.2312 23.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 4.6313 23.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5124 7.6744 26.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8428 10.6610 27.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 10.4950 24.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 7.1747 29.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 2.5662 32.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 4.0502 32.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 1.7207 28.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 2.7599 3.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 3.4550 2.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 4.6314 2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0966 3.7602 5.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 2.8264 5.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 4.9419 5.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 5.8819 5.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 4.9641 7.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1053 3.9831 7.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2856 6.5150 8.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0924 4.9609 8.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 5.7185 10.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 70 1 0 0 0 0 1 71 1 0 0 0 0 1 72 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 57 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 73 1 0 0 0 0 5 74 1 0 0 0 0 6 7 1 0 0 0 0 6 75 1 0 0 0 0 6 76 1 0 0 0 0 7 8 1 0 0 0 0 7 77 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 78 1 0 0 0 0 10 79 1 0 0 0 0 11 12 1 0 0 0 0 11 80 1 0 0 0 0 11 81 1 0 0 0 0 12 13 1 0 0 0 0 12 82 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 83 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 84 1 0 0 0 0 19 85 1 0 0 0 0 19 86 1 0 0 0 0 20 87 1 0 0 0 0 20 88 1 0 0 0 0 20 89 1 0 0 0 0 21 22 1 0 0 0 0 21 90 1 0 0 0 0 21 91 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 92 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 93 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 94 1 0 0 0 0 31 95 1 0 0 0 0 32 33 1 0 0 0 0 32 40 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 47 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 39 96 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 2 0 0 0 0 44 97 1 0 0 0 0 45 98 1 0 0 0 0 47 56 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 99 1 0 0 0 0 49 50 1 0 0 0 0 50 56 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 52100 1 0 0 0 0 52101 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 54102 1 0 0 0 0 55 56 2 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 59103 1 0 0 0 0 60 61 1 0 0 0 0 60104 1 0 0 0 0 60105 1 0 0 0 0 61 62 1 0 0 0 0 61106 1 0 0 0 0 61107 1 0 0 0 0 62 63 1 0 0 0 0 62108 1 0 0 0 0 62109 1 0 0 0 0 63 64 1 0 0 0 0 63110 1 0 0 0 0 63111 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 64 67 1 0 0 0 0 66112 1 0 0 0 0 66113 1 0 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 68114 1 0 0 0 0 M END $$$$ 116_n OpenBabel05251116193D 16 16 0 0 0 0 0 0 0 0999 V2000 0.1646 0.0027 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 0.0188 1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 -0.0833 2.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 -0.0674 3.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 0.0477 4.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 -0.2055 3.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 -0.2543 2.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7295 -0.1043 1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0558 -0.0021 0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 0.0197 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 -0.8975 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 0.8798 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 -0.8167 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 0.9331 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 -0.2622 4.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 -0.3665 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 M END $$$$ 117_n OpenBabel05251116193D 9 8 0 0 0 0 0 0 0 0999 V2000 -0.0028 -0.0000 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 0.0000 1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 -0.0000 2.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 0.0000 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 -0.8795 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 0.8795 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5164 -0.8914 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5164 0.8914 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 0.0000 2.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 M END $$$$ 118_n OpenBabel05251116193D 7 6 0 0 0 0 0 0 0 0999 V2000 0.0380 -0.0384 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 -0.2010 1.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 0.2594 2.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 0.0629 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 -0.9198 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 0.8597 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -0.8245 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 M END $$$$ 119_n OpenBabel05251116193D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.0020 0.0000 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 0.0000 1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 0.0000 2.2541 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 0.0000 2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 0.0000 3.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5678 0.0000 4.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 0.0000 3.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8262 0.0000 2.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6363 0.0000 1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 0.0000 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 -0.8934 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 0.8934 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4304 0.0000 4.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5343 0.0000 5.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7183 0.0000 4.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7837 0.0000 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 0.0000 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END $$$$ 120_n OpenBabel05251116193D 52 53 0 0 0 0 0 0 0 0999 V2000 -0.8032 -0.1277 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 -0.1326 1.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 0.0012 2.2364 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 -0.3047 2.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 -0.5025 4.3688 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 -0.3726 4.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3917 -0.3370 6.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8984 -0.2433 6.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4038 -0.1154 7.8321 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0347 -0.1064 7.8028 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.3217 1.3965 7.3141 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6046 -1.1135 6.8549 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5670 -0.1292 9.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1523 -0.0252 9.4533 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.4801 0.0857 11.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7071 -1.4715 9.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7614 1.0446 8.6063 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 -0.5815 3.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9830 -1.3534 3.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 0.1575 2.5103 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8134 -0.0723 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2609 0.3819 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1060 -0.1957 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4357 -0.1617 0.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9290 0.5040 1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3451 0.2417 1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1806 1.2424 2.2209 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8743 1.2067 2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1026 1.9340 2.9521 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 -0.2332 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -0.9666 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3421 0.8029 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9127 0.5382 6.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 -1.2136 6.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3149 -1.1717 6.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2748 0.6022 5.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2901 1.5771 7.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4119 0.3032 11.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5475 -1.4439 8.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3119 -1.6410 2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7974 -0.7883 4.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8764 -2.2985 4.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7680 -1.1441 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 0.4845 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7513 -0.8029 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3956 0.1643 2.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6859 -0.7131 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0046 1.0441 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8088 2.2667 3.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8450 2.8132 2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6083 0.8856 2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 0.9133 3.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 20 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 28 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 51 20 1 0 0 0 0 52 20 1 0 0 0 0 M END $$$$ 121_n OpenBabel05251116193D 19 18 0 0 0 0 0 0 0 0999 V2000 -0.0701 -0.0243 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 -0.0503 1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1463 -0.1125 2.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 -0.0039 2.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0335 0.1325 3.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 0.1048 4.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1585 0.2089 6.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2648 -0.1529 6.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1644 0.5892 6.6944 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 -0.0756 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 -0.8875 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 0.9046 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 -0.9256 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 0.8478 1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 1.0685 4.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3858 -0.6770 4.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8751 -0.8388 4.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9985 0.9358 4.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0106 -0.0354 7.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 19 1 0 0 0 0 M END $$$$ 122_n OpenBabel05251116193D 16 15 0 0 0 0 0 0 0 0999 V2000 0.0518 -0.0000 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 -0.0000 1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 0.0000 2.0843 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 0.0000 3.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6139 -0.0000 4.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 0.0000 5.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9334 -0.0000 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6081 -0.8797 -0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6081 0.8797 -0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 -0.8929 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 0.8929 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 -0.8858 3.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.8858 3.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1570 0.8841 3.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1570 -0.8841 3.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 -0.0000 5.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 M END $$$$ 123_n OpenBabel05251116193D 51 50 0 0 0 0 0 0 0 0999 V2000 0.0081 0.0000 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 0.0000 1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -0.0000 2.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 -0.0000 3.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 -0.0000 3.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 0.0000 5.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8734 0.0000 5.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 -0.0000 7.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0976 0.0000 8.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0606 -0.0000 9.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 0.0000 10.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4485 0.0000 11.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7645 0.0000 11.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6741 0.0000 13.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9906 0.0000 14.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9570 0.0000 15.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3831 0.0000 16.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3504 -0.0000 17.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6681 -0.0000 18.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5794 -0.0000 19.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8826 -0.0000 20.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 0.0000 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 -0.8797 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 0.8797 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 -0.8929 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 0.8929 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 -0.8858 3.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 0.8858 3.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1273 0.8859 3.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1273 -0.8859 3.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 0.8859 5.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 -0.8859 5.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 -0.8858 7.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 0.8858 7.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 -0.8858 9.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 0.8858 9.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0204 0.8858 9.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0204 -0.8858 9.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3149 0.8858 11.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3149 -0.8858 11.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1238 -0.8858 13.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1238 0.8858 13.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4227 -0.8859 15.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4227 0.8859 15.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9173 0.8859 15.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9173 -0.8859 15.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2180 0.8858 17.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2180 -0.8858 17.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0361 -0.8841 19.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0361 0.8841 19.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7669 -0.0000 21.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 M END $$$$ 12_n OpenBabel05251116193D 40 43 0 0 0 0 0 0 0 0999 V2000 -0.3326 -0.0381 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -0.0481 1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 -0.0185 2.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 -0.0006 3.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 -0.0029 4.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 -0.0337 3.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 -0.0090 4.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 0.0650 5.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5407 -0.0544 3.6605 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9734 -0.1133 2.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5142 -0.2115 1.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 -0.0675 2.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9813 -0.0408 4.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0481 -0.0320 3.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4611 -0.0124 3.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7629 0.0020 4.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7720 -0.0032 5.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4261 -0.0295 5.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5799 -0.0684 6.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6130 -0.0063 2.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9793 -0.0032 2.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0555 0.0003 1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8081 0.0009 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4900 -0.0004 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4158 -0.0036 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 -0.0311 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 -0.9155 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 0.8509 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -0.0036 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1212 0.0230 4.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1008 0.0228 5.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7847 -0.0379 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7791 0.0142 5.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0683 0.0038 6.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0354 0.0111 7.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2718 -0.0043 3.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0806 0.0015 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6325 0.0021 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2869 0.0004 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4151 -0.0044 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 12 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END $$$$ 124_n OpenBabel05251116193D 10 9 0 0 0 0 0 0 0 0999 V2000 -0.0186 0.0000 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 0.0000 1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 0.0000 2.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3557 0.0000 2.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 0.0000 3.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 -0.0000 1.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 0.0000 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4901 -0.8957 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4901 0.8957 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 0.0000 3.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 10 1 0 0 0 0 M END $$$$ 125_n OpenBabel05251116193D 29 28 0 0 0 0 0 0 0 0999 V2000 -0.1575 -0.0223 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 -0.0780 1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -0.1598 2.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 -0.0289 2.2867 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 0.0398 3.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6553 -0.0390 4.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6635 0.0033 5.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 -0.0325 6.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1495 -0.0821 7.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 -0.9508 8.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5422 1.1378 8.4455 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5987 -0.2592 8.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8442 0.3311 9.5332 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4859 -0.8794 7.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 -0.0257 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 -0.8937 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 0.8907 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0296 0.3051 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7576 0.9836 4.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -0.7792 4.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 -0.9604 3.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2425 0.7972 3.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 0.9124 6.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -0.8518 6.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6049 -0.9149 5.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6481 0.8394 5.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7268 1.1130 9.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 1.9548 8.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7840 0.1144 9.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 29 1 0 0 0 0 M END $$$$ 126_n OpenBabel05251116193D 73 75 0 0 0 0 0 0 0 0999 V2000 -0.1923 0.0040 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 0.0118 1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -0.1789 2.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 0.2437 2.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4044 0.0110 3.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 -1.0062 3.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8842 -0.0588 4.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3547 0.9142 4.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 -0.3066 5.7595 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0532 0.6515 6.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3968 1.6449 6.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2632 0.6088 7.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9639 1.9024 8.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 0.4110 6.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 0.8743 6.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2178 -0.9729 6.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 0.9771 4.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 0.8937 4.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 2.3900 4.6275 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 3.4296 5.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 4.6710 4.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8058 3.3472 6.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 4.5519 7.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 2.3722 7.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7813 -1.0655 3.7931 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2918 -0.9298 4.4157 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.0921 -1.3356 5.9524 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8380 0.4534 4.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3048 -2.1031 3.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8095 -1.9766 4.5388 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.5982 -2.0152 6.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5689 -0.7512 4.1516 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6687 -3.3397 4.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0451 -3.2180 4.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7934 -4.5308 5.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2315 -5.1228 5.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0913 -4.2318 5.5521 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8259 -5.4787 5.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4634 -6.1001 6.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4333 -6.0957 4.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1850 -5.9183 3.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2439 -7.5104 4.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1404 -5.3580 3.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3471 -4.6931 2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1174 -6.2780 3.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2360 -5.2006 5.7898 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.2728 -5.8465 5.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5547 -5.5945 5.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8659 -4.5238 6.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0169 -4.1419 6.5564 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7986 -4.0089 7.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.5051 -4.4422 6.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6821 -4.1517 7.7961 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 -0.0022 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3142 -0.8940 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 0.8884 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 -0.0501 1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 -0.1393 8.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 0.3907 8.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 1.8536 8.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 -1.0254 5.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 5.5442 5.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 4.8640 3.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 4.3305 7.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7819 -0.9535 6.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3511 -1.6071 6.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5847 -2.6259 3.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0877 -2.6320 5.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2771 -7.6537 4.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2941 -6.5556 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0283 -6.5969 4.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3892 -6.1055 4.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9790 -3.3262 7.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 57 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 12 13 1 0 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 13 60 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 61 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 64 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 65 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 66 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 43 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 46 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 42 69 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 70 1 0 0 0 0 46 52 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 71 1 0 0 0 0 48 49 1 0 0 0 0 48 72 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 73 1 0 0 0 0 52 53 2 0 0 0 0 M END $$$$ 127_n OpenBabel05251116193D 41 41 0 0 0 0 0 0 0 0999 V2000 -0.0699 0.1160 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 0.0040 1.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -0.3992 2.5181 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1154 0.3479 2.6287 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3501 0.0857 4.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7871 -0.8186 4.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 -0.1986 4.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 -1.1428 3.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6208 0.8346 3.5647 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2966 -0.2770 5.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3878 -0.3340 5.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 -1.4618 6.2945 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7973 0.9597 6.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1862 1.8906 6.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1112 0.9239 7.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8713 2.2165 8.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3782 0.9414 6.3272 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 1.2325 5.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 2.1893 4.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5151 1.3463 5.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 2.4786 5.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 2.3861 7.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3329 2.2871 7.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 1.2333 8.0198 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 3.6886 8.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 3.5310 9.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 4.7861 7.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 0.1355 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3975 -0.7654 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 1.0200 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8765 0.7949 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5635 0.5904 3.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 -1.3047 6.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 0.2023 8.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1605 0.6809 8.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1847 2.0999 9.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5064 3.3867 5.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0385 2.5681 5.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 1.3623 9.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 1.2671 7.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3757 4.4322 9.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 41 1 0 0 0 0 M END $$$$ 128_n OpenBabel05251116193D 30 30 0 0 0 0 0 0 0 0999 V2000 -0.1765 -0.0363 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 -0.1870 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 -0.5731 2.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 0.1688 2.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 0.1803 3.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 -0.6435 3.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 -0.0748 4.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 -1.0553 3.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 0.8967 3.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 -0.0713 5.7314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 1.0886 6.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 1.9651 6.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 0.9327 7.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4707 2.1140 8.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 1.3303 5.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 2.2108 6.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 0.2147 6.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 1.5033 4.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 2.3363 4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 1.8714 3.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -0.0136 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.8883 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 0.8866 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 0.5807 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 0.5900 4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 0.0709 8.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0044 0.7719 8.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3277 1.9113 9.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 0.3002 5.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3677 2.1523 2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 30 1 0 0 0 0 M END $$$$ 129_n OpenBabel05251116193D 30 30 0 0 0 0 0 0 0 0999 V2000 -0.1765 -0.0363 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 -0.1870 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 -0.5731 2.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 0.1688 2.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 0.1803 3.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 -0.6435 3.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 -0.0748 4.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 -1.0553 3.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 0.8967 3.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 -0.0713 5.7314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 1.0886 6.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 1.9651 6.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 0.9327 7.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4707 2.1140 8.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 1.3303 5.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 2.2108 6.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 0.2147 6.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 1.5033 4.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 2.3363 4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 1.8714 3.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -0.0136 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.8883 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 0.8866 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 0.5807 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 0.5900 4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 0.0709 8.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0044 0.7719 8.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3277 1.9113 9.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 0.3002 5.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3677 2.1523 2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 30 1 0 0 0 0 M END $$$$ 130_n OpenBabel05251116193D 30 30 0 0 0 0 0 0 0 0999 V2000 -0.1765 -0.0363 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 -0.1870 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 -0.5731 2.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 0.1688 2.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 0.1803 3.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 -0.6435 3.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 -0.0748 4.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 -1.0553 3.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 0.8967 3.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 -0.0713 5.7314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 1.0886 6.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 1.9651 6.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 0.9327 7.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4707 2.1140 8.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 1.3303 5.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 2.2108 6.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 0.2147 6.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 1.5033 4.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 2.3363 4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 1.8714 3.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -0.0136 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.8883 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 0.8866 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 0.5807 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 0.5900 4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 0.0709 8.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0044 0.7719 8.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3277 1.9113 9.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 0.3002 5.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3677 2.1523 2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 30 1 0 0 0 0 M END $$$$ 131_n OpenBabel05251116193D 30 30 0 0 0 0 0 0 0 0999 V2000 -0.1765 -0.0363 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 -0.1870 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 -0.5731 2.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 0.1688 2.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 0.1803 3.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 -0.6435 3.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 -0.0748 4.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 -1.0553 3.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 0.8967 3.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 -0.0713 5.7314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 1.0886 6.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 1.9651 6.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 0.9327 7.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4707 2.1140 8.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 1.3303 5.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 2.2108 6.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 0.2147 6.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 1.5033 4.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 2.3363 4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 1.8714 3.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -0.0136 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.8883 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 0.8866 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 0.5807 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 0.5900 4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 0.0709 8.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0044 0.7719 8.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3277 1.9113 9.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 0.3002 5.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3677 2.1523 2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 30 1 0 0 0 0 M END $$$$ 132_n OpenBabel05251116193D 30 30 0 0 0 0 0 0 0 0999 V2000 -0.1765 -0.0363 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 -0.1870 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 -0.5731 2.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 0.1688 2.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 0.1803 3.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 -0.6435 3.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 -0.0748 4.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 -1.0553 3.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 0.8967 3.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 -0.0713 5.7314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 1.0886 6.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 1.9651 6.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 0.9327 7.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4707 2.1140 8.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 1.3303 5.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 2.2108 6.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 0.2147 6.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 1.5033 4.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 2.3363 4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 1.8714 3.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -0.0136 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.8883 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 0.8866 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 0.5807 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 0.5900 4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 0.0709 8.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0044 0.7719 8.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3277 1.9113 9.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 0.3002 5.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3677 2.1523 2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 30 1 0 0 0 0 M END $$$$ 133_n OpenBabel05251116193D 30 30 0 0 0 0 0 0 0 0999 V2000 -0.1765 -0.0363 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 -0.1870 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 -0.5731 2.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 0.1688 2.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 0.1803 3.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 -0.6435 3.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 -0.0748 4.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 -1.0553 3.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 0.8967 3.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 -0.0713 5.7314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 1.0886 6.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 1.9651 6.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 0.9327 7.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4707 2.1140 8.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 1.3303 5.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 2.2108 6.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 0.2147 6.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 1.5033 4.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 2.3363 4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 1.8714 3.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -0.0136 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.8883 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 0.8866 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 0.5807 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 0.5900 4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 0.0709 8.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0044 0.7719 8.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3277 1.9113 9.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 0.3002 5.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3677 2.1523 2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 30 1 0 0 0 0 M END $$$$ 13_n OpenBabel05251116193D 35 36 0 0 0 0 0 0 0 0999 V2000 0.3626 0.3552 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5183 0.3170 1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -0.1141 2.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4649 -0.1674 4.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 0.3001 4.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8174 1.3111 4.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 0.3707 6.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7745 0.6516 6.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6999 0.1500 5.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1783 1.0081 5.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7841 -0.7722 6.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9848 -0.7585 5.5655 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3461 -0.7095 6.4154 P 0 0 0 0 0 0 0 0 0 0 0 0 9.5121 -1.2467 5.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2178 -1.8700 7.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 0.6018 7.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 -0.4675 4.7375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1943 -0.1853 4.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 -0.5962 5.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 0.3278 3.8440 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 0.9111 2.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 1.9726 2.2572 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 0.2925 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 -0.4901 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 1.2971 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -0.4473 2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 -0.6041 6.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 1.1310 6.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 0.1440 7.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 1.7233 7.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4381 -1.8512 6.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 -0.3852 7.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3693 -0.8328 5.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7050 -1.6485 8.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 -0.2115 3.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 21 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 M END $$$$ 134_n OpenBabel05251116193D 34 34 0 0 0 0 0 0 0 0999 V2000 -0.2337 -0.1185 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3312 -0.4584 1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 -0.9901 2.0977 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 -0.1040 2.1117 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 0.0570 3.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 -0.7255 3.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8258 -0.1077 4.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 -1.0944 4.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7737 0.8725 3.9315 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 -0.0136 5.7414 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8929 1.1528 6.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 2.0492 6.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 1.0110 7.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 2.1792 8.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 1.2840 5.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 0.3395 5.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 2.3524 5.8645 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9112 2.1723 5.5802 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 3.1244 6.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 2.8208 4.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 0.8248 5.8891 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 1.4309 3.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 2.2192 3.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1481 1.8127 3.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 -0.0329 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 -0.9119 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 0.8265 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1254 0.5419 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6225 0.5549 4.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1488 0.1466 7.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 0.8350 8.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 2.0454 9.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 3.6310 6.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2511 2.7818 3.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 2 0 0 0 0 19 33 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 34 1 0 0 0 0 M END $$$$ 135_n OpenBabel05251116193D 34 34 0 0 0 0 0 0 0 0999 V2000 -0.2334 -0.0290 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 -0.1925 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 -0.5983 2.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 0.1977 2.1815 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 0.1877 3.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 -0.6310 3.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 -0.0726 4.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0602 -1.0352 3.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 0.9301 3.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 -0.1191 5.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 1.0447 6.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 1.8991 6.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0345 0.8278 7.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 1.9781 8.4376 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 2.0290 10.0526 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 3.3671 10.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 0.9318 10.5408 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7356 2.2745 10.5611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 1.3740 5.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2848 2.2949 6.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 0.3293 6.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 1.5103 4.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 2.3514 3.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5724 1.8311 3.7828 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2688 0.0022 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 -0.8774 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 0.8975 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 0.6568 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4757 0.5855 4.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4497 -0.0649 8.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 0.6644 8.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 3.3803 11.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 0.4493 5.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 1.8507 2.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 2 0 0 0 0 16 32 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 34 1 0 0 0 0 M END $$$$ 136_n OpenBabel05251116193D 30 30 0 0 0 0 0 0 0 0999 V2000 -0.1551 -0.0508 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.0647 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 -0.2407 2.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 0.1839 2.2888 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 0.1469 3.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 -0.7967 4.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 0.1376 4.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -0.0106 5.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 -0.9738 5.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0751 -0.0573 6.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2137 -0.2781 7.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 1.1183 6.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 0.8789 7.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5595 2.3579 6.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3974 1.2281 5.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 2.1068 6.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3383 0.0678 6.2501 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 1.3570 4.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 1.3650 3.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 2.6180 3.9257 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -0.0626 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 -0.9328 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 0.8540 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0631 0.1768 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 -0.8729 5.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5892 0.8701 5.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1015 0.0337 7.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9145 3.0736 6.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 0.0602 5.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0385 2.5836 2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 30 1 0 0 0 0 M END $$$$ 137_n OpenBabel05251116193D 24 23 0 0 0 0 0 0 0 0999 V2000 -0.1395 0.0505 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 0.1525 1.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 0.4521 2.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 -0.1392 2.3112 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 -0.1458 3.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 0.7946 4.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4927 -1.3571 4.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 -1.3351 5.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -2.4337 6.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -2.7706 7.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 -2.9841 5.8403 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 -0.1713 4.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 0.3291 5.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 -0.5991 3.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 0.0272 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 -0.8611 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3421 0.9202 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 -0.4019 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 -1.3904 3.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9757 -2.2879 4.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4769 6.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 -0.3805 6.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8142 -3.4689 7.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9556 0.2537 5.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 24 1 0 0 0 0 M END $$$$ 138_n OpenBabel05251116193D 8 7 0 0 0 0 0 0 0 0999 V2000 0.0169 0.0000 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 0.0000 1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 0.0000 2.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 0.0000 2.2375 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 -0.0000 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 -0.8985 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 0.8985 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 0.0000 3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 8 1 0 0 0 0 M END $$$$ 139_n OpenBabel05251116193D 43 44 0 0 0 0 0 0 0 0999 V2000 0.1382 -1.7057 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 -2.3005 2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 -3.2379 2.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 -1.7933 3.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 -0.4598 3.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 -0.3776 2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 -0.4846 4.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 -1.5163 4.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4218 0.2850 4.1102 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 -0.0887 5.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 -1.0120 6.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8496 0.3383 6.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1835 -0.1405 8.1134 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.7513 0.1183 8.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 1.0047 9.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 -1.5087 8.5212 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 1.0008 5.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 2.4380 5.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 2.9805 3.9086 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1956 2.0128 3.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 2.6701 3.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 0.5803 3.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8717 0.1900 3.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 0.6036 4.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 2.1235 1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 1.9033 1.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 2.4376 0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 0.9317 7.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 2.1127 7.9069 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -0.0786 7.8549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8934 -1.7495 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 -2.3019 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5214 -0.6850 1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9756 0.4022 4.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0217 -0.2789 3.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1204 -0.2410 9.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 0.6561 9.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 3.1796 5.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 2.6078 6.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4929 2.6913 2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1571 0.9643 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9344 2.2722 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6801 1.8947 8.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 17 24 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 43 1 0 0 0 0 M END $$$$ 1_n OpenBabel05251116193D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.2850 0.0000 0.1290 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1757 0.0000 2.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 0.0000 2.6121 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0597 0.0000 3.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 0.0000 4.8072 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 0.0000 4.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 0.0000 4.7903 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2624 0.0000 3.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 0.0000 2.5846 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 0.0000 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 0.0000 2.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 0.0000 4.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3394 0.0000 3.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END $$$$ 140_n OpenBabel05251116193D 64 67 0 0 0 0 0 0 0 0999 V2000 -0.1806 -0.2764 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 0.1696 1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 0.9008 1.8595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6394 -0.3193 2.5627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 0.3591 3.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 1.4106 3.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0124 0.2704 4.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4966 -0.6857 4.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 1.3117 4.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 0.3665 5.8831 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 0.2615 6.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 1.2728 6.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -0.5658 7.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 -0.6121 7.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 -0.5691 9.5405 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 1.0103 9.8175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 -1.2884 10.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6893 -0.9777 9.9583 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 -1.2291 11.5201 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 0.1788 12.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 -2.3686 12.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5178 -1.2489 11.8156 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8188 -1.6976 13.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -1.3447 13.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4965 -0.3352 13.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2227 -1.3866 15.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6098 -1.4140 15.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9814 -0.3819 15.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3029 -2.2783 14.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5326 -3.2887 14.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -1.6900 13.9594 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2743 -2.3745 13.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8262 -3.3757 13.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8607 -2.1303 11.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7927 -1.8408 16.8314 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0017 -2.2513 17.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9758 -2.3692 18.6588 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6969 -2.0050 19.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0808 -1.8650 20.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7499 -2.0676 21.4779 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7912 -1.4681 20.3212 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1601 -1.2222 19.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6567 -1.2766 17.8999 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 -1.6840 17.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2089 -0.3334 4.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 -1.4189 4.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5948 -0.0587 4.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 -0.3294 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 -1.2469 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1441 0.4743 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7434 1.0809 4.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -1.5942 7.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 -0.1376 8.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 1.1956 10.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 0.0684 13.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 -2.7813 13.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0946 -1.2540 13.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4176 -1.3684 13.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 -2.9412 11.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -2.4267 16.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3366 -1.5294 22.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7586 -2.0222 21.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1141 -0.9407 19.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0133 -0.3052 5.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 54 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 55 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 32 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 35 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 59 1 0 0 0 0 35 44 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 38 44 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 40 61 1 0 0 0 0 40 62 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 63 1 0 0 0 0 43 44 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 64 1 0 0 0 0 M END $$$$ 141_n OpenBabel05251116193D 19 18 0 0 0 0 0 0 0 0999 V2000 0.3611 0.0067 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 -0.0808 1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0517 -0.0189 2.4197 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 0.0552 4.0149 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 1.3970 4.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 -1.1116 4.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -0.0189 4.5585 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4717 -0.0808 5.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 0.0067 6.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 -0.0361 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 -0.8135 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 0.9399 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 -1.0236 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 0.7517 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0619 -1.0237 6.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 0.7517 6.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 -0.0361 7.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 0.9399 5.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4974 -0.8135 5.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END $$$$ 142_n OpenBabel05251116193D 89 91 0 0 0 0 0 0 0 0999 V2000 -0.0811 0.0003 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 0.0000 1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 -0.0013 2.0975 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 0.0022 2.5390 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6177 0.0002 4.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 0.0012 5.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -0.0067 6.6429 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9152 -0.0029 7.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 0.0113 7.6718 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1715 -0.0200 9.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1633 0.0216 10.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5682 -0.0459 11.5892 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -0.1196 12.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -0.2771 12.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 -0.0355 14.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1018 -0.9312 14.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 1.0944 14.0347 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6828 0.0074 15.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 1.2698 15.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.2485 15.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 0.0306 16.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 0.0453 17.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 0.0553 19.2318 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 -1.4587 19.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 1.0225 19.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5366 0.1142 20.5704 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7569 0.2573 21.9735 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 -1.1345 22.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 1.4044 22.0843 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7619 0.1106 23.2498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 0.5577 24.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 -0.2751 25.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -1.3273 25.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6233 0.0303 26.8153 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0628 -0.7471 27.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6879 -1.7721 27.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 -0.7278 27.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9932 -0.0875 28.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1698 -2.0216 28.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9351 -0.2072 26.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 -0.8532 25.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 1.0827 26.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9812 1.2230 27.2732 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.7693 1.1333 28.8532 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7355 -0.1623 27.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8266 2.3845 26.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 -0.2592 29.1812 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 -0.1427 30.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 0.0130 31.3897 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 0.0097 30.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 0.0643 31.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 0.1066 32.6279 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 0.0187 30.3944 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 -0.0784 29.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 -0.1889 28.4876 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -0.1298 29.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 0.0002 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 -0.8927 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 0.8933 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 0.8855 4.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 -0.8868 4.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 -0.8810 5.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 0.8893 5.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0962 -0.0054 6.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5017 0.8462 9.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 -0.9279 9.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8685 -0.8146 10.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 0.9448 10.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7286 0.4920 11.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 1.0137 14.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2436 1.2940 16.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1791 1.3228 14.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 2.1781 15.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2106 -1.2619 16.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 -2.1594 15.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2516 -1.3123 14.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 0.9201 16.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 -0.8493 16.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 -1.5590 19.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 -1.0421 22.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4258 1.6191 24.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 0.4918 24.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1400 -1.9167 27.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5625 1.4141 29.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6355 0.0215 26.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1187 -0.2074 30.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 -0.2494 32.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 -0.2384 33.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9585 -0.0778 28.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 57 1 0 0 0 0 1 58 1 0 0 0 0 1 59 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 60 1 0 0 0 0 5 61 1 0 0 0 0 6 7 1 0 0 0 0 6 62 1 0 0 0 0 6 63 1 0 0 0 0 7 8 1 0 0 0 0 7 64 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 65 1 0 0 0 0 10 66 1 0 0 0 0 11 12 1 0 0 0 0 11 67 1 0 0 0 0 11 68 1 0 0 0 0 12 13 1 0 0 0 0 12 69 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 70 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 20 74 1 0 0 0 0 20 75 1 0 0 0 0 20 76 1 0 0 0 0 21 22 1 0 0 0 0 21 77 1 0 0 0 0 21 78 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 79 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 80 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 33 1 0 0 0 0 32 40 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 47 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 39 83 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 2 0 0 0 0 44 84 1 0 0 0 0 45 85 1 0 0 0 0 47 56 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 86 1 0 0 0 0 49 50 1 0 0 0 0 50 56 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 52 87 1 0 0 0 0 52 88 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 54 89 1 0 0 0 0 55 56 2 0 0 0 0 M END $$$$ 143_n OpenBabel05251116193D 5 4 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.3498 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -0.3969 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 0.4842 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 -1.2832 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 -0.2031 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 M END $$$$ 14_n OpenBabel05251116193D 31 32 0 0 0 0 0 0 0 0999 V2000 0.4645 0.3793 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4977 0.2745 1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 -0.0911 2.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -0.1751 4.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 0.3528 4.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 1.3942 4.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3877 0.3401 6.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8050 0.6277 6.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0419 0.1254 7.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 2.0348 7.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 0.1875 5.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 1.0558 5.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 -0.8593 5.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7433 -0.8528 4.9967 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 -0.3267 4.6144 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 -0.2340 4.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 -0.4335 5.8109 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 0.0187 3.7814 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7254 0.6844 2.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 1.5490 2.1947 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 0.2875 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0401 -0.4229 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 1.3452 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 -0.3062 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1067 -0.6556 6.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 1.0810 6.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 2.2018 7.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 -1.8653 6.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1934 -0.6197 6.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3783 -1.5519 5.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 0.2712 4.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 M END $$$$ 144_n OpenBabel05251116193D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0839 -0.0327 0.3193 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.0532 2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 -0.0315 2.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 -0.0014 4.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 -0.0014 4.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1081 -0.0602 4.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 -0.0749 2.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 0.1221 6.2336 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1809 1.4101 6.8041 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0855 1.1222 8.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 -0.1396 8.3592 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 -0.6828 7.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 -0.0191 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 0.0361 4.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 -0.0571 4.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 -0.0852 2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 1.8241 6.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 1.8229 8.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 -1.7181 6.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ 145_n OpenBabel05251116193D 61 62 0 0 0 0 0 0 0 0999 V2000 -0.4120 0.0187 0.2630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 0.0004 1.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 -0.0010 2.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0026 -0.0128 3.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1684 -0.0333 4.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 -0.0363 4.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 -0.0108 2.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 -0.0416 5.2368 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 1.1579 6.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8055 -1.3663 5.8247 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 0.0388 4.3619 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4172 0.4305 5.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3512 1.1184 6.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6304 -0.0581 4.6404 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7846 -0.0151 5.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1691 -0.0335 4.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3385 -0.0114 5.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7456 -0.0046 5.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9219 -0.0004 6.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3261 0.0003 5.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4620 0.0011 6.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8337 -0.0028 6.1002 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.8622 -0.0032 7.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6151 -0.0062 8.2216 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.1835 -0.0001 6.5366 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.4014 -0.0005 7.6991 S 0 0 0 0 0 0 0 0 0 0 0 0 -20.3330 1.2690 8.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.3338 -1.2711 8.3908 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.0287 0.0002 6.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.0697 0.0002 7.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.4051 0.0001 7.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.7132 0.0001 6.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.6812 0.0001 5.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.0997 -0.0002 3.5701 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -22.3285 0.0002 5.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 0.0137 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 -0.0008 4.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 -0.0347 5.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 0.0100 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3934 -0.7758 3.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6122 -0.7726 3.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7081 0.8803 6.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6800 -0.8835 6.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2523 -0.9256 4.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2512 0.8366 4.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2359 0.8760 6.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2505 -0.8860 6.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8394 -0.8863 4.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8315 0.8800 4.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8376 0.8813 6.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8403 -0.8801 6.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4248 -0.8818 4.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4240 0.8820 4.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3682 0.8848 7.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3655 -0.8799 7.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0200 0.0105 5.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.4092 0.0022 5.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -22.8289 0.0002 8.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -25.1909 0.0001 8.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -25.7569 -0.0001 5.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.5624 0.0001 4.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 35 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 61 1 0 0 0 0 M END $$$$ 146_n OpenBabel05251116193D 31 32 0 0 0 0 0 0 0 0999 V2000 0.3103 0.3444 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 0.2345 1.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4918 -0.0708 2.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 -0.1372 3.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 0.2660 4.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 1.2892 4.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4489 0.3092 6.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 0.5629 6.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 0.0305 7.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 1.9594 7.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 0.1150 5.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 0.9862 5.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8719 -0.8182 6.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8912 -0.8899 5.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8714 -0.4939 4.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 -0.2027 4.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1036 -0.9383 5.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 0.6178 3.9087 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 0.7512 2.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 1.2807 2.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 0.4372 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 -0.5486 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 1.2387 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 -0.0770 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 -0.6673 6.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 1.0775 6.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 2.1090 7.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5007 -1.8280 6.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3401 -0.4182 6.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6338 -1.3881 5.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 0.6834 4.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 M END $$$$ 147_n OpenBabel05251116203D 58 60 0 0 0 0 0 0 0 0999 V2000 0.4810 -0.1375 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 -0.8671 1.1311 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 -0.1992 2.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 -0.8773 2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1834 1.1681 1.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 1.5985 2.5532 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0437 2.7253 2.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3242 2.9836 2.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 4.1091 2.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5017 5.0207 1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 4.7864 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 3.6626 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3339 6.1966 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5260 6.2357 1.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7044 7.2166 0.1817 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4056 8.4265 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3166 8.1083 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7283 9.3367 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5259 10.5766 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9791 11.3548 1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2028 12.6496 1.4527 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1653 10.9317 2.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4605 9.0945 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 9.9228 -2.1105 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2493 8.9264 -1.3037 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 -0.0492 3.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3043 -0.9946 3.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -1.7264 2.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 -1.7838 1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 -2.6580 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 -3.1365 -0.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 -2.8227 0.5909 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7601 -2.6455 1.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 -2.2062 2.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0740 -2.9538 1.8668 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 -0.1537 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 -0.6061 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 0.9252 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 1.9287 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 1.0968 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0257 0.8386 2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7752 2.3036 3.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0441 4.2734 2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 5.4466 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 3.5404 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7078 7.1953 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2996 8.7720 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8034 9.6459 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 11.2354 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4119 10.2999 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4932 13.0323 2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3501 10.2574 -2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 -0.2017 4.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 0.9658 3.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 -0.8102 4.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6172 -3.3235 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5471 -2.6163 2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 -3.1067 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 29 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 26 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 51 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 34 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 M END $$$$ 148_n OpenBabel05251116203D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.5159 0.4130 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 0.3965 1.8314 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 0.0742 2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 -0.0334 3.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3776 0.2298 3.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 0.1558 5.2212 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1497 -0.1356 6.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3397 0.3272 5.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9395 0.0866 6.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0198 0.8001 4.1964 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4280 1.1139 4.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 0.9644 2.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 1.4142 1.9604 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0935 0.5651 2.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 0.4334 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 -0.5036 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 1.2907 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 -0.0894 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7518 -0.1861 7.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 0.6696 6.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 -1.0875 6.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 1.9574 3.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6779 1.3695 5.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 0.2380 4.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END $$$$ 149_n OpenBabel05251116203D 40 42 0 0 0 0 0 0 0 0999 V2000 -0.3799 -0.0584 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2247 -0.0073 1.6511 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.2897 2.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 0.3571 3.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 0.0537 4.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3162 0.0280 5.5983 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9605 -0.3017 5.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 -0.5042 4.9516 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 -0.2721 3.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 -0.3128 2.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 -0.6012 2.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 0.4687 6.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 1.4464 6.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 0.6541 7.8068 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 0.7014 8.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3701 1.7521 8.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -0.1089 9.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -0.0217 10.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 -0.0127 12.2459 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5842 -0.1575 12.7935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -1.4090 12.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 1.1414 12.8495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3332 0.1728 7.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0341 -0.4923 8.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0961 1.2791 7.2075 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 -0.4884 6.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2689 -1.4952 6.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 -0.5797 5.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 -0.0348 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0756 -0.9734 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 0.8001 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 0.4859 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -0.3597 7.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0729 -0.7591 2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8327 -1.1633 9.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 0.2590 10.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7122 0.3343 13.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -1.3163 13.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9499 0.9009 6.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 0.3162 5.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 40 1 0 0 0 0 M END $$$$ 150_n OpenBabel05251116203D 41 43 0 0 0 0 0 0 0 0999 V2000 -0.2563 0.0025 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1193 -0.0092 1.6231 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 -0.0227 2.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 -0.0534 3.4831 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 -0.1045 4.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 -0.0633 5.6029 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 -0.0970 5.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8815 -0.1474 4.9027 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 -0.1240 3.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2996 -0.0588 2.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 -0.0276 1.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 0.3448 6.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 1.3732 6.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 0.3854 7.8215 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2103 0.5795 8.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 1.6583 8.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 -0.1018 9.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 0.0143 10.6824 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 0.0342 12.2765 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5847 -0.1297 12.8927 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 -1.3617 12.6453 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 1.1914 12.8494 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 0.1199 7.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 -0.5246 8.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0446 1.2906 7.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 -0.5220 6.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 -1.5693 6.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5089 -0.4728 5.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 0.0057 1.4084 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2981 -0.0023 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 -0.8764 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 0.8987 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 -0.0419 6.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 -1.1611 9.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2798 0.3736 10.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6321 0.2294 13.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 -1.2962 13.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8953 0.9731 6.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5934 0.4677 5.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 0.0249 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 0.7789 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 25 38 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 29 41 1 0 0 0 0 M END $$$$ 151_n OpenBabel05251116203D 42 44 0 0 0 0 0 0 0 0999 V2000 -0.4321 -0.3897 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0808 -0.4273 1.7433 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 0.3136 2.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 0.5726 3.5164 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3107 0.0684 4.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 0.2064 5.7197 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -0.3317 6.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5466 -0.9833 5.1543 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 -0.7472 4.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 -1.2787 2.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -2.2352 2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 -1.6291 2.3754 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 0.7134 6.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 1.7478 6.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9723 0.6927 7.9373 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 0.7154 8.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 1.7602 8.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0671 -0.1010 9.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 -0.0238 10.7319 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 -0.0160 12.3225 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -0.1786 12.8959 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 -1.4064 12.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 1.1405 12.9225 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 0.2062 7.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8918 -0.6333 8.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2467 1.2671 7.5013 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 -0.1797 6.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 -1.2383 6.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4838 0.0504 5.3928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5170 -0.3661 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 -1.2586 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 0.5149 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 0.7263 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 -0.2420 7.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 -1.8250 3.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 -2.5190 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 -1.1537 9.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 0.2692 10.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7336 0.3362 13.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8672 -1.3044 13.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 1.3034 6.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1692 -0.6410 5.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 42 1 0 0 0 0 M END $$$$ 152_n OpenBabel05251116203D 23 23 0 0 0 0 0 0 0 0999 V2000 0.0285 0.0056 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 0.0247 1.5133 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 0.0203 2.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 0.0228 3.5605 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 0.0233 3.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1544 0.0105 4.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6902 0.0296 4.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 0.8774 4.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2678 -1.2182 4.3303 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 0.2549 6.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 -0.2429 6.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7225 0.8437 7.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0033 0.0378 2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 0.0003 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 -0.8980 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 0.8999 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 0.0125 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 0.8866 5.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8093 -0.8678 5.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 -1.2069 4.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 -2.0181 4.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7477 0.0041 7.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 0.0333 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 M END $$$$ 153_n OpenBabel05251116203D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.0475 -0.4084 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 -0.3787 1.7768 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2407 -0.3743 2.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 0.3610 3.6932 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 0.8046 4.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 1.7467 4.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6269 1.0173 5.8669 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 0.8447 6.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 1.8370 7.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -0.0237 7.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3433 -0.0521 8.8987 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 -0.0285 10.4332 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 -0.1816 11.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 -1.4116 10.7022 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0927 1.1409 10.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8861 0.2143 5.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 -0.6012 6.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8703 1.2050 5.5802 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -0.2364 4.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7836 -1.2467 4.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0923 -0.2403 3.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 1.0514 3.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 0.5350 2.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 1.0537 2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9289 0.5740 1.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 2.1443 2.8639 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 2.6776 3.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 2.1454 4.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 3.8316 4.4061 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 -0.6655 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 -1.1572 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 0.5653 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 0.1639 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5728 -1.4004 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 -1.0499 7.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 0.3598 8.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 0.3642 12.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 -1.2973 11.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7409 0.7742 5.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 0.6282 3.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 2.5768 2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7496 4.1299 5.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2766 3.9459 4.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 23 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 40 1 0 0 0 0 22 28 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 M END $$$$ 15_n OpenBabel05251116203D 36 37 0 0 0 0 0 0 0 0999 V2000 0.1731 0.3756 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4736 0.3878 1.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5132 -0.1070 2.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4547 -0.2195 3.9525 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 0.1676 4.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 1.1629 4.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 0.2434 6.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7964 0.5122 6.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 -0.0094 7.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9728 1.9043 6.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7268 0.0141 5.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1647 0.8501 5.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8733 -0.7420 6.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0923 -0.8973 5.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4285 -0.7489 6.5081 P 0 0 0 0 0 0 0 0 0 0 0 0 9.6470 -1.2711 5.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3303 -1.8758 7.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6735 0.5981 7.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8264 -0.6614 4.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -0.1960 4.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -0.6680 5.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 0.3943 3.8266 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5337 1.0655 2.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 2.1520 2.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 0.3603 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 -0.5265 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 1.2651 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 -0.4996 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 -0.7361 6.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 1.0081 6.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8736 2.0405 7.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 -1.7188 6.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1288 -0.1238 7.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4948 -0.8948 5.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8963 -1.6701 8.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 -0.0384 3.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 23 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 M END $$$$ 154_n OpenBabel05251116203D 46 48 0 0 0 0 0 0 0 0999 V2000 -0.2023 0.7290 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 0.2894 2.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 -0.2436 2.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 -0.6036 3.9809 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0865 0.1364 4.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 1.0887 4.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 0.4788 6.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 0.5784 6.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 1.6408 7.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 -0.1999 8.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 0.0453 9.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 0.0630 10.6287 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3054 -0.1442 11.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 -1.3214 10.7842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1705 1.2471 10.9857 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 0.0607 6.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7126 -0.5763 6.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 1.1603 5.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 -0.6497 4.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 -1.7086 5.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 -0.5065 3.5876 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 -0.2988 4.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 -1.2400 4.3149 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 -0.8282 4.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5706 -1.6807 4.4047 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8093 0.5143 4.4595 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9924 1.2076 3.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 1.9146 2.6752 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 0.7006 3.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 1.1451 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 -0.1313 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 1.4854 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7156 0.5001 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4802 -1.2749 7.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 0.0942 8.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 0.2932 12.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -1.3847 11.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4308 1.4165 6.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9298 -0.1510 3.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 -1.4695 4.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3556 -2.6722 4.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 0.7941 4.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 -0.6690 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 1.2485 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 0.0161 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -1.1544 1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 29 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 39 1 0 0 0 0 22 29 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 43 2 1 0 0 0 0 44 2 1 0 0 0 0 45 2 1 0 0 0 0 46 3 1 0 0 0 0 M END $$$$ 155_n OpenBabel05251116203D 41 43 0 0 0 0 0 0 0 0999 V2000 0.3097 0.0629 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 0.1968 1.2265 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 0.2269 1.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 0.0960 3.1348 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 0.1358 3.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 -0.0061 5.0283 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6829 0.0853 5.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 0.2569 3.9862 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2585 0.2710 3.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 0.3694 1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 0.4098 0.9174 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9832 0.3841 1.0936 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 -0.4597 6.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 -1.5406 5.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9878 -0.2418 7.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 -0.5139 8.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9002 -1.6035 8.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 0.0860 9.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 -0.0164 10.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 -0.0313 12.1569 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6586 0.1459 13.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6765 1.3603 12.3466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7744 -1.1889 12.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 -0.0470 7.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 0.8381 8.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 -1.1038 7.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 0.2235 6.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1003 1.3007 5.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 -0.3347 5.3338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 0.0488 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 -0.8685 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 0.9107 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 -0.1379 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 -0.0073 6.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 0.4606 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6351 1.1354 9.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 -0.4505 9.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 -0.2339 13.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 1.2942 13.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6089 -1.2881 6.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6605 0.3727 5.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 41 1 0 0 0 0 M END $$$$ 156_n OpenBabel05251116203D 39 41 0 0 0 0 0 0 0 0999 V2000 0.0987 -0.0442 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 0.0564 1.3314 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 0.0680 1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 -0.0795 3.1199 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 -0.0540 3.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 0.0503 2.9952 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1198 0.1852 1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0902 0.2565 0.6962 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4119 0.3153 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1053 0.3161 -0.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 0.2088 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4732 -0.1906 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4074 -1.1806 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2773 -0.2518 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6750 -0.4871 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3984 0.0750 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9857 -1.8697 -0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6271 -0.0363 1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5732 -0.8970 2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9286 0.7291 1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2364 0.8652 3.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7918 0.7369 3.6279 P 0 0 0 0 0 0 0 0 0 0 0 0 11.9501 1.2651 5.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5450 1.8653 2.7882 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4079 -0.6107 3.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3422 0.6492 1.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9905 -0.0592 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 -0.9611 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 0.8284 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 -0.4623 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1828 -0.1314 4.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9094 0.3029 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2459 0.7239 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -1.0225 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8505 -2.0221 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9355 1.7213 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7444 0.1437 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7217 0.8734 5.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4982 1.6794 2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END $$$$ 157_n OpenBabel05251116203D 55 57 0 0 0 0 0 0 0 0999 V2000 0.0036 -0.0271 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0648 0.3479 1.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 0.0367 2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 -0.2221 3.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -0.0292 4.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 -0.0286 5.6218 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 -0.1485 6.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 0.0286 7.6643 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 0.0164 8.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5931 0.0656 9.7046 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6238 -0.0306 7.7618 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6487 -0.2253 6.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 -0.2436 5.8418 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 -0.3863 5.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 -0.5488 4.3079 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 1.5779 1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 1.9509 3.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 3.1527 3.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 4.0739 2.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 3.7258 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 2.4931 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2978 5.3650 3.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2385 5.6176 4.3105 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8484 6.2362 2.2035 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4367 7.5133 2.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 8.0798 3.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6630 7.3160 3.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2324 8.6378 4.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3275 8.4185 5.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1950 9.4503 5.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4700 7.4713 5.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8522 8.2501 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8647 9.5903 1.4838 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1926 7.7301 0.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0307 -0.0680 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4282 -1.0240 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 0.6740 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 0.8565 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 -0.8698 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 0.1754 3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 0.2284 10.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3251 0.6705 10.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8848 -0.0830 4.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5597 0.3527 6.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 1.2994 3.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 3.3438 4.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 4.3867 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 2.2923 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 6.0245 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 6.6890 4.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4428 6.7665 2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6597 9.1995 3.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4520 9.2440 4.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8381 9.1958 5.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2436 9.9274 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 15 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 7 14 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 54 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 55 1 0 0 0 0 M END $$$$ 158_n OpenBabel05251116203D 44 46 0 0 0 0 0 0 0 0999 V2000 -0.2193 0.2704 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 0.5726 1.2044 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 0.1650 1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 1.5818 1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 1.6470 3.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3281 2.7019 3.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 3.0108 5.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 4.2201 5.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4068 4.6722 3.9677 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 3.7275 3.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 3.6767 1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4904 4.5592 0.8929 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4826 2.5150 1.1079 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 2.3618 6.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 2.6981 5.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 2.8334 7.3611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3228 1.9915 8.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 2.3969 8.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 2.1247 9.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5392 1.2589 10.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 1.7725 12.1779 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 0.5475 13.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3266 1.9044 12.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 3.0238 12.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2238 0.6054 7.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 -0.1585 8.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 0.1488 7.7346 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 0.8288 6.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6485 0.4657 6.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 0.1077 5.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 0.2470 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 -0.7190 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 1.0116 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1329 0.0589 2.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9599 0.9182 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 -0.8005 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 4.7370 6.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4726 2.4741 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1077 1.9776 9.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 3.1636 9.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 0.8550 14.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 2.5652 13.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 -0.0485 6.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 -0.7268 5.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 44 1 0 0 0 0 M END $$$$ 159_n OpenBabel05251116203D 31 32 0 0 0 0 0 0 0 0999 V2000 0.9816 -1.2454 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 -0.3311 2.3435 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 0.0727 2.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0349 0.6075 2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 1.6983 3.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 2.2207 2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 1.7450 2.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 3.6862 2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 4.3307 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7941 4.1877 3.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 3.6776 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 4.2708 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5341 4.2578 0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2468 2.2002 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 1.6922 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8058 1.9517 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6272 0.5626 -1.4857 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1582 1.7254 1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2111 2.1576 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 0.3943 1.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -1.7581 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -2.0240 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 -0.6888 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 0.2119 3.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 1.0037 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -0.6877 2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4907 4.5031 2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7743 4.2565 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8328 2.4199 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 2.3534 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 0.1670 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 20 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END $$$$ 160_n OpenBabel05251116203D 81 80 0 0 0 0 0 0 0 0999 V2000 -0.1283 0.0596 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 0.1438 1.4748 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 -0.0252 1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 1.4188 1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5545 1.5265 3.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0593 2.8931 4.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 3.1014 5.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 2.4874 6.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8661 3.8309 6.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 4.0968 7.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 5.5189 8.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 5.7389 9.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 5.1847 10.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 6.4198 10.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 6.7016 11.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 8.1182 12.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5236 8.3490 13.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1159 9.3984 14.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7596 10.4776 13.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1093 9.4931 15.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 10.8351 16.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6097 10.9828 17.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2336 12.0164 18.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8870 13.0956 17.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2727 12.1149 20.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7457 13.4688 20.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7617 13.5826 22.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3744 14.5908 22.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3779 14.6339 24.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0464 15.7359 22.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 0.1076 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2519 -0.9011 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 0.8608 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 -0.1737 2.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 0.8300 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 -0.9270 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 1.5024 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 2.2668 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 1.3952 3.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1551 0.7166 3.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0985 3.0299 3.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4658 3.6804 3.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 2.5119 7.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 3.0139 5.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3633 1.4259 5.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7034 4.2677 5.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 3.9266 8.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 3.3639 8.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 5.7302 7.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 6.2463 7.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 5.2502 11.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 5.7271 9.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 4.1193 10.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8943 6.8117 9.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0396 6.5726 12.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6947 5.9682 12.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 8.2699 11.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 8.8508 11.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0289 7.5972 14.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0553 11.3640 14.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6559 10.0964 12.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 10.8329 12.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 9.3034 16.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7423 8.6900 16.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6134 10.9928 16.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9473 11.6297 16.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1091 10.2188 18.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1831 13.9834 18.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7852 12.7101 17.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1881 13.4567 16.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2671 11.9075 20.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9324 11.3246 20.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7701 13.6439 20.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0970 14.2616 20.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2569 12.8035 22.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6631 15.6223 24.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 14.4160 24.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0904 13.9065 24.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3422 16.5309 22.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9486 15.4012 21.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3626 16.1909 21.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 17 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 18 2 0 0 0 0 17 59 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 21 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 22 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 23 2 0 0 0 0 22 67 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 26 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 27 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 28 2 0 0 0 0 27 75 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 M END $$$$ 161_n OpenBabel05251116203D 30 29 0 0 0 0 0 0 0 0999 V2000 -0.0138 -0.0239 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 0.0431 1.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 -0.0794 1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4984 1.2993 1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 1.3875 3.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 2.7092 3.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 2.8484 5.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 4.2111 5.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 5.0165 5.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 4.3797 5.4594 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 4.3708 7.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6045 5.1741 7.9321 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7868 3.8960 8.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 0.0009 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 -0.9651 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5078 0.8039 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 -0.1937 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 0.7833 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -0.9812 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 1.3762 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0571 2.1630 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4048 1.3249 3.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 0.5452 3.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 2.7639 3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 3.5456 3.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 2.7165 5.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 2.0365 5.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5696 5.2193 5.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7716 3.6153 5.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 5.2065 8.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 30 1 0 0 0 0 M END $$$$ 162_n OpenBabel05251116203D 56 59 0 0 0 0 0 0 0 0999 V2000 -1.1863 -0.5484 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 -0.4073 1.6442 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 -1.4254 2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 1.0172 2.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 1.5687 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6596 1.1382 3.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 0.2115 4.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 2.2727 4.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 2.5704 5.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 3.4534 5.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 1.4644 6.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 0.8132 5.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4234 -0.2544 6.0751 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7849 1.2503 4.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 2.6407 4.1781 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8105 0.6533 3.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -0.2165 3.5151 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 1.2234 1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 1.6086 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 2.3817 0.3007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8873 1.2384 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5778 1.2129 -0.4576 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 1.2110 1.2472 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3893 1.1633 7.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3226 0.0391 8.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 2.3452 8.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 2.5214 10.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4435 1.5730 10.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 3.7061 10.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 4.7151 10.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 4.5153 8.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5941 3.3207 8.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2188 3.0188 6.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3433 1.9733 6.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 4.2166 6.2158 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 -0.5746 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 -1.4854 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 0.2431 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 -1.4101 3.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 -1.3410 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3598 -2.4298 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 2.0005 4.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4012 3.2000 3.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6281 -0.8582 5.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 2.6899 4.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0109 2.9341 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6321 1.0312 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3323 1.0031 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 1.2589 11.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1507 3.8621 11.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 5.6585 10.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 5.3065 8.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 2.3126 6.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5731 1.7590 7.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 1.0154 6.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2769 3.9821 5.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 32 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 M END $$$$ 163_n OpenBabel05251116203D 33 32 0 0 0 0 0 0 0 0999 V2000 0.2429 -0.0011 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 -0.0010 1.5957 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 -0.0001 2.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 0.0076 2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2181 0.0188 1.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 0.0073 3.3867 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 0.0042 4.0829 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 -0.0006 5.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9077 -0.0017 6.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7647 -0.0005 7.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1930 -0.0068 8.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2424 0.0082 10.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0715 -0.0019 3.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1588 0.0096 4.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3495 -0.0154 2.2208 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 -0.0021 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 -0.8933 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 0.8918 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0201 0.0016 3.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 0.8894 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 -0.8898 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 -0.0291 3.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 0.8828 5.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 -0.8875 5.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4921 -0.8950 6.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4923 0.8916 6.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 0.8873 8.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -0.8856 8.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7220 -0.9016 8.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7496 0.8606 8.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2249 -0.0147 10.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 0.8951 10.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 0.0010 3.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 33 1 0 0 0 0 M END $$$$ 16_n OpenBabel05251116203D 41 42 0 0 0 0 0 0 0 0999 V2000 0.2235 0.3761 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5114 0.3813 1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 -0.1086 2.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 -0.2157 3.9589 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 0.1916 4.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9044 1.1983 4.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 0.2467 6.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8554 0.5293 6.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 0.0123 7.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 1.9240 6.9645 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 0.0423 5.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2353 0.8855 5.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9119 -0.7693 6.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2012 -0.8374 5.6648 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4307 -0.8011 6.7365 P 0 0 0 0 0 0 0 0 0 0 0 0 8.5861 0.7788 6.9837 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1835 -1.5375 8.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7836 -1.1774 5.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1524 -1.0491 6.7885 P 0 0 0 0 0 0 0 0 0 0 0 0 12.3437 -1.3194 5.7643 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2565 -2.3294 7.7324 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3127 0.2164 7.5665 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -0.6112 4.6457 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 -0.2149 4.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0365 -0.6496 5.6821 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 0.3086 3.7999 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 1.0162 2.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 2.0655 2.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 0.3465 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6271 -0.5129 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 1.2790 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 -0.4949 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1574 -0.7395 6.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 0.9998 6.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 2.0610 7.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5889 -1.7842 6.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -0.2391 7.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2669 0.9769 7.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2192 -1.1461 6.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -2.0883 8.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 0.0170 3.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 27 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 28 2 0 0 0 0 M END $$$$ 164_n OpenBabel05251116203D 64 67 0 0 0 0 0 0 0 0999 V2000 0.1146 -0.0459 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 0.0320 1.4863 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 0.0816 2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7640 -0.7662 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 -0.1038 3.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 -0.0596 4.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2856 1.1657 4.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7567 2.0605 4.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 1.2652 2.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 1.3702 2.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6275 1.1856 4.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6126 2.1620 4.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8240 2.1798 5.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0637 1.2403 6.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4038 1.1411 7.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5371 -0.1144 7.8476 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6052 -0.1550 8.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4247 -1.3860 9.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1337 -2.6879 8.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1148 -2.4640 7.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5893 -1.3161 7.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0229 0.3611 6.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8688 0.2894 5.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4129 0.0411 1.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 0.0504 1.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 0.0213 3.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 0.0049 3.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9337 0.0013 5.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1577 -0.0004 6.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3571 -0.0004 5.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8629 0.0027 6.1237 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3439 -0.0031 3.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1264 -0.0032 3.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8217 -0.1204 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 -0.9281 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6222 0.8536 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5696 -1.0637 4.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4316 0.6908 4.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1971 -0.0596 5.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 -0.9876 4.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9634 2.1406 2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8992 0.3873 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4474 2.2278 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 1.5828 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4535 2.9320 3.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5708 2.9370 5.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4520 1.9943 7.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2256 1.2394 6.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5778 0.7392 9.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5906 -0.1830 8.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3189 -1.5230 10.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5911 -1.1942 10.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7672 -3.4537 9.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0591 -3.0710 8.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9677 -3.3729 7.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1392 -2.2229 8.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6005 -1.4963 6.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9373 -1.2641 6.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1147 -0.3380 7.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -0.4953 6.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0055 0.0018 5.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1737 0.0004 7.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2708 -0.0035 3.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1786 -0.0079 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 23 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 22 2 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 M END $$$$ 165_n OpenBabel05251116203D 73 76 0 0 0 0 0 0 0 0999 V2000 -0.8510 1.8374 3.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1754 1.4856 4.1149 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 0.9452 3.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 -0.1073 3.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 0.9945 4.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 0.5138 4.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 0.7658 5.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 -0.9484 4.1613 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3786 1.2530 3.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 0.8654 2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6021 2.6323 3.3767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 1.1139 1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 0.0703 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8886 1.9438 0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 1.4876 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5572 0.5854 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6159 2.5728 -1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 2.8700 -2.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7423 2.0599 -3.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 4.1583 -2.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 4.3773 -4.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7979 2.9839 -2.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.2460 -3.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 3.9911 -2.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2145 1.6220 -2.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6078 0.8794 -3.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7604 1.4310 -2.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 0.2596 -1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 -0.8633 -2.3569 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -1.6349 -1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 -2.6241 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 -1.1776 -2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 -0.1198 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -1.2633 -3.5165 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6230 -1.9411 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 -1.7801 -1.9577 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 -1.9077 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -2.7554 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 -2.3503 0.5982 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 -0.7266 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 -0.5654 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -1.0979 0.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.5501 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2791 1.4022 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 0.9692 -0.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 -0.0331 -1.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 1.2860 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 1.9465 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0259 1.6433 2.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3216 1.4940 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 3.0692 2.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 2.1436 3.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 0.9969 2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 2.6791 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 0.8300 4.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 0.3993 5.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 2.0260 5.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 -1.2562 3.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3218 -1.2710 3.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7392 3.0955 3.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1205 4.0842 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 5.0298 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6641 5.1563 -4.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 4.1191 -2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -0.9674 -3.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7807 -2.2486 -3.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7645 -1.5292 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4133 -3.0142 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5409 -2.2269 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1661 -1.5795 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -1.2529 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 1.7038 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 3.4070 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 3 1 0 0 0 0 2 55 1 0 0 0 0 3 4 1 0 0 0 0 3 49 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 56 1 0 0 0 0 5 57 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 60 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 49 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 20 21 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 43 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 37 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 39 70 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 42 71 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 72 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 73 1 0 0 0 0 M END $$$$ 166_n OpenBabel05251116203D 47 49 0 0 0 0 0 0 0 0999 V2000 -0.2407 -0.0689 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0448 0.0414 1.5149 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3648 -0.0126 1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 -1.0025 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 0.0434 3.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 -0.8882 3.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 1.1003 4.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 0.1493 4.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4586 -0.7743 3.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8869 0.1419 5.5226 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 -0.0484 6.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 1.3516 3.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 2.3109 3.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0673 1.3906 3.8149 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0296 2.0570 3.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1730 1.2027 3.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 2.0803 1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1435 1.1514 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3666 3.1559 0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7076 3.4596 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9908 4.3180 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6720 2.3431 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7888 3.9172 2.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5893 3.4482 3.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1721 4.1205 4.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 2.1356 1.1661 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6748 1.0852 1.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1872 0.1355 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 1.0295 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 0.7568 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 2.3459 1.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3117 -0.0999 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 -0.9777 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 0.7999 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6324 -0.6018 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 1.2105 5.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 -0.6376 5.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0650 -0.4568 7.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7236 0.9026 6.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8202 -0.7595 5.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7720 0.4610 3.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7111 2.6289 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5638 2.1275 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4799 1.4007 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7847 5.0147 2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7184 3.5890 3.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 2.9249 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 24 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 47 1 0 0 0 0 M END $$$$ 167_n OpenBabel05251116203D 79 81 0 0 0 0 0 0 0 0999 V2000 0.3610 0.0248 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3559 0.1008 1.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6506 -0.1842 1.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 -1.1195 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 -0.4068 3.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -1.3484 3.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 0.6474 3.9611 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 -0.4247 4.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 -0.4461 5.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 -1.5829 4.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2403 0.8592 4.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 1.7462 4.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4337 1.0992 5.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 2.4869 4.9569 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7396 0.7132 2.8773 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 0.9608 1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1755 1.8800 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 1.2451 0.6913 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 2.3961 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 2.8809 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7643 2.3213 1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6457 2.1087 2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2872 3.6742 1.5272 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 4.5141 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8028 5.2770 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4801 5.2538 1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 3.5659 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 4.1382 -0.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2495 3.3130 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 4.1194 -2.1903 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6816 1.3627 1.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0209 1.3187 1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5333 2.2326 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7681 0.0631 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7452 0.1706 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9991 -1.1130 1.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2417 -0.1975 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5707 -1.1805 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1322 0.7623 0.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3131 -0.2149 3.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7373 -1.0744 3.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6816 -0.2975 3.6603 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7973 -0.4517 5.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8221 0.2178 5.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9542 -1.1145 5.7172 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6967 1.0842 3.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8774 1.1624 4.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4018 2.2225 3.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1766 1.1224 3.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7013 0.1667 3.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 2.1263 4.2282 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7403 1.7519 5.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3270 2.6537 6.3481 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3759 0.5945 5.9655 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 0.0976 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 -0.9244 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 0.8631 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 -0.5133 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 0.5515 4.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9138 -1.3576 3.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2696 0.4816 4.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 0.9192 6.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7512 2.4961 4.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8294 6.0200 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1567 5.7191 2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 4.5988 2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 4.0593 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 2.3862 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3951 -1.8761 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1266 1.5527 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3237 0.3557 3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7507 0.3361 6.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0810 1.0841 5.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2269 -1.1134 6.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9098 3.0260 3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8820 3.0847 4.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6323 2.2468 7.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 3.1574 5.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5473 0.4744 6.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 1 57 1 0 0 0 0 2 3 1 0 0 0 0 2 58 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 59 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 60 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 61 1 0 0 0 0 13 62 1 0 0 0 0 14 63 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 31 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 67 1 0 0 0 0 29 30 2 0 0 0 0 29 68 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 49 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 39 70 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 46 1 0 0 0 0 42 43 1 0 0 0 0 42 71 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 44 72 1 0 0 0 0 44 73 1 0 0 0 0 45 74 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 48 75 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 76 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 53 77 1 0 0 0 0 53 78 1 0 0 0 0 54 79 1 0 0 0 0 M END $$$$ 168_n OpenBabel05251116203D 23 22 0 0 0 0 0 0 0 0999 V2000 -0.0067 0.0019 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1367 0.0161 1.5343 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 0.0012 2.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 -0.0035 1.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 -0.0090 3.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 0.0246 4.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6787 0.0786 5.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 0.9392 6.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 -1.1457 6.3387 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0941 0.2691 6.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 -0.3332 7.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0055 0.9189 5.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 0.0162 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 -0.9035 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 0.8831 -0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 -0.0472 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 -0.9105 3.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.8661 3.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2584 0.9035 3.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 -0.8501 3.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 -1.1284 7.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 -1.9535 6.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 -0.0986 7.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 23 1 0 0 0 0 M END $$$$ 169_n OpenBabel05251116203D 142152 0 0 0 0 0 0 0 0999 V2000 3.9245 -0.2502 5.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 -0.1041 6.2127 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0227 -0.7430 6.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3777 -1.5080 5.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8629 -0.5405 7.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7697 0.6999 7.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2636 1.1706 8.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 1.9435 6.7287 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4947 2.1372 5.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4295 1.1844 4.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3851 3.6152 4.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6316 4.7030 5.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2990 6.1983 4.8434 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0614 5.4244 3.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0577 4.0784 3.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9307 6.4162 2.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7166 6.7380 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5699 7.8735 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6426 8.7195 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8355 8.3800 0.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9745 7.2855 1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3449 7.1252 2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3334 8.0908 2.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7597 7.5392 2.9114 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9794 6.0551 3.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7493 5.9553 2.8094 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6311 4.8982 3.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1639 3.6108 3.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2340 2.5032 4.5070 S 0 0 0 0 0 0 0 0 0 0 0 0 13.1574 3.8236 5.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7147 5.0254 4.8176 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3332 3.5150 6.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5854 2.4556 5.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9035 3.7614 7.4139 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1750 2.8029 8.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2901 1.6039 8.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5731 3.3755 9.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0304 3.3961 9.6655 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6372 3.4166 10.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1966 4.3810 11.3822 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4390 2.1199 11.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2657 1.9230 12.3032 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8930 0.6665 12.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9564 -0.3309 11.2535 S 0 0 0 0 0 0 0 0 0 0 0 0 17.0827 0.9673 11.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3755 0.8405 10.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2086 -0.1153 11.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3450 -0.4164 10.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6931 0.0469 12.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1556 0.8387 13.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7463 -0.4413 11.8117 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3295 -0.2348 11.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5924 -0.3307 12.6327 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7445 0.1613 10.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4323 -0.2383 9.6219 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1704 0.4122 8.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5801 1.2724 7.9310 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0351 1.3698 9.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1820 2.7241 10.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4146 -0.9338 14.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6467 -1.2726 15.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7825 -0.3772 14.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6074 4.3693 5.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3698 5.4213 5.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9475 4.2746 4.3515 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8859 3.9965 6.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7449 4.9910 7.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0117 4.6610 7.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4282 3.3332 7.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5741 2.3340 7.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3244 2.6629 6.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 10.0541 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1675 10.9321 -0.4419 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5585 12.2119 -1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2687 11.9993 -1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7508 10.7148 -1.3251 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6832 13.0866 -2.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 13.1559 -3.3815 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 14.4513 -4.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 14.1437 -5.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8217 15.1863 -3.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5343 14.1644 -2.8502 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 15.3287 -4.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6356 15.4073 -3.3405 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 15.9463 -5.5268 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7219 15.9790 -5.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7131 16.7900 -7.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 17.1681 -7.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 17.1624 -6.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 17.0811 -6.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 18.5189 -5.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 19.6724 -6.0351 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 18.6128 -4.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 -0.2770 5.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 -1.1709 4.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 0.6047 4.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 0.3970 7.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4340 -1.4660 7.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 -0.5503 8.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6947 2.7916 7.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9640 4.7116 6.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8246 6.1469 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6020 8.0839 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2899 9.0733 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2960 3.2812 3.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9629 4.7295 7.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1632 2.7074 10.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1944 4.3820 9.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3188 2.5541 9.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9052 1.7999 10.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1894 0.5256 9.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0819 -0.9662 10.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8124 0.5014 9.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0385 -1.0420 9.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2353 -0.6117 10.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3525 2.6965 11.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9534 3.3039 9.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2392 3.2700 10.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6563 -1.8767 13.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3012 -1.8710 16.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7587 -1.8754 15.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3889 -0.3805 15.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2323 -1.0942 15.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6472 0.5679 15.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5666 -0.2248 13.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8973 4.4720 4.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4630 6.0423 6.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6878 5.4444 7.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4228 3.0840 7.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8918 1.2946 7.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7166 1.8617 6.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1894 13.0704 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 15.9340 -2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4940 15.6752 -4.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 16.4590 -5.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 14.9562 -6.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 17.6898 -7.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 16.2219 -8.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2605 18.1137 -8.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6575 16.3973 -8.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 19.7071 -6.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3294 20.5267 -5.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 94 1 0 0 0 0 1 95 1 0 0 0 0 1 96 1 0 0 0 0 2 3 1 0 0 0 0 2 97 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 98 1 0 0 0 0 5 99 1 0 0 0 0 6 7 1 0 0 0 0 6 56 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8100 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12101 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17102 1 0 0 0 0 18 19 1 0 0 0 0 18103 1 0 0 0 0 19 20 2 0 0 0 0 19 72 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23104 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 31 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28105 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 34 35 1 0 0 0 0 34106 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37107 1 0 0 0 0 37108 1 0 0 0 0 38 39 1 0 0 0 0 38109 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 45 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 43 49 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46110 1 0 0 0 0 46111 1 0 0 0 0 47 48 1 0 0 0 0 48112 1 0 0 0 0 48113 1 0 0 0 0 48114 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 60 1 0 0 0 0 51 52 1 0 0 0 0 51115 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 58 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59116 1 0 0 0 0 59117 1 0 0 0 0 59118 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 60119 1 0 0 0 0 61120 1 0 0 0 0 61121 1 0 0 0 0 61122 1 0 0 0 0 62123 1 0 0 0 0 62124 1 0 0 0 0 62125 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 63 66 1 0 0 0 0 65126 1 0 0 0 0 66 71 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67127 1 0 0 0 0 68 69 1 0 0 0 0 68128 1 0 0 0 0 69 70 2 0 0 0 0 69129 1 0 0 0 0 70 71 1 0 0 0 0 70130 1 0 0 0 0 71131 1 0 0 0 0 72 76 2 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 74132 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 77 82 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 79 83 1 0 0 0 0 81 82 1 0 0 0 0 81133 1 0 0 0 0 81134 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 85 89 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 86135 1 0 0 0 0 86136 1 0 0 0 0 87 88 1 0 0 0 0 87137 1 0 0 0 0 87138 1 0 0 0 0 88 89 1 0 0 0 0 88139 1 0 0 0 0 88140 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 2 0 0 0 0 92141 1 0 0 0 0 92142 1 0 0 0 0 M END $$$$ 170_n OpenBabel05251116203D 87 91 0 0 0 0 0 0 0 0999 V2000 0.2516 -0.1167 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 -0.0111 1.8620 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 0.2160 2.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7254 0.3715 1.6031 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8703 0.1830 3.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 -0.8380 4.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 1.1511 4.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 0.4853 4.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3509 1.5522 4.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.3147 5.7725 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0463 0.2711 6.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8419 -0.4248 7.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 0.4957 8.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1553 0.6681 9.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1706 1.7900 9.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0323 1.6792 9.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5205 3.0094 9.4293 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6458 1.9051 7.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8491 2.9602 7.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9304 1.1314 7.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6553 1.5117 6.6039 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 -1.5393 5.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 -2.5515 6.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9522 -1.2675 4.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1038 -1.9222 4.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5237 -2.8706 5.0771 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9884 -1.7374 3.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3164 -1.9447 3.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2675 -1.9170 1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8796 -1.1427 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4247 -2.5956 2.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6003 -2.8709 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4276 -2.3776 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6062 -4.3816 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9925 -2.3540 1.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8281 -1.3097 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9127 -2.3514 0.5892 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2682 -1.9347 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1589 -2.3545 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8240 -2.6919 1.9648 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0530 -2.5322 3.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5750 -3.1143 3.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0712 -1.0828 3.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2704 -0.1131 2.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3759 -0.4222 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1512 0.5672 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7334 0.4336 0.2423 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6630 -3.1387 2.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8493 -4.1574 2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9006 -3.2688 4.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 0.0004 3.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 0.5871 2.8509 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 -0.0914 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 -1.0660 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 0.7094 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 -0.3787 2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 1.2884 5.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 0.7771 4.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 2.1336 4.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 -0.3435 8.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 1.4067 8.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5942 0.8640 10.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6969 -0.2760 9.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1914 3.7139 9.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1267 1.1207 6.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8653 0.0876 7.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7843 1.5872 7.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1392 -3.4862 4.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4945 -1.4693 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7656 -2.1860 4.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7387 -0.9057 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4243 -0.1824 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1528 -1.6986 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5230 -3.1283 3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5235 -4.7009 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7621 -4.6506 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5009 -4.9700 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1593 -1.9119 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7276 -2.1043 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3247 -3.4400 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9158 -0.8446 4.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2982 0.9271 2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7235 0.2409 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5454 1.4768 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5917 -3.3994 5.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2720 -4.1655 4.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2794 -2.3977 4.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 2 3 1 0 0 0 0 2 56 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 57 1 0 0 0 0 7 58 1 0 0 0 0 7 59 1 0 0 0 0 8 9 1 0 0 0 0 8 51 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 14 15 1 0 0 0 0 14 62 1 0 0 0 0 14 63 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 64 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 68 1 0 0 0 0 27 28 2 0 0 0 0 27 69 1 0 0 0 0 28 29 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 32 1 0 0 0 0 31 74 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 36 1 0 0 0 0 35 48 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 45 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 48 1 0 0 0 0 43 44 2 0 0 0 0 43 81 1 0 0 0 0 44 45 1 0 0 0 0 44 82 1 0 0 0 0 45 47 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 83 1 0 0 0 0 46 84 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 85 1 0 0 0 0 50 86 1 0 0 0 0 50 87 1 0 0 0 0 51 52 2 0 0 0 0 M END $$$$ 171_n OpenBabel05251116203D 20 19 0 0 0 0 0 0 0 0999 V2000 -0.1022 0.1887 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.7246 1.4677 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 0.0334 2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4255 0.5348 3.4419 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2993 0.4675 2.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 -0.0972 3.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 2.2026 1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 2.8796 2.6154 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 0.5050 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 -0.9036 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7258 0.5972 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 0.1503 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 -1.0343 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 -0.0853 3.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 -0.2350 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8808 1.3951 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 0.5559 4.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 2.6283 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2727 2.3545 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 3.7731 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 M END $$$$ 172_n OpenBabel05251116203D 89 90 0 0 0 0 0 0 0 0999 V2000 1.6447 -0.0589 3.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5351 -0.0526 4.4153 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9106 -0.1002 4.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 -0.2136 3.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6274 -0.0735 5.3975 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9931 0.1119 5.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6922 0.3359 4.4986 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5299 0.0661 6.8227 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9813 0.0393 7.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3650 0.1576 8.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9061 0.3851 8.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5360 0.5998 10.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1724 1.5532 10.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1031 -0.4911 10.9904 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3795 -0.4102 12.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6815 -1.3746 12.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4736 0.8620 13.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4617 1.3129 12.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3759 1.8611 12.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3707 0.5235 14.4293 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3247 -0.2757 15.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1705 -0.8828 14.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2196 -0.3730 16.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6227 -0.5963 17.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3132 0.1492 16.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1377 -1.9072 16.6900 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5034 -2.0976 16.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2190 -1.5552 17.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0407 -2.9920 15.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8101 -2.1181 14.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3038 -1.2556 15.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9329 -1.6428 13.6105 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8863 -0.3076 13.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0300 0.6074 14.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7244 -0.1207 11.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2346 -1.0475 11.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1118 -0.1348 10.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3324 0.7167 11.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2210 1.0761 10.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4125 1.7730 10.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7597 2.1099 11.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9123 1.7515 12.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7248 1.0524 12.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7739 0.9386 11.2732 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2043 2.3008 11.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1414 0.7755 9.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7254 1.0115 8.9397 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9365 -2.9323 14.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8472 -3.3660 14.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0731 -3.1970 12.8662 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5902 -0.3985 18.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0869 0.8162 18.9491 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1552 -1.1593 19.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6146 -0.1532 3.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8844 -0.8966 2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 0.8778 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2440 0.5507 5.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 -0.2183 6.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6754 0.4588 4.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0025 -0.4827 7.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4551 0.8655 6.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3804 -0.8973 6.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0614 -0.7687 9.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8072 0.9790 9.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1643 1.2617 8.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3939 -0.4854 8.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0256 -1.4096 10.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6109 2.8465 13.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4120 1.5480 13.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2439 1.9635 11.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4648 0.5764 14.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5396 -1.1936 16.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7976 0.5655 16.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7410 -2.2337 15.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2135 -3.5133 15.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6647 -3.7597 16.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1329 -2.2338 13.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8856 0.0703 9.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4853 -1.1674 11.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0079 0.7889 9.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0780 2.0356 9.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6929 2.6270 12.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1779 1.9926 13.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1539 0.7647 13.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2925 2.4334 11.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9105 2.4992 12.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7030 3.0261 10.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5239 -3.8281 14.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1481 0.7761 19.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 2 3 1 0 0 0 0 2 57 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 58 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 59 1 0 0 0 0 8 9 1 0 0 0 0 8 60 1 0 0 0 0 9 10 1 0 0 0 0 9 61 1 0 0 0 0 9 62 1 0 0 0 0 10 11 1 0 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 11 12 1 0 0 0 0 11 65 1 0 0 0 0 11 66 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 67 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 68 1 0 0 0 0 19 69 1 0 0 0 0 19 70 1 0 0 0 0 20 21 1 0 0 0 0 20 71 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 26 27 1 0 0 0 0 26 74 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 48 1 0 0 0 0 32 33 1 0 0 0 0 32 77 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 44 1 0 0 0 0 37 38 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 38 43 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 80 1 0 0 0 0 40 41 1 0 0 0 0 40 81 1 0 0 0 0 41 42 2 0 0 0 0 41 82 1 0 0 0 0 42 43 1 0 0 0 0 42 83 1 0 0 0 0 43 84 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 45 87 1 0 0 0 0 46 47 2 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 49 88 1 0 0 0 0 51 52 1 0 0 0 0 51 53 2 0 0 0 0 52 89 1 0 0 0 0 M END $$$$ 173_n OpenBabel05251116203D 6 5 0 0 0 0 0 0 0 0999 V2000 -0.0234 -0.3042 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 0.1136 1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 0.2168 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9759 -0.0595 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1513 -1.3825 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.3257 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 M END $$$$ 17_n OpenBabel05251116203D 46 47 0 0 0 0 0 0 0 0999 V2000 0.6604 0.3635 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6835 0.2066 1.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -0.0818 2.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6645 -0.1528 4.0732 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7885 0.4132 4.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 1.4659 4.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 0.3479 6.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1298 0.7014 6.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3775 0.3039 7.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 2.1258 6.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 0.1579 5.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 0.9390 5.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7961 -1.0879 6.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1863 -0.9690 5.7004 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2271 -0.7183 6.9064 P 0 0 0 0 0 0 0 0 0 0 0 0 8.3564 0.8802 6.9041 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8277 -1.2658 8.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6424 -1.1987 6.3472 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9276 -1.1137 7.2884 P 0 0 0 0 0 0 0 0 0 0 0 0 11.0707 0.4720 7.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9234 -1.8951 8.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1754 -1.4406 6.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6152 -1.2912 7.0118 P 0 0 0 0 0 0 0 0 0 0 0 0 14.6293 -1.3417 5.7833 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9007 -2.6760 7.7455 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7596 -0.0828 7.8775 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 -0.1949 4.5315 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 -0.2460 4.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1975 -0.3711 5.8831 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -0.1284 3.8498 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 0.4862 2.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 1.2157 2.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 0.2373 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2897 -0.3826 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 1.3633 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 -0.2177 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 -0.6722 6.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 1.0424 6.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9808 2.3335 7.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4278 -1.9749 5.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6940 -1.2845 7.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0515 1.1819 7.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9078 0.6873 8.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5423 -1.1271 6.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4130 -2.7862 8.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 0.0611 4.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 31 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 42 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 43 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 31 32 2 0 0 0 0 M END $$$$ 174_n OpenBabel05251116203D 4 3 0 0 0 0 0 0 0 0999 V2000 -0.0000 -0.0000 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9319 0.0000 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9319 0.0000 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END $$$$ 175_n OpenBabel05251116203D 42 43 0 0 0 0 0 0 0 0999 V2000 -0.3834 0.2094 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 0.7888 1.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 0.2895 1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 0.2001 2.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -0.2712 3.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 -0.0464 4.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2916 0.1199 4.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7424 -0.0856 6.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0420 0.0190 6.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0011 -0.8295 7.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 -0.0178 5.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2982 -0.4978 5.6229 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5939 0.3278 4.3258 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2818 0.5068 4.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0524 1.2712 2.9567 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0413 -0.8958 2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 -0.7191 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.2064 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 -0.1447 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 -0.0530 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1559 0.4602 -0.6277 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 -0.2814 -1.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 0.1173 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 -0.8019 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 0.8708 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 0.5413 3.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4407 -0.8908 5.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 0.8603 5.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0622 -0.3268 7.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7950 -0.3326 4.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8389 -0.4083 6.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8679 1.4001 2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2053 1.1705 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 -1.4227 2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 -0.1277 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 0.8513 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 -0.3370 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 -0.3006 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -1.3128 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 0.2637 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4948 0.0882 7.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8919 0.9536 6.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 3 20 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 14 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 41 9 1 0 0 0 0 42 9 1 0 0 0 0 M END $$$$ 177_n OpenBabel05251116203D 38 40 0 0 0 0 0 0 0 0999 V2000 -0.4055 -0.0000 -0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 -0.0000 0.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 -0.0000 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 -0.0000 2.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 -0.0000 2.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 -0.0000 2.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6696 -0.0000 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 -0.0000 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2897 -0.0000 2.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4419 -0.0000 2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7534 -0.0000 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5146 -0.0000 2.8605 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4973 -0.0000 2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2450 0.0000 4.1337 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8968 -0.0000 4.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5493 -0.0000 5.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6619 -0.0000 6.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5532 0.0000 8.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 0.0000 8.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2027 -0.0000 10.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 -0.0000 7.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3181 -0.0000 6.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1322 0.0000 5.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 0.0000 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 -0.9045 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 0.9045 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 -0.0000 3.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 -0.0000 3.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4717 -0.0000 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 -0.0000 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8358 -0.0000 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3663 0.9017 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3663 -0.9017 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6882 0.0000 6.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4429 0.0000 8.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 -0.0000 10.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 -0.0000 8.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 -0.0000 6.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 23 38 1 0 0 0 0 M END $$$$ 178_n OpenBabel05251116203D 43 43 0 0 0 0 0 0 0 0999 V2000 -0.1467 0.1241 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 -0.0954 1.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 -0.1591 1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 -0.1773 3.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 0.1931 3.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 0.5242 4.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9011 -0.9617 3.9542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 1.3266 3.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3314 2.2731 3.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 1.3578 3.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9870 2.4780 3.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4618 2.2214 3.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5487 3.5948 3.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 1.1627 1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1796 0.2642 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 1.0455 1.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 2.3137 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 3.2688 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7016 2.1815 0.7165 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 2.3424 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2252 1.4137 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4984 2.4768 -1.0679 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5964 3.5353 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5133 -2.8995 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2585 -1.4503 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4286 -1.8661 1.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 -2.0529 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 0.3382 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 -0.7688 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 0.9770 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 -1.1373 3.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 0.5830 3.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1605 -1.2685 3.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6038 0.4848 3.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0006 2.9982 3.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7263 1.2588 3.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7578 2.2476 4.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0361 3.0462 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 2.5699 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6805 3.5102 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 4.4783 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8329 4.2563 -3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6768 -2.5961 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 16 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 43 1 0 0 0 0 M END $$$$ 179_n OpenBabel05251116203D 53 55 0 0 0 0 0 0 0 0999 V2000 -0.3211 0.0049 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2714 -0.0003 1.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 -0.0016 1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 -0.0491 3.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 -0.0588 3.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 -0.2358 4.7862 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0480 -0.0461 5.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3983 -0.0494 6.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7740 -0.0669 6.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2561 -0.0395 8.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4110 0.0049 9.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9734 0.0268 10.6105 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2532 -0.8878 10.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0508 0.0822 11.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3868 0.0523 13.1154 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7114 0.1493 11.5823 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 0.1337 10.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 0.2489 10.3437 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 0.0470 9.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5045 0.0484 7.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 0.1601 7.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 0.0217 2.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9783 0.0466 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 0.0801 0.4137 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3784 0.0075 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 0.0237 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 0.0177 -0.6136 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 0.0159 -1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 0.0037 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 -0.9038 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0710 0.9159 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.0770 3.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 -1.1681 5.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 0.9224 4.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6355 -0.8533 4.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4897 -0.0803 6.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3444 -0.0414 8.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5486 0.1814 13.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1788 0.6185 13.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -0.5176 9.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 0.4521 11.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 0.5008 8.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 -0.8141 7.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 0.9331 6.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3277 0.0361 2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 -0.0142 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 0.9118 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9802 -0.9246 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 0.0124 -2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 -0.9001 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1406 0.9332 -2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9207 0.0226 10.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2723 0.9428 10.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 3 26 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 20 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 19 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 52 12 1 0 0 0 0 53 12 1 0 0 0 0 M END $$$$ 180_n OpenBabel05251116203D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.1717 0.0000 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 0.0000 1.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5867 0.0000 1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 0.0000 3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 0.0000 3.9838 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 0.0000 3.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 -0.0000 4.7758 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 0.0000 2.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7153 0.0000 2.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 -0.0000 2.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0188 0.0000 4.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9574 0.0000 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9023 0.0000 0.2131 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6199 0.0000 0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 -0.0000 -0.5556 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2659 -0.0000 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1653 -0.9052 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1653 0.9052 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5371 -0.0000 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6610 -0.0000 2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 3 14 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END $$$$ 181_n OpenBabel05251116203D 36 36 0 0 0 0 0 0 0 0999 V2000 -0.2642 -0.0039 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 -0.0116 1.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 -0.0075 1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 0.0014 3.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 -0.0014 4.0347 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3611 -0.0004 5.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 0.0206 3.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 0.0011 4.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 0.0539 2.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 -0.0183 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8592 -0.0914 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 -0.0070 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 0.0249 -0.5222 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8880 0.1830 2.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9751 0.4062 1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2796 0.0918 1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1006 0.0926 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9691 -0.2075 3.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3573 -0.0059 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 -0.9085 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 0.9085 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 0.0000 5.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9134 0.9075 5.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 -0.9081 5.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3151 -0.4520 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6861 -0.7978 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2226 0.9070 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1110 -0.7317 3.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9206 1.0271 3.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6842 0.8692 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1742 0.1198 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8538 0.9484 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8884 -0.8228 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0569 -0.2252 3.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6528 -1.1591 3.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7591 0.5991 3.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END $$$$ 182_n OpenBabel05251116203D 33 33 0 0 0 0 0 0 0 0999 V2000 -0.0098 0.0133 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 -0.0272 1.3406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 0.0112 1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 -0.0442 3.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 0.8795 3.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 -0.0626 3.7445 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 -0.1117 5.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 -0.2867 5.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 1.1612 5.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 -1.2505 5.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6547 -2.2078 5.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 -1.2589 7.3219 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9014 -2.3204 8.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -2.1683 9.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4119 -3.3289 7.5412 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 -1.1587 5.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -1.9650 5.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2023 0.0900 5.8745 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 -1.2539 3.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -1.2516 3.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 -2.5003 3.4949 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 0.0319 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 -0.8806 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 0.9142 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 0.9420 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 -0.8201 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 1.1459 5.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 -0.4399 7.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -2.9815 10.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 -1.2189 9.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 -2.2231 9.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7438 0.0732 5.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 -2.5782 2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 33 1 0 0 0 0 M END $$$$ 183_n OpenBabel05251116203D 41 40 0 0 0 0 0 0 0 0999 V2000 -0.0514 0.0000 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 0.0000 1.3203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 0.0000 1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -0.0000 3.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 -0.0000 3.7241 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 -0.0000 5.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3416 -0.0000 5.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 -0.0000 6.9922 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 0.0000 7.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8323 -0.0000 8.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1922 0.0000 9.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2838 0.0000 10.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7515 0.0000 11.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8430 0.0000 12.6492 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2032 0.0000 13.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2462 0.0000 14.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5937 0.0000 15.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1081 0.0000 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 -0.8973 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 0.8973 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 0.8857 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 -0.8857 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 -0.8859 3.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 0.8859 3.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 -0.8859 5.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 0.8859 5.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 0.8858 5.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 -0.8858 5.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3075 0.8859 7.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3075 -0.8859 7.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 -0.8859 9.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 0.8859 9.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7834 -0.8858 11.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7834 0.8858 11.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2520 0.8859 10.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2520 -0.8859 10.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7215 0.8859 12.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7215 -0.8859 12.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7353 -0.8841 15.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7353 0.8841 15.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5617 -0.0000 16.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 M END $$$$ 18_n OpenBabel05251116203D 100104 0 0 0 0 0 0 0 0999 V2000 3.6995 -1.6737 -2.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -1.0792 -2.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 -1.4775 -2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 -0.5740 -2.9454 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 -0.7625 -2.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5509 -1.3468 -2.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 0.3459 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1592 0.1239 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9927 -0.5822 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8484 1.0855 1.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8777 -0.6707 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 -1.2519 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 -0.5899 2.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 0.4690 2.3301 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 0.8203 1.2131 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 1.4561 -0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2273 1.5690 0.5007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 -0.7972 1.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -1.3297 1.0277 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 -3.4766 1.0786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 -1.0391 -0.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 0.4375 1.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 1.4804 2.3226 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 2.7361 1.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 0.3328 3.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7858 2.0860 3.8159 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2604 3.4265 4.2630 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 3.4924 6.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 4.5644 3.9144 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 3.0497 2.6577 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 3.6989 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5255 2.9528 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 3.4149 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 1.2867 -0.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 0.1526 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 -0.2687 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 1.7640 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 1.8485 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 2.5861 0.7079 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 3.0688 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 3.7476 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 4.0447 -0.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4415 -1.7212 -0.5311 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 -2.6883 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -3.8091 0.5603 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 -4.1344 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 -4.7987 -1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8515 -4.3758 -0.8990 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 -4.6092 -2.8984 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -3.9912 -3.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 -2.9349 -2.7862 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9921 -3.0052 -1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 -1.2748 -0.5264 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 -0.3685 -4.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 -1.3894 -5.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 0.4748 -4.2237 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 0.2965 -3.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1964 0.9670 -2.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1904 -0.9343 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4785 -1.9694 -2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5287 -2.5199 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 -2.4669 -2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0107 0.0043 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 1.3686 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8437 0.5564 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 -0.1354 3.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 -1.6026 2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 4.7847 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 3.6446 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 3.4702 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 4.8340 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 -2.6043 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 -4.1557 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 -5.4354 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -4.1811 -4.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1711 0.0844 -5.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5603 1.2459 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3237 2.2052 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2217 2.3249 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3326 1.8534 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6891 0.9300 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 0.7768 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 -3.3028 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 -3.5582 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1986 -4.3257 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 -3.9069 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 -2.9839 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 -3.4100 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 2.2293 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 3.4666 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7043 3.4840 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3219 2.6532 2.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9668 2.1710 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 2.8192 2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 2.5294 6.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4924 3.9706 7.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1436 3.4669 6.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 2.9676 7.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 4.4131 6.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 3.4756 5.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 59 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 2 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 62 1 0 0 0 0 4 5 1 0 0 0 0 4 54 1 0 0 0 0 5 6 1 0 0 0 0 5 53 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 63 1 0 0 0 0 7 64 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 65 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 53 1 0 0 0 0 13 14 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 77 1 0 0 0 0 16 78 1 0 0 0 0 16 79 1 0 0 0 0 16 80 1 0 0 0 0 16 81 1 0 0 0 0 16 82 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 83 1 0 0 0 0 20 84 1 0 0 0 0 20 85 1 0 0 0 0 20 86 1 0 0 0 0 20 87 1 0 0 0 0 20 88 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 89 1 0 0 0 0 24 90 1 0 0 0 0 24 91 1 0 0 0 0 24 92 1 0 0 0 0 24 93 1 0 0 0 0 24 94 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 95 1 0 0 0 0 28 96 1 0 0 0 0 28 97 1 0 0 0 0 28 98 1 0 0 0 0 28 99 1 0 0 0 0 28100 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 40 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 43 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 39 70 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 71 1 0 0 0 0 43 52 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 72 1 0 0 0 0 45 46 1 0 0 0 0 46 52 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 48 73 1 0 0 0 0 48 74 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 50 75 1 0 0 0 0 51 52 2 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 76 1 0 0 0 0 57 58 2 0 0 0 0 M END $$$$ 184_n OpenBabel05251116203D 44 43 0 0 0 0 0 0 0 0999 V2000 -0.0578 -0.0000 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 -0.0000 1.3105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 -0.0000 1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 0.0000 3.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 0.0000 3.7116 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 0.0000 5.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 0.0000 5.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4260 0.0000 6.9794 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7847 -0.0000 7.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 0.0000 8.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1836 -0.0000 9.3796 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2706 -0.0000 10.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7369 -0.0000 11.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8232 0.0000 12.6474 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1821 -0.0000 13.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2219 -0.0000 14.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5798 0.0000 15.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6675 0.0000 16.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 0.0000 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -0.8973 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 0.8973 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 0.8858 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 -0.8858 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 -0.8859 3.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 0.8859 3.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 -0.8859 5.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 0.8859 5.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 0.8859 5.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 -0.8859 5.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3040 0.8859 7.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3040 -0.8859 7.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 -0.8859 9.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 0.8859 9.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7688 -0.8859 11.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7688 0.8859 11.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2388 0.8859 10.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2388 -0.8859 10.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7014 0.8859 12.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7014 -0.8859 12.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7022 -0.8858 14.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7022 0.8858 14.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7244 0.0000 16.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1967 -0.8973 16.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1967 0.8973 16.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 M END $$$$ 185_n OpenBabel05251116203D 123128 0 0 0 0 0 0 0 0999 V2000 10.1838 0.4083 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3303 0.9866 -0.3397 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8947 0.1540 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3117 -0.7758 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3974 0.6819 2.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1142 0.5037 2.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5685 0.7891 3.8638 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2883 0.1752 4.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1101 0.4870 3.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7600 0.6886 5.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6373 -0.4023 6.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5324 -0.1521 7.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2221 0.1468 8.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6922 -0.3681 8.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7919 0.1638 9.8987 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7652 -0.9975 8.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0745 -0.3382 8.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4273 0.1169 9.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8466 -0.0918 6.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7022 -0.9664 5.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2397 -1.2300 4.6928 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8426 -2.5619 4.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1067 -3.2649 3.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9429 -4.4622 2.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7945 -4.4038 1.8906 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6003 -4.0072 2.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8737 -2.5760 3.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6955 -5.6652 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3392 -6.1431 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5675 -7.4952 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6682 -5.1793 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0267 -3.1587 5.3657 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7676 -2.0833 6.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5732 -1.7405 6.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4293 -1.4300 6.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2824 -1.3090 4.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9378 -2.2571 3.9890 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7534 0.9458 6.9701 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7151 1.0813 6.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4676 1.5169 4.8903 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0597 0.5413 6.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7888 0.2338 5.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1207 -0.2743 5.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1365 0.5991 5.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3592 0.4286 4.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0859 1.1441 4.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0539 -0.9156 4.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9844 0.9664 2.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0229 1.4892 2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9472 2.0419 2.5567 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9459 0.1403 1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5937 0.7540 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7025 -1.1857 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5841 0.0739 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7270 -0.7756 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6193 1.2316 -0.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0912 -0.1459 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9262 0.4915 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0426 -1.6093 1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8813 0.2315 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7681 1.3209 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4891 -0.2559 -1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7539 0.5334 -2.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4969 -0.2733 -3.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4543 1.7231 -2.4024 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3882 -0.4909 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5335 -1.3195 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0930 -1.1378 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3922 0.3016 7.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2877 0.4839 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3378 -0.6435 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9902 0.9528 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1517 1.1515 2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3750 0.0603 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7317 1.4938 3.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2820 -0.2018 3.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3449 0.4158 2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3139 0.1356 9.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 -0.6542 8.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8005 1.1058 8.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7377 0.2063 10.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6207 -0.4947 4.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7772 -3.5097 4.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6338 -2.5140 3.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8555 -4.5243 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9011 -5.3672 3.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7012 -3.9857 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3868 -4.6881 3.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2497 -2.0006 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9463 -2.1117 3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0531 -6.4833 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4122 -5.5900 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6510 -6.3185 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6214 -7.9402 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0553 -8.2050 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2097 -7.3824 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6752 -5.5585 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2480 -5.0666 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5186 -4.1810 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9719 1.2103 7.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3366 0.3806 4.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1961 -1.2476 4.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9984 1.6098 5.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0555 -0.9094 3.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4743 -1.7456 3.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2123 -1.1242 5.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4621 2.7942 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0543 -1.3581 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0743 -2.0336 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6128 -1.1772 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2836 1.0423 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0775 -2.3302 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1481 -1.8044 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8791 -1.8323 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3300 -0.7991 -2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9240 0.3701 -4.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8246 -0.9918 -3.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9643 -0.3621 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8987 -1.8067 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1977 -1.7637 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4455 0.0581 7.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7977 -0.5355 8.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1619 1.1832 8.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 70 1 0 0 0 0 1 71 1 0 0 0 0 1 72 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 66 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 73 1 0 0 0 0 6 7 1 0 0 0 0 6 74 1 0 0 0 0 7 8 1 0 0 0 0 8 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 75 1 0 0 0 0 9 76 1 0 0 0 0 9 77 1 0 0 0 0 10 11 1 0 0 0 0 11 35 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 78 1 0 0 0 0 13 79 1 0 0 0 0 13 80 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 81 1 0 0 0 0 16 34 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 33 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 82 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 83 1 0 0 0 0 23 84 1 0 0 0 0 24 25 1 0 0 0 0 24 85 1 0 0 0 0 24 86 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 87 1 0 0 0 0 26 88 1 0 0 0 0 27 89 1 0 0 0 0 27 90 1 0 0 0 0 28 29 1 0 0 0 0 28 91 1 0 0 0 0 28 92 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 93 1 0 0 0 0 30 94 1 0 0 0 0 30 95 1 0 0 0 0 30 96 1 0 0 0 0 31 97 1 0 0 0 0 31 98 1 0 0 0 0 31 99 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 38 39 1 0 0 0 0 38100 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 41 69 1 0 0 0 0 42 43 1 0 0 0 0 42101 1 0 0 0 0 43 44 2 0 0 0 0 43102 1 0 0 0 0 44 45 1 0 0 0 0 44103 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 47104 1 0 0 0 0 47105 1 0 0 0 0 47106 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 50107 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 53108 1 0 0 0 0 53109 1 0 0 0 0 53110 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 56111 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 57 60 1 0 0 0 0 59112 1 0 0 0 0 59113 1 0 0 0 0 59114 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 60 66 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 2 0 0 0 0 64115 1 0 0 0 0 64116 1 0 0 0 0 64117 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 68118 1 0 0 0 0 68119 1 0 0 0 0 68120 1 0 0 0 0 69121 1 0 0 0 0 69122 1 0 0 0 0 69123 1 0 0 0 0 M END $$$$ 186_n OpenBabel05251116203D 127132 0 0 0 0 0 0 0 0999 V2000 8.9507 -0.3228 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8040 -1.0631 0.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8037 -0.2762 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6595 0.7423 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0635 -0.3716 2.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7130 -0.2363 2.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9639 -0.7166 3.5341 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8611 0.1212 4.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5993 0.0695 3.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3550 -0.2788 5.4067 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1723 0.3391 6.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2997 -0.0338 7.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1692 -0.6235 8.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5744 0.1497 8.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7887 -0.3355 9.4647 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6492 0.6588 7.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9960 0.4689 7.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3356 0.0540 8.9887 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9935 0.5023 6.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2413 0.0299 7.1642 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2061 -0.5547 6.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0178 -1.2637 5.4355 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5715 -0.3061 6.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3887 -0.1027 5.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8150 -0.0982 5.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4475 0.8352 5.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6713 0.5497 4.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4665 1.2249 4.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2107 -0.8630 4.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3089 0.9530 2.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4824 1.6685 2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4090 1.7852 2.3602 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9252 -0.0118 1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4050 0.5702 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6611 -1.3392 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4337 0.0812 1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5421 -0.2826 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1605 1.4904 1.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0763 -0.6049 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8408 -0.0084 2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4916 -1.9774 2.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5832 -0.2389 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6787 0.7554 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5944 0.2135 -0.6731 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0093 1.3883 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0779 1.1030 -2.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6162 2.5125 -0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5246 -0.9186 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2910 -1.8315 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8268 -1.8113 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8789 -0.2875 8.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7024 1.0376 5.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3946 0.5574 4.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6762 1.2163 3.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9944 0.4293 1.9566 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0004 1.1866 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4956 0.0817 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1994 -1.6297 -1.0563 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1598 -2.3380 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5517 -1.3015 2.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3556 -2.0979 -1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7596 -3.5816 -1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8464 -3.7524 -2.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3675 -2.9002 -3.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2279 -2.0102 -3.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4340 1.6186 5.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2104 2.4074 4.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3772 1.2658 6.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0534 1.2136 5.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4926 1.4346 4.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5910 2.4888 3.8233 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2277 0.2838 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4014 -1.0626 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5225 0.3229 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5144 0.4798 2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1669 0.5000 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7991 0.6987 3.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2119 -0.9595 3.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7502 0.3391 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4495 -0.8305 9.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8099 -1.5572 8.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 0.0995 8.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7532 -0.4178 9.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8088 0.8120 9.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3135 -0.1700 8.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9660 -0.0569 4.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2452 -1.0826 6.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9563 1.7971 4.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1265 -1.0274 3.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4628 -1.6051 4.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4649 -1.0418 5.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0691 2.7006 2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0994 -1.3347 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0100 -2.2115 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5033 -1.5230 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7216 1.9175 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9936 -2.5760 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6805 -2.5753 2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1682 -1.8531 3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0239 0.8594 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2185 1.9619 -2.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7701 0.2699 -2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1522 -1.1609 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4424 -2.2770 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2646 -2.6608 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9491 -0.1816 8.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5263 -1.1956 8.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3814 0.5654 8.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4441 -0.5395 4.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6881 2.0433 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0586 1.6990 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6018 0.0181 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1103 0.6038 -2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5431 -3.2501 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1473 -2.7364 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2830 -1.2669 2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6921 -1.8468 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2669 -1.5642 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9063 -4.2406 -1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1706 -3.8343 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0104 -4.7985 -3.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8084 -3.3626 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0168 -3.5349 -4.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2000 -2.3108 -4.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2725 -2.4256 -3.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2981 -0.9879 -3.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3562 2.8860 4.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 72 1 0 0 0 0 1 73 1 0 0 0 0 1 74 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 48 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 75 1 0 0 0 0 6 7 1 0 0 0 0 6 76 1 0 0 0 0 7 8 1 0 0 0 0 8 70 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 77 1 0 0 0 0 9 78 1 0 0 0 0 9 79 1 0 0 0 0 10 11 1 0 0 0 0 11 69 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 80 1 0 0 0 0 13 81 1 0 0 0 0 13 82 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 83 1 0 0 0 0 16 68 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 84 1 0 0 0 0 19 20 1 0 0 0 0 19 52 2 0 0 0 0 20 21 1 0 0 0 0 20 85 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 86 1 0 0 0 0 25 26 2 0 0 0 0 25 87 1 0 0 0 0 26 27 1 0 0 0 0 26 88 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29 89 1 0 0 0 0 29 90 1 0 0 0 0 29 91 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 32 92 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 35 93 1 0 0 0 0 35 94 1 0 0 0 0 35 95 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 38 96 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 41 99 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 48 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 46100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50103 1 0 0 0 0 50104 1 0 0 0 0 50105 1 0 0 0 0 51106 1 0 0 0 0 51107 1 0 0 0 0 51108 1 0 0 0 0 52 53 1 0 0 0 0 52 66 1 0 0 0 0 53 54 2 0 0 0 0 53109 1 0 0 0 0 54 55 1 0 0 0 0 55 60 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56110 1 0 0 0 0 56111 1 0 0 0 0 57 58 1 0 0 0 0 57112 1 0 0 0 0 57113 1 0 0 0 0 58 59 1 0 0 0 0 58 61 1 0 0 0 0 59 60 1 0 0 0 0 59114 1 0 0 0 0 59115 1 0 0 0 0 60116 1 0 0 0 0 60117 1 0 0 0 0 61 65 1 0 0 0 0 61 62 1 0 0 0 0 61118 1 0 0 0 0 62 63 1 0 0 0 0 62119 1 0 0 0 0 62120 1 0 0 0 0 63 64 1 0 0 0 0 63121 1 0 0 0 0 63122 1 0 0 0 0 64 65 1 0 0 0 0 64123 1 0 0 0 0 64124 1 0 0 0 0 65125 1 0 0 0 0 65126 1 0 0 0 0 66 67 1 0 0 0 0 66 68 2 0 0 0 0 67127 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 M END $$$$ 187_n OpenBabel05251116203D 117121 0 0 0 0 0 0 0 0999 V2000 8.8664 -0.4704 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6921 -1.0984 0.0254 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7377 -0.2228 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6490 0.7052 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0419 -0.1150 2.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 -0.1285 2.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1562 -0.5320 3.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9896 0.1807 3.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7508 0.1010 3.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5058 -0.2935 5.3292 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2230 0.3986 6.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3105 0.0168 7.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1799 -0.6404 8.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5747 0.2028 8.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7745 -0.2838 9.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6777 0.6707 7.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0180 0.4384 7.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3284 0.0772 9.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0291 0.3796 6.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2723 -0.0999 7.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2818 -0.5928 6.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1267 -1.2964 5.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6452 -0.2896 6.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4746 -0.1058 5.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9089 -0.1237 5.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5285 0.7701 5.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6523 0.4396 4.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4686 1.1264 4.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2043 -0.9712 4.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0883 0.8332 2.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0889 1.2358 2.9435 H 0 0 0 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11.7572 0.8626 5.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4146 0.3000 4.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7372 0.9669 3.1795 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9145 0.2186 2.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9490 1.1416 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2722 0.1819 -1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1504 -1.4513 -1.1453 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3677 -2.2319 -2.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0422 -2.4148 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5707 -1.4839 2.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5299 1.5160 5.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4096 2.3199 4.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4395 1.2590 6.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1133 1.2830 5.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6003 1.4923 4.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7471 2.5301 3.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9034 -0.1635 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6605 -1.2222 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3499 0.3882 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6565 -0.1835 2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9721 -0.0428 1.4890 H 0 0 0 0 0 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1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0725 -1.8013 3.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6031 -1.9405 2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6105 -0.8609 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6560 0.3521 -2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0631 0.0958 -3.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9391 -1.3426 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2294 -2.0057 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4075 -2.8826 -0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0277 -0.1288 8.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6089 -1.1432 8.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4582 0.6236 8.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3860 -0.8055 4.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7076 1.9246 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0427 1.7442 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3203 0.0717 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7872 0.8155 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3295 -2.7475 -2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3579 -1.5738 -3.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6382 -3.0314 -2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3407 -3.2475 0.2298 H 0 0 0 0 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0 0 0 0 61116 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 63117 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 M END $$$$ 188_n OpenBabel05251116203D 38 39 0 0 0 0 0 0 0 0999 V2000 0.4674 0.0609 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 -0.6078 1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6338 0.2682 2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 1.3098 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 -0.1669 3.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 -1.1016 3.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 0.8020 4.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3385 -0.3856 4.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 0.5798 4.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 -1.2118 5.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6567 -1.2903 6.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 -0.7133 7.5020 P 0 0 0 0 0 0 0 0 0 0 0 0 5.6011 -0.9879 7.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 -1.7314 8.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 0.7025 7.7973 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2289 -0.9706 3.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 -0.0944 2.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 -0.6728 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 0.9074 2.4373 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4802 0.3530 2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3555 0.6884 3.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8319 1.6081 4.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7331 2.2781 4.3106 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9107 2.0160 3.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 2.6479 3.0859 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4953 1.7561 5.6425 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6004 0.1998 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -0.5822 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 1.0205 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6967 1.6481 4.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9716 -2.2325 5.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 -0.7472 6.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0499 -0.2180 8.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 -1.3079 9.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6886 -0.4603 1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3080 0.1969 3.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9902 2.4026 6.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4675 2.0240 5.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 M END $$$$ 189_n OpenBabel05251116203D 41 43 0 0 0 0 0 0 0 0999 V2000 0.5116 0.0184 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 -0.6943 1.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 0.1569 2.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 1.2014 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 -0.3762 3.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 -1.2573 3.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 0.6277 4.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 -0.7144 4.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 0.1713 4.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 -1.6815 5.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 -1.6708 6.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0056 -1.1345 7.5571 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5947 -1.1764 7.6865 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5509 -2.3543 8.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 0.1760 7.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3081 -1.0594 3.4116 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 -0.0648 2.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5052 -0.4863 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 1.0644 2.7114 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3516 0.9872 2.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0487 1.5596 3.4348 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 2.0423 4.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2129 2.3449 5.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2190 2.1788 6.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 2.6615 6.2734 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 2.5879 5.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 2.3109 4.3485 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 1.9658 3.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 2.7507 6.4184 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 0.2102 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 -0.6084 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 0.9572 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 1.4742 4.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 -2.7007 5.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 -1.3550 6.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0350 -0.3888 7.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -2.1338 9.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7668 0.3953 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 2.7456 7.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 2.3871 6.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 2.3937 7.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 22 28 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 29 40 1 0 0 0 0 29 41 1 0 0 0 0 M END $$$$ 190_n OpenBabel05251116203D 27 27 0 0 0 0 0 0 0 0999 V2000 0.1789 -0.0496 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 0.2526 1.3956 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5858 0.1060 1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -0.8827 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4675 0.1027 3.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 -0.8207 3.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 1.1983 3.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8664 0.1597 4.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 0.1521 5.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 -1.0217 3.7227 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 1.4283 3.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6614 1.2032 3.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6040 2.4009 4.6621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0536 2.0713 2.4938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5697 1.1961 1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 1.8688 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 0.5870 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6262 1.6252 0.2338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8767 -0.0326 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 -1.0476 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 0.6990 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 1.0558 4.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4078 -1.0387 4.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 3.1109 4.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 -0.0198 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 -0.0435 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 2.3400 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ 191_n OpenBabel05251116203D 80 83 0 0 0 0 0 0 0 0999 V2000 0.2385 -0.2597 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4525 0.1875 1.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 0.3044 2.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 -0.6349 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 0.3956 3.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1015 1.1172 4.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 -0.9109 4.2617 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0814 -0.9702 5.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6007 -2.1952 5.8466 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1204 -0.0442 6.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 0.8236 4.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 0.8630 5.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -0.1732 3.8879 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 2.2054 3.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 2.9326 3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 2.7088 4.1668 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4878 3.5649 3.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8263 3.3501 2.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4545 4.1520 1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7068 5.0515 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2674 6.0547 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4458 6.8260 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8906 7.9313 -1.1874 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0868 8.9840 -1.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8827 9.0705 -1.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7649 10.1243 -2.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9840 10.9571 -3.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5597 12.0461 -3.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9234 12.3074 -3.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3741 13.4006 -4.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7515 11.4939 -2.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2463 11.7875 -2.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1266 10.8302 -2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3932 11.0688 -1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1064 10.0483 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1613 12.3065 -2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1329 10.4253 -2.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0127 6.3785 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3532 6.3468 -1.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 5.9666 0.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3635 5.1921 1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8812 4.7077 2.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 5.8482 3.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6224 6.2632 0.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 2.0227 2.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 1.5208 1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2762 1.0573 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 2.6988 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 -0.3578 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7141 -1.2279 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 0.4695 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 -2.8408 5.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 -2.3366 6.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1002 0.2021 4.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3941 2.5995 3.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5287 4.0672 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8789 8.0114 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9171 10.7729 -3.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 12.6975 -4.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2876 13.6116 -4.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3558 12.7867 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6236 11.8228 -3.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7196 9.8605 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1838 10.2307 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9641 9.0380 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7167 10.0794 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2076 12.2417 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7281 13.1954 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1711 12.4387 -3.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7179 9.8410 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 5.5608 4.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 6.7506 3.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7079 6.1087 4.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8613 7.1233 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8217 1.8920 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 0.6183 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 0.3131 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 3.5580 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 3.0384 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 2.4590 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 46 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 16 17 1 0 0 0 0 17 42 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 41 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 37 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 71 1 0 0 0 0 43 72 1 0 0 0 0 43 73 1 0 0 0 0 44 74 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 47 75 1 0 0 0 0 47 76 1 0 0 0 0 47 77 1 0 0 0 0 48 78 1 0 0 0 0 48 79 1 0 0 0 0 48 80 1 0 0 0 0 M END $$$$ 192_n OpenBabel05251116203D 34 35 0 0 0 0 0 0 0 0999 V2000 0.7578 -0.2773 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 -0.8060 0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5389 0.1847 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 1.1550 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -0.1795 2.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 0.2684 3.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.3557 3.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2133 -0.0313 4.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 -0.2993 5.6863 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 -1.4850 5.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4648 -2.7035 5.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 -1.6678 3.7979 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8341 -0.4133 3.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6635 0.2384 3.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9449 -0.6216 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9770 -0.4400 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6828 -1.9750 1.1946 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0118 0.3435 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 1.3683 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 0.1744 -0.5606 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5656 -1.4249 5.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4301 -2.0872 4.8909 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0027 -0.8592 6.6955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -0.0602 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 -1.0271 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 0.6282 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -0.8533 5.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7505 0.8471 5.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9937 -3.6262 5.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -2.8428 5.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4829 -2.5861 7.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 -2.5343 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 -0.8191 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2970 -1.9572 5.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 34 1 0 0 0 0 M END $$$$ 193_n OpenBabel05251116203D 33 33 0 0 0 0 0 0 0 0999 V2000 -0.1437 0.1692 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 0.5964 1.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 0.2830 1.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 -0.7734 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 0.3659 3.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -0.2886 3.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 -1.3395 3.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -0.2488 5.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 -0.5666 5.7638 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 0.4706 3.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8683 0.0513 3.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8471 1.8470 3.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 0.4102 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7893 0.8157 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 -0.9516 1.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 1.1916 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 1.9187 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 2.5626 1.1712 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0300 3.0639 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4569 3.3872 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6352 3.1058 -1.0245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2289 0.1337 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2511 -0.8337 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 0.8793 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 -0.9775 5.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 0.7354 5.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1356 -0.0480 6.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 2.0197 3.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8498 -0.9419 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 2.7368 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7957 4.3023 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0850 2.5509 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 3.4919 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 M END $$$$ 19_n OpenBabel05251116203D 38 39 0 0 0 0 0 0 0 0999 V2000 0.0858 -0.0295 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -0.1123 1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 -0.1287 2.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 -0.1151 3.7291 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 0.3008 4.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 1.3565 4.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2902 0.2246 5.8484 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 0.5156 6.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6154 1.6054 6.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 -0.0702 7.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6707 0.0132 8.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4168 0.0383 10.2426 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8436 -0.1298 10.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 -1.3541 10.6049 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6597 1.1997 10.7883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 0.0777 5.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3790 -0.5999 5.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 1.2648 4.8735 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 -0.4988 4.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5721 -1.5672 4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 -0.3525 2.9612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 -0.0356 4.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 0.0682 5.6239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1834 -0.0681 3.6731 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 -0.0809 2.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3842 -0.0505 1.7854 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 0.0084 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -0.8986 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 0.8790 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 -0.1007 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1405 -1.1062 7.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7081 0.5025 8.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8257 0.1992 11.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 -1.2827 11.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 0.9964 4.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 0.5079 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1107 -0.1244 2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 -0.7310 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 25 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 M END $$$$ 194_n OpenBabel05251116203D 27 27 0 0 0 0 0 0 0 0999 V2000 -0.2278 -0.0780 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 0.3259 1.3545 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 0.1905 1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 -0.7954 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 0.2673 3.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 0.0392 3.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 -0.9436 3.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 -0.0143 5.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -0.3263 5.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8679 1.1163 3.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8955 0.8370 3.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6254 2.3995 3.6008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 1.2168 1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 2.1022 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 0.0650 0.8402 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 1.3395 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 1.3049 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 2.6174 1.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 -0.2380 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2815 -1.0118 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 0.7110 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 -0.7891 5.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 0.9333 5.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 -0.0177 6.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 2.8984 3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 0.2749 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 2.4522 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ 195_n OpenBabel05251116203D 27 27 0 0 0 0 0 0 0 0999 V2000 -0.2278 -0.0780 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 0.3259 1.3545 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 0.1905 1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 -0.7954 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 0.2673 3.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 0.0392 3.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 -0.9436 3.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 -0.0143 5.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -0.3263 5.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8679 1.1163 3.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8955 0.8370 3.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6254 2.3995 3.6008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 1.2168 1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 2.1022 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 0.0650 0.8402 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 1.3395 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 1.3049 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 2.6174 1.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 -0.2380 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2815 -1.0118 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 0.7110 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 -0.7891 5.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 0.9333 5.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 -0.0177 6.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 2.8984 3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 0.2749 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 2.4522 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ 196_n OpenBabel05251116203D 41 42 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 0.0000 1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 0.8728 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 -1.1676 1.2551 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5175 0.0000 3.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 0.0000 3.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5326 0.7492 3.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0301 0.0000 5.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 0.0000 5.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9919 0.8728 5.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1544 -1.1676 5.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 0.0000 7.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6321 0.0000 7.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9605 -1.1676 7.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8252 1.2037 7.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8903 1.2037 8.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3861 2.4155 7.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 1.1562 7.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 0.2490 7.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 2.3599 7.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 2.3157 7.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 1.1126 5.7048 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 1.6916 4.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 -0.0000 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -0.8728 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 0.8728 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 -1.0958 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0615 -1.0958 5.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0601 -1.0958 8.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8534 3.1106 7.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 3.2670 7.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 2.3212 8.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 3.0881 7.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6241 1.3509 5.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0463 -0.8728 3.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 -0.8728 5.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 1.2424 5.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 2.0369 5.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 1.7714 5.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 2.2194 4.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 28 1 0 0 0 0 6 24 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 24 35 1 0 0 0 0 36 6 1 0 0 0 0 37 9 1 0 0 0 0 38 23 1 0 0 0 0 39 23 1 0 0 0 0 40 23 1 0 0 0 0 41 24 1 0 0 0 0 M END $$$$ 197_n OpenBabel05251116203D 19 19 0 0 0 0 0 0 0 0999 V2000 0.0001 -0.0000 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2252 -0.0000 1.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 -0.0000 1.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 0.0000 1.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -0.0000 3.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9862 -0.0000 3.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 -0.0000 5.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -0.0000 6.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 -0.0000 7.5434 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -0.0000 5.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5881 -0.0000 4.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 -0.0000 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 -0.9010 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 0.9010 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8516 -0.0000 3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1853 -0.0000 5.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 0.0000 8.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.0000 6.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4282 -0.0000 3.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ 198_n OpenBabel05251116203D 38 39 0 0 0 0 0 0 0 0999 V2000 0.0970 -0.0004 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 0.0089 1.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 0.0590 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 0.0935 0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 0.0761 3.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6848 0.0838 3.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 0.2821 4.6925 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4927 0.4475 5.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3907 0.0440 4.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0383 0.0468 6.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 -0.8183 6.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 1.2053 6.8274 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5443 -0.0644 5.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0714 -0.1773 6.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9900 1.1418 5.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7154 -1.2960 4.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7062 -1.2885 4.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5745 -2.4407 5.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5522 -1.4394 3.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7820 -2.1344 4.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1128 -2.1913 2.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0318 -2.4346 1.8455 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 -0.1490 3.6486 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9115 -0.1440 2.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9956 -0.0030 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4298 -0.9053 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 0.8991 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8173 -0.8234 3.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 0.9610 3.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2588 1.4450 7.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9150 1.0156 5.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0496 -3.1836 5.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 -3.1663 3.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9008 -1.6345 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4191 -2.8984 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 -0.2972 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2254 0.7500 3.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7879 -0.0436 3.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 24 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 23 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 24 36 1 0 0 0 0 37 23 1 0 0 0 0 38 23 1 0 0 0 0 M END $$$$ 199_n OpenBabel05251116203D 26 26 0 0 0 0 0 0 0 0999 V2000 0.0166 0.0092 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 0.0229 1.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 0.0007 1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 0.0260 1.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 -0.0554 3.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 0.8336 3.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 -1.2691 3.9544 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 -0.0127 3.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 0.0168 5.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6597 0.0434 5.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 0.2203 7.0897 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1769 -0.0440 7.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 0.0750 7.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 0.0314 6.2551 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 -0.8844 6.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0496 0.0040 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 -0.8946 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 0.9054 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 -1.2819 4.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -2.1223 3.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 0.8889 3.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 -0.8687 3.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6258 -0.0411 5.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -0.0028 8.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 0.0085 6.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 0.9382 6.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 25 14 1 0 0 0 0 26 14 1 0 0 0 0 M END $$$$ 200_n OpenBabel05251116203D 69 72 0 0 0 0 0 0 0 0999 V2000 0.2370 -0.0182 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 -0.3164 1.6733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8977 -0.2711 1.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 0.0096 1.1531 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 -0.5729 3.2568 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 -0.4916 3.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 0.4163 3.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 -1.7593 3.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6882 -1.5454 4.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3483 -2.7729 4.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6608 -3.1044 4.4447 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1712 -3.9157 3.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -4.3546 2.5808 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5865 -4.2288 3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2960 -5.2275 2.9667 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4976 -5.1278 3.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6284 -4.0346 4.3284 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9605 -3.4944 4.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4133 -3.3526 3.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9140 -2.2161 5.2329 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1962 -1.9962 5.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7821 -1.3437 5.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0028 -1.2956 7.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2620 -0.8898 7.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2783 0.4451 8.5752 P 0 0 0 0 0 0 0 0 0 0 0 0 16.6707 0.4640 9.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2246 0.1787 9.7421 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0050 1.7123 7.8427 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8794 -3.3638 6.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1651 -3.5817 7.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0710 -3.4180 5.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8637 -4.3736 5.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3056 -4.8442 6.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5334 -5.3911 4.7076 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3472 -3.5606 4.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8238 -2.6806 5.4527 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5215 -2.2828 6.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4466 -2.6743 5.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6518 -2.5169 6.5676 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4790 -3.1236 6.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1942 -4.4744 6.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0061 -0.3724 5.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 -0.8268 5.9258 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 0.2439 6.1597 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8285 0.1648 7.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8531 0.0410 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 -0.8220 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6516 0.9471 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 -0.7887 3.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 -2.0616 2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7706 -2.5859 4.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7484 -0.7694 4.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2715 -1.1449 3.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3302 -5.7827 3.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5380 -1.9703 7.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3288 -0.4358 7.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0360 1.3658 9.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8118 1.0077 10.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9553 -4.1571 4.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9042 -6.0464 5.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8459 -2.0352 7.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0966 -1.3709 6.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1785 -3.0787 7.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0094 -4.3902 7.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0717 -5.1259 6.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3422 -4.9697 6.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8188 0.2459 8.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 -0.7946 7.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 0.9924 7.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 42 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 10 40 2 0 0 0 0 10 11 1 0 0 0 0 11 38 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 35 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 41 66 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 67 1 0 0 0 0 45 68 1 0 0 0 0 45 69 1 0 0 0 0 M END $$$$ 201_n OpenBabel05251116203D 30 29 0 0 0 0 0 0 0 0999 V2000 -0.2960 0.1084 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 0.3133 1.6666 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 0.1010 1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3297 -0.1050 3.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 -0.0883 3.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2691 0.8480 2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5163 -1.2520 2.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7954 -1.5192 2.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 -1.8942 1.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2814 -0.0334 4.8388 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 0.0824 4.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -1.2859 5.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 1.2013 5.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 0.1377 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0814 -0.8562 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1702 0.9162 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 0.9899 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 -0.7638 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9315 -1.0565 3.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 0.6939 3.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 -2.2428 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0316 0.4571 6.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1846 0.7812 4.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.9071 4.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2305 -1.2629 6.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1813 -2.1649 5.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 -1.2851 5.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 1.2821 6.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 1.0832 5.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9459 2.0806 4.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END $$$$ 202_n OpenBabel05251116203D 26 25 0 0 0 0 0 0 0 0999 V2000 -0.1999 0.1353 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 0.4319 1.8335 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6662 0.1410 1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2497 -0.0315 3.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8135 -0.1314 3.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1957 0.8257 3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 -1.2654 2.6627 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9438 -1.2035 2.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1851 -1.3284 1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2107 -0.2136 4.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3496 0.4604 5.1761 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6536 -0.8477 5.7812 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 0.1148 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 -0.8254 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 0.9304 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 0.9350 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 -0.7985 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8134 -0.9159 3.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9557 0.8289 4.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4082 -2.0332 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2761 -1.3354 3.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3476 -0.2653 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9032 -1.9592 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1972 -0.3421 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 -1.8404 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 0.1778 6.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 26 1 0 0 0 0 M END $$$$ 203_n OpenBabel05251116203D 20 19 0 0 0 0 0 0 0 0999 V2000 -0.1213 -0.0071 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 -0.0362 1.7694 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8666 -0.0024 1.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 -0.0184 3.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8645 -0.0627 3.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 -0.9261 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4629 1.1627 2.8295 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3217 -0.2485 4.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 0.2940 5.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7384 -0.8486 5.7549 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -0.0097 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 -0.8907 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3378 0.8960 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2175 0.8999 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2572 -0.8782 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -0.8980 3.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 0.8607 3.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4626 1.1411 3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1103 1.9723 3.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7154 0.0645 6.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 20 1 0 0 0 0 M END $$$$ 20_n OpenBabel05251116203D 37 38 0 0 0 0 0 0 0 0999 V2000 0.0047 0.4326 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 0.3721 1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 -0.1105 2.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2295 -0.0355 3.9053 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 0.3990 4.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 1.4148 4.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 0.4949 5.9679 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6484 0.5935 6.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 1.6547 6.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5877 -0.1578 7.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 0.0248 8.6674 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 0.0155 10.2550 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9648 -0.1421 10.9227 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 -1.3804 10.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 1.1646 10.8234 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 0.0601 5.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3405 -0.6836 5.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4065 1.1489 4.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7396 -0.4752 4.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 -1.5296 4.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 -0.3498 3.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 0.1746 4.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 0.1257 5.8088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 0.3812 3.7851 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 1.0695 2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 2.1540 2.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 0.3969 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 -0.4105 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 1.3670 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 -0.5182 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4377 -1.2304 7.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 0.1984 8.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 0.3163 11.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -1.2652 11.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3444 0.8795 4.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9739 0.4308 3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3789 -0.5498 3.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 25 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 25 26 2 0 0 0 0 M END $$$$ 204_n OpenBabel05251116203D 55 57 0 0 0 0 0 0 0 0999 V2000 -1.8990 2.7945 -2.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 2.6754 -1.6347 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 2.1397 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 2.7695 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 2.1542 2.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4952 3.0193 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 1.0549 2.5262 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 1.3945 3.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3792 0.1080 3.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 1.8135 4.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 1.0249 -2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 0.7616 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 1.5780 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 -0.3826 -0.7359 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 -1.5528 -1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 -1.8200 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 -1.0503 -3.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7664 -1.5898 -3.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 -1.1404 -3.7691 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 0.4250 -2.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 0.4330 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 1.4214 -3.7033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 -2.6894 -1.1779 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 -3.3815 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -2.8143 1.0433 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 -2.4466 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 -2.0038 1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 -1.7694 3.0875 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 -1.6082 1.3152 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 -2.0298 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -2.2710 -1.0065 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 -2.4616 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 3.8342 -2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 2.5391 -3.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 2.1233 -2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 1.0562 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 2.4549 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 3.0777 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 3.7133 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0025 1.5518 2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 1.1551 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 0.3014 -1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 1.0304 -3.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9905 -1.5374 -4.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6303 1.2126 -4.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 -4.0891 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1647 -2.6604 3.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 -2.5511 2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 -2.1471 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -0.4275 3.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2232 -0.7267 4.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 0.0835 2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2935 -0.3142 2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 0.2755 4.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5052 0.4170 3.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 45 1 0 0 0 0 23 32 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 32 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 32 2 0 0 0 0 M END $$$$ 205_n OpenBabel05251116203D 17 16 0 0 0 0 0 0 0 0999 V2000 -0.0633 -0.0356 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 -0.1008 1.8046 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 0.0894 1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 0.0847 3.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8593 0.2597 3.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 0.5597 2.5084 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 0.0518 4.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7905 0.0398 4.8703 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 -0.1000 5.8579 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 -0.0844 -0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 -0.8844 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 0.8989 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 1.0287 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 -0.7334 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 -0.8697 3.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8924 0.9045 3.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0403 -0.1006 5.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 17 1 0 0 0 0 M END $$$$ 206_n OpenBabel05251116203D 35 37 0 0 0 0 0 0 0 0999 V2000 -0.0655 0.0541 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 0.0079 1.7639 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8333 0.2066 1.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 -0.3714 3.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 -1.4027 3.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7593 -0.4195 3.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 -0.6798 4.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 -1.7702 4.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 -0.1052 5.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 0.6737 6.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 -1.1497 6.3341 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 0.4480 4.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 1.5050 4.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 0.3415 5.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4535 -0.1875 5.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9297 -0.0751 6.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2327 0.0922 6.3388 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6242 0.0783 5.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8952 0.1162 4.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0772 0.1413 5.1551 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9792 0.0596 3.0735 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8308 -0.0278 2.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -0.1123 2.8299 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5324 -0.0581 4.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 0.0444 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4234 -0.8269 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 0.9613 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 1.2669 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 -0.3140 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5677 -0.7503 6.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3052 -0.5247 4.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2921 -0.1567 7.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8428 -0.2607 4.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9477 -0.1926 6.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9424 -0.0416 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 31 1 0 0 0 0 15 24 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 18 24 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 M END $$$$ 207_n OpenBabel05251116203D 14 13 0 0 0 0 0 0 0 0999 V2000 -0.0046 0.0412 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 0.1314 1.8267 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 0.1676 1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 0.0586 3.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 -0.0930 4.3793 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9966 0.0964 3.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4355 -0.0275 4.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7556 0.2138 2.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 0.0062 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 -0.8613 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 0.9196 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4679 0.2832 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5558 -0.1388 5.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 0.0042 4.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 14 1 0 0 0 0 M END $$$$ 208_n OpenBabel05251116203D 37 38 0 0 0 0 0 0 0 0999 V2000 0.5550 0.1378 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 -0.6822 1.3864 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 0.5103 2.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 1.5247 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 0.2765 3.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 -0.5777 3.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4867 1.4101 4.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.0443 4.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0192 0.8819 4.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6755 -0.8474 5.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0902 -0.9428 5.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6903 -0.4475 7.0424 P 0 0 0 0 0 0 0 0 0 0 0 0 7.2529 -0.7577 6.9683 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1889 -1.5367 8.0942 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 0.9527 7.4436 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 -0.7657 3.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 0.0379 1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 -0.6034 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8467 0.9494 1.7598 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0309 0.2594 1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1446 0.4578 2.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0717 1.4375 3.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8114 1.3700 4.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 2.3869 3.1266 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8967 2.1175 2.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 2.8233 2.7592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 0.2019 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 -0.4795 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9735 1.1401 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5117 1.2683 5.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 -1.8644 5.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -0.3577 6.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7574 0.0236 6.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4666 -1.3008 8.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9687 -0.5595 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0245 -0.1635 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 3.0535 3.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 25 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 25 26 2 0 0 0 0 M END $$$$ 209_n OpenBabel05251116203D 10 9 0 0 0 0 0 0 0 0999 V2000 0.0466 -0.0000 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0808 0.0000 1.8566 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 -0.0000 2.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 -0.0000 2.5971 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 0.0000 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 -0.8891 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 0.8891 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -0.0000 3.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 0.8891 2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -0.8891 2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 M END $$$$ 210_n OpenBabel05251116203D 20 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.9400 Se 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 0.0000 1.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 0.0000 3.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 -0.0000 3.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 -0.8728 2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4751 1.2003 2.7459 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 0.0000 4.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8791 0.0000 5.1669 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 -1.0081 5.7151 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 -0.0000 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -0.8728 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 0.8728 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 0.8728 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -0.8728 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0764 -0.8728 3.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0764 0.8728 3.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4726 1.1584 2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1144 1.9871 3.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0269 0.0000 6.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 20 1 0 0 0 0 M END $$$$ 211_n OpenBabel05251116203D 21 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.9400 Se 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 0.0000 1.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 1.9398 1.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 2.4378 3.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 3.9777 3.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8269 4.3484 2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2475 4.4621 2.7459 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0474 4.4757 4.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 5.8787 5.1669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 4.1530 5.7151 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 -0.0000 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -0.8728 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 0.8728 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 2.2921 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 2.3106 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 2.0855 3.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8948 2.0670 3.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2163 5.4600 2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0305 4.0932 3.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 6.0266 6.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 21 1 0 0 0 0 M END $$$$ 212_n OpenBabel05251116203D 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 M END $$$$ 213_n OpenBabel05251116203D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.0209 -0.0144 0.1979 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -0.0594 1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 -0.0407 2.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 -0.0189 3.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 -0.0039 4.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2047 0.0133 3.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 0.0099 2.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 0.0014 5.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 0.0015 6.4582 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 0.0002 6.5652 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 -0.1025 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6528 -0.6523 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 -0.0277 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 -0.0070 4.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 0.0329 4.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 0.0363 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 0.0026 7.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 17 1 0 0 0 0 M END $$$$ 21_n OpenBabel05251116203D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0492 0.4553 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2488 0.5109 1.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 -0.0256 2.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 -0.0587 3.8727 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2155 0.1678 4.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 -0.1125 5.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8922 0.6172 3.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 1.2477 2.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 2.3529 2.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1325 0.4193 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3645 -0.4584 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 1.3197 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 -0.4896 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 -0.4476 4.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 -0.2171 3.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 M END $$$$ 214_n OpenBabel05251116203D 30 30 0 0 0 0 0 0 0 0999 V2000 -0.1693 0.0130 0.4194 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 -0.0281 1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1692 0.0298 2.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 0.0525 3.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 0.0355 4.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 0.0862 4.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 0.0738 2.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 -0.1722 6.3858 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 -1.5665 6.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 0.8924 6.7995 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -0.0518 7.1451 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 0.4919 8.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 1.4466 8.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -0.1478 9.3013 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 -0.0291 10.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2133 -0.0283 11.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7892 -0.0332 13.3763 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.2414 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5907 -0.4703 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 0.0417 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 0.0665 4.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 0.1204 4.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 0.1099 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 -0.9396 7.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 -0.9962 8.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 0.8738 10.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 -0.8895 11.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 -0.9116 11.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8196 0.8590 11.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 0.0174 13.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M END $$$$ 215_n OpenBabel05251116203D 20 20 0 0 0 0 0 0 0 0999 V2000 0.0133 -0.0260 0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 -0.0819 1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -0.0442 2.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 0.0347 1.0352 I 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -0.0207 3.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 -0.0218 4.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 0.0416 5.7397 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 -0.0805 3.8781 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -0.0068 4.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0312 -0.0087 6.6692 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 0.0056 3.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 0.0203 4.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 -0.0273 3.8074 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7633 0.0603 5.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 -0.0055 2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0519 0.0590 1.0171 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8548 -0.1511 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7408 -0.5931 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 0.0153 5.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 0.0021 4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 20 1 0 0 0 0 15 16 1 0 0 0 0 M END $$$$ 216_n OpenBabel05251116203D 48 50 0 0 0 0 0 0 0 0999 V2000 1.4910 -0.1796 1.3981 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -0.1163 2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 -0.2142 3.6808 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 -0.1775 4.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -0.0202 4.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 -0.1937 5.4418 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 -0.5160 6.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 -0.8823 7.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 -0.3747 5.9894 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2009 -0.6525 6.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 -1.7161 7.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6651 -0.2937 6.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 -0.4380 8.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 0.2424 8.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 -1.7761 8.3003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9437 -0.1931 9.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -1.1101 9.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 0.9210 10.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 1.1649 10.7279 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6878 0.8154 12.2893 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 -0.7041 12.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 1.0175 13.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 1.6101 12.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 1.5777 14.3236 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2312 0.0064 14.5942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 2.2092 15.2936 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4827 2.1625 14.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0229 2.1838 15.9523 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.5568 2.6043 15.8566 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 3.4647 16.6225 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7901 0.9059 16.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 0.1320 8.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 0.2255 2.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 0.5571 2.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 0.0558 2.0747 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -0.4985 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 -0.5514 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0446 -0.2201 5.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7793 0.7485 6.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1808 -0.9479 5.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 -2.0745 9.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 1.8627 9.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 0.6601 10.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 -0.9846 13.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 -0.1439 15.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0174 2.4772 16.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 3.3404 16.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9341 0.2257 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 35 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 44 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 45 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 48 1 0 0 0 0 M END $$$$ 217_n OpenBabel05251116203D 49 51 0 0 0 0 0 0 0 0999 V2000 1.2843 0.0024 0.9018 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 0.1121 2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 -0.0153 3.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 -0.1692 4.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9142 -0.0859 4.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 -0.9658 5.0543 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 -1.6977 5.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 -2.6406 6.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 -1.0821 5.3666 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 -0.8490 6.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 -1.7699 7.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 -0.7172 6.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 -0.6659 8.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 -1.7090 8.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4794 -0.1663 8.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 -0.2282 10.1859 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8654 -0.7546 10.9237 P 0 0 0 0 0 0 0 0 0 0 0 0 5.7254 -2.3469 10.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1421 -0.2267 10.3622 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6696 -0.5423 12.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8857 -0.9144 13.4928 P 0 0 0 0 0 0 0 0 0 0 0 0 7.1080 -2.4846 13.2003 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1462 -0.1211 13.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3431 -0.9446 15.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4901 -1.3246 16.0652 P 0 0 0 0 0 0 0 0 0 0 0 0 6.7845 -1.4731 17.4877 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3378 0.0115 16.2623 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3059 -2.5135 15.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9122 0.1370 8.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 1.0914 9.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -0.6367 9.6909 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 0.3505 7.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 1.2929 6.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 0.3692 7.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5365 0.4699 3.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6661 0.9532 3.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 0.3258 1.9407 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.5036 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -0.4104 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 -1.2601 5.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 0.8770 8.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 -0.7542 8.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4331 -2.8095 11.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8037 -2.8605 13.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4147 -1.7951 18.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9217 0.2053 15.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 -0.6239 9.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 1.1907 7.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1225 0.5963 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 37 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 43 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 44 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 31 47 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 48 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 49 1 0 0 0 0 M END $$$$ 218_n OpenBabel05251116203D 31 32 0 0 0 0 0 0 0 0999 V2000 -0.0123 -0.2886 0.4139 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -0.2704 1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 -0.1235 2.4086 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0437 -0.0792 3.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 0.0555 4.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 0.0994 5.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 0.0212 6.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 0.0384 8.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 0.1243 8.7943 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2293 0.0826 10.3868 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6645 -1.4410 10.6367 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 1.0519 10.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2085 0.1644 11.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 0.0387 12.6465 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8335 -0.1472 13.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9957 1.4919 13.2305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 -1.0070 13.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.1170 5.9214 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 -0.1625 4.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 -0.3256 3.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 -0.3897 4.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2118 -0.3984 2.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 -0.6323 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9012 -0.3119 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 0.1942 6.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 0.8995 8.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 -0.8763 8.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 -1.6139 11.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 -0.3769 13.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 1.5948 13.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0613 -0.4870 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 22 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 19 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 28 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 31 1 0 0 0 0 M END $$$$ 219_n OpenBabel05251116203D 36 38 0 0 0 0 0 0 0 0999 V2000 -0.3186 -0.5577 0.4478 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 -0.4589 1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 -0.3563 2.0976 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 -0.3458 3.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6782 -0.2309 4.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 -0.3250 5.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0657 -0.4231 5.6752 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -0.4130 4.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8689 -0.4370 4.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 -0.4054 4.7866 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0194 -0.4752 2.6531 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 0.3204 3.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 1.2885 3.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0321 0.4746 4.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2812 0.6442 3.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8879 0.1379 2.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7305 0.9937 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9577 -0.7790 1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9104 -0.7588 0.4082 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3124 -0.7106 -0.3612 P 0 0 0 0 0 0 0 0 0 0 0 0 8.0373 -1.2309 -1.8414 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2005 -1.8810 0.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0292 0.5968 -0.3392 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 -0.4950 2.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 -0.0949 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 -0.3870 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -0.2697 6.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 -0.5557 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1403 -0.4484 5.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8601 1.3001 5.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1130 0.0858 4.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5895 1.6938 3.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8254 -1.8157 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9499 -0.4361 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5865 -0.7634 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1483 -1.6603 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END $$$$ 220_n OpenBabel05251116203D 46 48 0 0 0 0 0 0 0 0999 V2000 -0.3861 -0.5863 0.4465 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 -0.4742 1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2518 -0.3843 2.0548 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -0.3523 3.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6958 -0.2433 4.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 -0.2828 5.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 -0.3663 5.6348 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5402 -0.3849 4.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8576 -0.4020 4.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -0.3481 4.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 -0.4628 2.6674 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9457 0.2819 3.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 1.2716 3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 0.3749 4.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2950 0.5510 3.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8657 0.1037 2.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7053 0.9794 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9746 -0.7871 1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1572 -0.7345 0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7244 -0.6861 -0.2502 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9827 0.8984 -0.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6461 -1.4023 0.6801 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8590 -1.0934 -1.7944 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3491 -1.0923 -2.3966 P 0 0 0 0 0 0 0 0 0 0 0 0 10.7195 0.4759 -2.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3861 -1.9202 -1.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2377 -1.3845 -3.9644 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6025 -1.2725 -4.7852 P 0 0 0 0 0 0 0 0 0 0 0 0 11.2218 -1.4190 -6.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4063 -2.6227 -4.5226 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4020 -0.0500 -4.4702 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 -0.5165 2.4197 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 -0.0932 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3976 -0.4337 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1617 -0.1990 6.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 -0.5431 2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1753 -0.5709 5.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 1.1793 5.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1148 -0.0510 4.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6364 1.5901 3.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8480 -1.8345 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9112 -0.4241 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9064 1.1092 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5826 0.6582 -2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9957 -1.2897 -6.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0377 -2.5572 -3.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 43 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 44 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 M END $$$$ 221_n OpenBabel05251116203D 42 44 0 0 0 0 0 0 0 0999 V2000 -0.4397 -0.6172 0.4888 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 -0.5024 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -0.4605 2.0972 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -0.3828 3.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6528 -0.2792 4.0732 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 -0.2206 5.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -0.2517 5.6724 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 -0.3378 4.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 -0.3449 4.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 -0.2718 4.8442 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 -0.4292 2.7006 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 0.2043 3.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 1.1946 3.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0454 0.2725 4.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2495 0.5123 3.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1000 -0.0553 4.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5819 1.8932 3.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 0.0672 2.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 0.9306 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9957 -0.7464 1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1108 -0.8193 0.2335 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6514 -0.7870 -0.2916 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9366 0.7935 -0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6344 -1.5110 0.5704 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6679 -1.1834 -1.8352 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0376 -1.0517 -2.6378 P 0 0 0 0 0 0 0 0 0 0 0 0 9.7167 -1.3107 -4.1778 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9126 -2.3350 -2.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7954 0.2123 -2.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 -0.6075 2.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -0.0911 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3422 -0.4908 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0965 -0.1037 6.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 -0.4897 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1539 -0.7021 5.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.0430 5.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3548 2.0339 3.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0105 -1.7642 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9042 -0.2317 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8629 0.9921 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4808 -1.1334 -4.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8072 -2.0957 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 40 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 M END $$$$ 222_n OpenBabel05251116203D 47 49 0 0 0 0 0 0 0 0999 V2000 -0.4451 -0.6185 0.4879 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 -0.5044 1.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2102 -0.4663 2.0914 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 -0.3863 3.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 -0.2812 4.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 -0.2165 5.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 -0.2464 5.6662 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 -0.3373 4.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9048 -0.3432 4.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8485 -0.2701 4.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0853 -0.4269 2.7016 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 0.1999 3.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 1.1981 3.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 0.2496 4.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2538 0.4883 3.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1038 -0.0958 3.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5988 1.8661 3.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 0.0742 2.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5861 0.9546 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9570 -0.7379 1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1031 -0.7971 0.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6782 -0.7941 -0.3414 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 0.7870 -0.3257 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5680 -1.5361 0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8532 -1.1620 -1.8971 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3640 -1.1322 -2.4705 P 0 0 0 0 0 0 0 0 0 0 0 0 10.7044 0.4434 -2.4185 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3966 -1.9311 -1.7508 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3205 -1.4127 -4.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7019 -1.2685 -4.8395 P 0 0 0 0 0 0 0 0 0 0 0 0 11.3959 -1.4649 -6.3908 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5486 -2.5821 -4.5288 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 -0.0227 -4.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 -0.5975 2.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -0.0940 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 -0.4910 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 -0.0967 6.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0436 -0.4841 2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1698 -0.7267 4.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 1.0173 5.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3779 2.0100 3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9682 -1.7620 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8642 -0.2312 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8917 0.9873 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5757 0.6451 -2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2020 -1.3957 -6.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3187 -2.4082 -3.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 44 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 45 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 M END $$$$ 223_n OpenBabel05251116203D 33 35 0 0 0 0 0 0 0 0999 V2000 -0.5773 -0.6272 0.5942 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 -0.4969 1.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0331 -0.3958 2.2247 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 -0.2737 3.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 -0.0233 4.1883 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 -0.0150 5.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -0.1753 5.7964 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -0.2958 4.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 -0.3921 4.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0531 -0.3826 4.9539 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 -0.4750 2.8100 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 0.4724 3.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 1.5403 3.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 0.3417 4.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9481 0.5745 3.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1209 1.6590 3.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1514 -0.0808 4.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3066 0.0183 3.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6817 0.0859 2.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2723 -0.7949 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9938 1.1264 1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1809 -0.2253 2.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0059 -1.3070 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6456 0.3049 1.1065 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3942 -0.1061 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 -0.4590 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 0.1517 6.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 -0.5814 2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9594 -1.1354 4.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3549 0.4202 5.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0852 -0.1636 4.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1637 1.3122 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 -0.4051 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 33 1 0 0 0 0 M END $$$$ 22_n OpenBabel05251116203D 40 42 0 0 0 0 0 0 0 0999 V2000 -0.4339 -0.2502 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1124 -0.2601 1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 -0.1639 2.2792 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3155 -0.1437 3.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 0.0272 4.2817 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 -0.0278 5.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 -0.1596 5.8637 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 -0.1984 4.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 -0.2415 4.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 -0.1566 5.0898 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1569 -0.3451 2.8631 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 0.4942 3.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 1.5700 3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8063 0.3128 4.6518 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0242 0.5391 3.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 1.6230 3.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1715 -0.1088 4.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4179 0.0204 4.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7070 0.0218 4.9755 P 0 0 0 0 0 0 0 0 0 0 0 0 10.9733 -0.1536 4.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6685 -1.3714 5.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8421 1.1755 5.9085 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7737 0.0418 2.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3321 -0.8643 2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1487 1.0606 1.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2572 -0.2033 2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0332 -1.2771 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 0.3717 1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5124 -0.2610 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 -1.1210 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 0.6573 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 0.0686 6.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9076 -0.1468 4.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 -0.4936 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9717 -1.1704 4.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 0.3681 5.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7603 0.2764 4.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0863 -1.2949 6.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3357 1.2741 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 -0.3526 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 40 1 0 0 0 0 M END $$$$ 224_n OpenBabel05251116203D 50 52 0 0 0 0 0 0 0 0999 V2000 -0.5332 -0.6378 0.6054 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1804 -0.4961 1.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0814 -0.3903 2.2267 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -0.2571 3.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 -0.0329 4.1829 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 -0.0211 5.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -0.1392 5.7952 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 -0.2572 4.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0413 -0.3512 4.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0018 -0.3181 4.9628 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 -0.4660 2.8208 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 0.4422 3.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 1.5191 3.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 0.2621 4.5148 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0365 0.5396 3.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1608 1.6297 3.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2357 -0.0686 4.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5321 0.1051 3.9055 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7442 -0.0715 4.9789 P 0 0 0 0 0 0 0 0 0 0 0 0 9.6808 1.3488 5.7332 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5036 -1.2064 5.9216 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3664 -0.0677 4.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6890 -0.1275 5.4333 P 0 0 0 0 0 0 0 0 0 0 0 0 12.6207 1.3370 6.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6128 -1.1911 6.4775 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1139 -0.0787 4.7003 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4368 0.0245 5.5932 P 0 0 0 0 0 0 0 0 0 0 0 0 16.6714 0.1656 4.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6954 -1.4280 6.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3945 1.0735 6.6554 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 0.0488 2.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3300 -0.8445 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 1.0786 1.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -0.2299 2.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 -1.3083 2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 0.3402 1.0967 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 -0.0947 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 -0.4815 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9978 0.1122 6.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 -0.5837 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0734 -1.1383 4.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2506 0.3988 5.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2337 1.3838 6.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4864 0.8352 3.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4595 -0.9311 3.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2968 1.4689 6.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5112 0.2628 5.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5077 -1.4662 7.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2651 1.3090 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 -0.3532 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 46 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 33 49 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 50 1 0 0 0 0 M END $$$$ 225_n OpenBabel05251116203D 38 40 0 0 0 0 0 0 0 0999 V2000 -0.5546 -0.6448 0.6046 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 -0.5030 1.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 -0.4039 2.2315 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 -0.2661 3.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4522 -0.0369 4.1849 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 -0.0264 5.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 -0.1405 5.7986 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 -0.2594 4.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -0.3474 4.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 -0.3084 4.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 -0.4634 2.8174 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 0.4334 3.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 1.5122 3.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7568 0.2406 4.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9715 0.5159 3.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1014 1.6055 3.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1396 -0.0916 4.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3927 0.0190 3.9352 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6737 0.0308 4.9012 P 0 0 0 0 0 0 0 0 0 0 0 0 10.9530 -0.1470 3.9686 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6365 -1.3608 5.6827 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7951 1.1883 5.8313 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7252 0.0501 2.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3084 -0.8285 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0642 1.1107 1.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 -0.2409 2.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0204 -1.3203 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.3076 1.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 -0.0899 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 -0.4934 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 0.1025 6.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 -0.5727 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9516 -1.1445 4.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1897 0.4317 5.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7465 0.2410 4.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0914 -1.2945 6.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2598 1.2987 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 -0.3589 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 25 37 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 38 1 0 0 0 0 M END $$$$ 226_n OpenBabel05251116203D 50 52 0 0 0 0 0 0 0 0999 V2000 -0.5196 -0.6167 0.6004 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1463 -0.4799 1.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 -0.3667 2.2068 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 -0.2492 3.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 -0.0015 4.1613 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 -0.0001 5.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 -0.1675 5.7828 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 -0.2824 4.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 -0.3860 4.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 -0.3844 4.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 -0.4679 2.8223 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7722 0.4980 3.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 1.5560 3.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 0.4202 4.5028 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0879 0.5857 3.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3073 1.6601 3.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2166 -0.1162 4.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5421 0.1026 4.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6646 -0.0492 5.1763 P 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 1.4037 5.8549 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3809 -1.1623 6.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1280 -0.0421 4.5019 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3713 -0.1923 5.5222 P 0 0 0 0 0 0 0 0 0 0 0 0 12.2852 1.1980 6.3474 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3119 -1.3720 6.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9198 -0.0706 4.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2808 0.0402 5.7843 P 0 0 0 0 0 0 0 0 0 0 0 0 16.6369 0.1587 4.9459 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4573 -1.4007 6.4459 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1177 1.1237 6.8014 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 0.0458 2.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3835 -0.8585 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1576 1.0344 1.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2959 -0.2238 2.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0879 -1.3003 2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7738 0.3352 1.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 -0.1289 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 -0.4388 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 0.1673 6.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 -0.5819 2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0376 -1.1966 4.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1684 0.2336 5.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2699 1.4731 6.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1253 1.4473 6.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9180 0.8295 3.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0562 -0.9362 3.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4285 0.3253 5.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9575 -1.4170 7.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3129 1.2978 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6825 -0.3984 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 43 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 33 49 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 50 1 0 0 0 0 M END $$$$ 227_n OpenBabel05251116203D 49 51 0 0 0 0 0 0 0 0999 V2000 -0.5247 -0.6377 0.6078 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 -0.4949 1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0937 -0.3892 2.2255 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3124 -0.2553 3.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5145 -0.0326 4.1789 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 -0.0201 5.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -0.1360 5.7941 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 -0.2539 4.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0262 -0.3472 4.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 -0.3122 4.9666 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -0.4637 2.8240 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 0.4405 3.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 1.5175 3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8465 0.2610 4.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0604 0.5337 3.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1903 1.6231 3.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2462 -0.0831 4.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5681 0.0998 3.9789 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7088 -0.0493 5.1354 P 0 0 0 0 0 0 0 0 0 0 0 0 9.6156 1.3976 5.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4361 -1.1655 6.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1714 -0.0188 4.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4199 -0.1251 5.4828 P 0 0 0 0 0 0 0 0 0 0 0 0 12.2878 1.2719 6.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3602 -1.2686 6.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8962 -0.0267 4.6513 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0790 -0.0131 5.8502 P 0 0 0 0 0 0 0 0 0 0 0 0 16.4907 0.1637 5.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2565 -1.4569 6.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8460 1.0400 6.8831 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7767 0.0510 2.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3514 -0.8351 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0991 1.0940 1.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2587 -0.2337 2.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0620 -1.3125 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7193 0.3324 1.0922 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 -0.0996 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 -0.4789 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 0.1119 6.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 -0.5808 2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0828 -1.1551 4.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2224 0.3710 5.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2371 1.4704 6.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1059 1.4730 6.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9928 0.7053 3.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2296 0.2790 5.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6538 -1.4573 7.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 1.3062 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 -0.3634 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 43 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 33 48 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 49 1 0 0 0 0 M END $$$$ 228_n OpenBabel05251116203D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.5380 -0.6454 0.6088 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -0.5012 1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -0.3984 2.2314 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 -0.2594 3.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 -0.0419 4.1822 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 -0.0270 5.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -0.1292 5.7975 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 -0.2474 4.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 -0.3368 4.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 -0.2919 4.9614 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 -0.4638 2.8226 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7214 0.4241 3.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5879 1.5046 3.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8078 0.2212 4.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0199 0.5113 3.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1365 1.6023 3.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1956 -0.0912 4.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 0.0315 3.9922 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6703 -0.0711 5.1224 P 0 0 0 0 0 0 0 0 0 0 0 0 9.6289 1.4014 5.7573 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4594 -1.1393 6.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0899 -0.1003 4.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3864 -0.0144 5.3178 P 0 0 0 0 0 0 0 0 0 0 0 0 13.6630 0.0742 4.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5856 -1.4574 5.9654 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3524 1.0486 6.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7468 0.0498 2.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3253 -0.8275 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0677 1.1123 1.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2287 -0.2389 2.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 -1.3185 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6918 0.3276 1.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 -0.0836 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2693 -0.4975 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9907 0.0950 6.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 -0.5822 2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0119 -1.1481 4.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1932 0.4216 5.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2376 1.4936 6.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4831 0.2378 4.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6639 -1.4135 6.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2484 1.3075 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8011 -0.3418 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 39 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29 42 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 43 1 0 0 0 0 M END $$$$ 229_n OpenBabel05251116203D 53 55 0 0 0 0 0 0 0 0999 V2000 -0.5135 -0.6496 0.6106 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1889 -0.5000 1.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.3885 2.2445 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 -0.2495 3.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 -0.0870 4.1834 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 -0.0393 5.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 -0.0962 5.8007 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 -0.2147 4.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0509 -0.3096 4.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 -0.2497 4.9634 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 -0.4714 2.8282 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 0.3515 3.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 1.4399 3.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 0.1054 4.4406 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 0.4551 3.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 1.5457 3.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2685 -0.1111 4.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5876 0.0366 3.9188 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7251 -0.0813 5.0793 P 0 0 0 0 0 0 0 0 0 0 0 0 9.6606 1.3815 5.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5024 -1.1631 6.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1616 -0.0832 4.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4339 -0.0014 5.3410 P 0 0 0 0 0 0 0 0 0 0 0 0 13.7367 0.0582 4.4246 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5970 -1.4402 6.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3842 1.0736 6.3772 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 0.2450 2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7061 1.2446 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5648 -0.5187 1.3192 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0386 -0.8232 -0.1874 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5392 -2.3363 -0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9602 0.0840 -0.6852 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2642 -0.9442 -1.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8520 -1.3483 -2.6996 P 0 0 0 0 0 0 0 0 0 0 0 0 8.1682 -1.3932 -3.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1040 -0.0910 -3.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 -2.5775 -2.8042 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -0.2221 2.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1326 -1.3157 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 0.3851 1.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 -0.0383 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 -0.5202 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0193 0.0693 6.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1675 -0.6279 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1043 -1.1566 4.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2478 0.4382 5.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2598 1.4662 6.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5470 0.1964 4.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7316 -1.3866 6.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1274 -2.6887 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9868 -1.7262 -4.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2741 -0.3432 -3.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 0.3204 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 47 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 38 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 50 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 35 51 1 0 0 0 0 36 52 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 53 1 0 0 0 0 M END $$$$ 230_n OpenBabel05251116203D 48 50 0 0 0 0 0 0 0 0999 V2000 -0.5108 -0.6078 0.5991 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 -0.4744 1.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -0.3609 2.2006 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 -0.2475 3.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 0.0117 4.1532 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.0083 5.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 -0.1774 5.7793 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 -0.2916 4.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9622 -0.3972 4.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 -0.4057 4.9799 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 -0.4672 2.8248 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 0.5180 3.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5832 1.5699 3.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8756 0.4735 4.4941 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1170 0.5876 3.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3791 1.6542 3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2053 -0.1736 4.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5470 0.0140 4.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6399 -0.0522 5.2502 P 0 0 0 0 0 0 0 0 0 0 0 0 9.5591 1.4492 5.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3296 -1.0845 6.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1145 -0.1257 4.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3153 -0.1778 5.6893 P 0 0 0 0 0 0 0 0 0 0 0 0 12.2176 1.2825 6.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2911 -1.2621 6.7129 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7027 -0.0961 4.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0061 0.0173 5.8147 P 0 0 0 0 0 0 0 0 0 0 0 0 16.2427 0.2748 4.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3093 -1.4495 6.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8809 1.0144 6.9201 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 0.0374 2.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4051 -0.8697 2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1707 1.0128 1.3569 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 -0.2255 2.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 -1.3003 2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 0.3252 1.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 -0.1412 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 -0.4223 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 0.1878 6.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 -0.5782 2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9951 -1.2500 4.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1466 0.1397 5.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1651 1.5951 6.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9621 1.4473 6.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0742 0.4061 5.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8807 -1.6184 7.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3168 1.2933 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6731 -0.4154 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 43 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 44 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 33 47 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 48 1 0 0 0 0 M END $$$$ 231_n OpenBabel05251116203D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.4338 -0.6067 0.6135 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 -0.4459 1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -0.3234 2.3136 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 -0.1677 3.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3923 -0.0187 4.3315 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -0.0079 3.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 0.1080 5.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 0.0461 5.8631 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2387 -0.1283 4.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 -0.2736 4.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1237 -0.2806 4.8921 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 -0.4146 2.7909 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2728 -0.1517 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3716 -0.4139 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 0.2410 6.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 -0.5670 2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 M END $$$$ 232_n OpenBabel05251116203D 36 38 0 0 0 0 0 0 0 0999 V2000 -0.6676 0.0287 0.6534 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 -0.0662 2.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6621 -0.1021 2.5452 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 -0.2207 3.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 -0.3058 4.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5069 -0.4132 6.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8124 -0.3528 6.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 -0.2085 5.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 0.3186 4.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7804 1.3374 5.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4915 0.3178 3.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9277 0.6176 3.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6157 0.1399 3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1345 2.0263 3.8478 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0720 0.1352 5.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2363 0.9794 6.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2331 -0.8540 5.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7596 -0.8920 6.8247 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3516 -0.7553 6.9582 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.7281 -1.2560 8.4222 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9618 -1.9033 6.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9164 0.5822 6.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7790 -0.4292 5.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5437 -0.2364 4.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 -0.1376 2.7085 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 -0.4295 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2081 -0.2550 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 -0.2180 4.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3222 -0.3590 7.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 -0.6798 3.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0553 1.0547 2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0702 2.2058 4.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9284 -1.8685 5.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0351 -0.5384 4.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5018 -0.7859 8.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8669 -1.6886 5.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 25 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 24 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 24 25 1 0 0 0 0 M END $$$$ 233_n OpenBabel05251116203D 35 37 0 0 0 0 0 0 0 0999 V2000 -0.3179 -0.0369 0.3731 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1773 -0.1004 1.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -0.0625 2.2732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 -0.0591 3.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 -0.0964 4.5616 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 -0.1877 4.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2106 -0.2284 4.6324 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 -0.2602 3.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 -0.2619 2.4182 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 -0.1929 2.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 0.2228 5.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 1.2194 6.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 0.2730 6.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8897 0.4819 7.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4557 0.0956 8.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8277 0.9898 8.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 -0.6127 9.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 -0.7627 10.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 -0.6853 11.9114 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -1.2236 12.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 -1.8333 12.3666 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 0.6425 12.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 -0.5974 7.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 -0.3324 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.3785 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 -0.0143 3.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2199 -0.2302 3.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4355 -0.6952 6.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5237 1.0496 5.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 -0.1487 8.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0956 1.5181 8.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9872 -1.5939 9.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1409 0.0222 10.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 -0.8580 13.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7136 -1.6655 13.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END $$$$ 234_n OpenBabel05251116203D 45 47 0 0 0 0 0 0 0 0999 V2000 -0.3540 -0.0551 0.4306 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 -0.1256 1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 -0.0673 2.3025 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 -0.0638 3.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 -0.1006 4.6045 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 -0.2042 4.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1617 -0.2238 4.7148 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1221 -0.3107 3.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6104 -0.3335 2.5134 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 -0.2353 2.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4102 0.2684 6.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 1.2815 6.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8667 0.2887 6.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 0.4834 7.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 0.1361 8.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7241 1.0516 8.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 -0.6754 9.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 -0.7138 10.5051 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 -0.7236 12.0903 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 0.8538 12.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8117 -1.4687 12.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 -1.1148 12.9971 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 -1.1069 14.5905 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 0.4616 14.8865 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6581 -1.9239 15.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 -1.3967 15.3141 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8819 -1.2661 16.9086 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 -1.4470 17.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 -2.5960 17.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 -0.0336 17.4273 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 -0.5081 7.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 -0.3978 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 -0.3229 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -0.0175 3.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 -0.3031 3.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3426 -0.6821 6.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4601 1.0613 5.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4978 -0.1751 8.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0127 1.5085 8.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 -1.7069 9.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1113 -0.1875 10.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9514 1.0429 13.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 0.6510 15.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 -1.3604 18.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -2.4561 17.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 42 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 43 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 M END $$$$ 235_n OpenBabel05251116203D 46 48 0 0 0 0 0 0 0 0999 V2000 -0.3476 -0.0418 0.4044 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 -0.1122 1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -0.0666 2.2813 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 -0.0694 3.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 -0.1169 4.5817 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 -0.2073 4.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1676 -0.2396 4.6915 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1292 -0.2763 3.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 -0.2901 2.4864 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 -0.2142 2.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 0.2095 6.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 1.2186 6.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8598 0.2210 6.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7236 0.4641 7.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4794 -0.1213 8.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9629 1.8426 8.2336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2633 0.0660 8.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 0.9532 8.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2989 -0.7286 9.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 -0.7895 10.5098 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 -0.7869 12.1009 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6666 0.7932 12.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7618 -1.5341 12.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 -1.1513 13.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4904 -1.1308 14.6166 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 0.4442 14.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6221 -1.9358 15.1484 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 -1.4052 15.3649 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -1.2699 16.9584 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 -1.4696 17.4818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -2.5830 17.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2298 -0.0243 17.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 -0.5981 7.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 -0.3598 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 -0.3435 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 -0.0203 3.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1926 -0.2415 3.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 -0.7655 6.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4575 0.9756 5.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8442 2.0013 9.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 -1.7514 9.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0516 -0.2033 10.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 0.9912 13.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 0.6408 15.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4409 -1.3934 18.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 -2.4044 17.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 43 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 44 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 M END $$$$ 236_n OpenBabel05251116203D 32 34 0 0 0 0 0 0 0 0999 V2000 -0.3325 -0.0488 0.1396 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 -0.0792 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 -0.0772 2.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -0.0406 3.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2564 -0.0089 4.3068 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 -0.0762 3.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 -0.0624 4.4235 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1484 -0.0996 3.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6496 -0.1522 2.2419 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 -0.1120 2.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 0.3256 5.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 1.3735 5.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 0.2874 6.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6901 0.5578 7.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 1.6460 7.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8969 -0.0529 8.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7416 0.0010 9.7469 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3021 0.1336 8.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 -0.5054 9.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 1.3312 8.4421 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 -0.5180 6.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 -1.5657 6.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 -0.4874 7.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2515 -0.3150 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 -0.4475 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 -0.0303 3.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2033 -0.0493 3.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0869 -1.0860 8.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7866 0.5309 8.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6265 -0.0995 10.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7751 1.0555 8.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 0.4441 7.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 32 1 0 0 0 0 M END $$$$ 237_n OpenBabel05251116203D 61 64 0 0 0 0 0 0 0 0999 V2000 -0.3905 -0.0742 0.2083 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -0.1157 1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 -0.1242 2.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 -0.1089 3.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -0.0899 4.3748 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9879 -0.0912 3.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1924 0.0106 4.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 -0.0678 3.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6783 -0.1593 2.3259 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -0.1319 2.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 0.4693 5.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1701 1.5457 5.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7538 0.2800 6.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 0.5443 7.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8409 1.6328 7.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0028 -0.0891 8.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1244 0.0960 9.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6463 -0.0652 10.3472 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 1.3540 9.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3707 -1.2010 9.6992 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7049 -0.0359 12.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3887 -0.1157 12.7931 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.0588 1.2514 12.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2196 -1.2900 12.3938 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3853 0.1440 14.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6502 -0.0478 15.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6842 0.4234 16.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2636 1.4349 16.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0536 0.4903 16.9544 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0675 0.2414 18.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7122 -0.6253 18.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5999 1.3601 19.0535 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6233 -0.0378 18.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5602 -0.7609 19.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9918 1.1855 19.2495 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9867 -0.4958 17.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2416 -1.5465 17.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5755 -0.3524 17.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 0.0712 8.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 -0.8058 8.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 1.1275 8.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 -0.2305 6.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 -1.3110 6.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 0.3077 7.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 -0.3596 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 -0.3990 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2195 -0.1046 3.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 -0.0166 3.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0362 -1.1619 8.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8801 0.3526 7.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2392 1.4031 10.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2234 0.8767 12.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1423 -0.8881 12.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0227 1.2773 12.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9383 -1.1032 14.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4108 0.5160 14.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8258 1.9308 19.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2469 0.9141 19.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3966 0.5889 17.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 1.2866 8.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 -0.4422 7.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 54 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 36 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 35 58 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 59 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 41 60 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 61 1 0 0 0 0 M END $$$$ 238_n OpenBabel05251116203D 49 51 0 0 0 0 0 0 0 0999 V2000 -0.3654 -0.0548 0.1746 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2263 -0.0823 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0325 -0.0801 2.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -0.0374 3.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 0.0055 4.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9857 -0.0607 3.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 -0.0373 4.4799 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 -0.0893 3.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6748 -0.1506 2.2957 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 -0.1085 2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3371 0.3522 5.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0064 1.3983 5.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7375 0.3183 6.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7292 0.5618 7.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 1.6486 7.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9687 -0.0584 8.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0869 0.1003 9.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6202 -0.0771 10.3592 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.2500 1.3399 9.9276 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3193 -1.2160 9.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7554 -0.0604 12.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4894 -0.1273 12.6954 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.0454 1.3312 12.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3460 -1.1998 12.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5805 -0.0747 14.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0271 0.0247 14.9794 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.8092 0.1410 16.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6798 -1.4267 14.8744 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9144 1.0774 14.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 0.1246 8.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3347 -0.5350 9.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6042 1.3228 8.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 -0.5028 6.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0025 -1.5453 6.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2663 -0.5059 7.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -0.3277 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 -0.4338 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2193 -0.0314 3.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2241 -0.0449 3.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0533 -1.1227 8.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8356 0.4316 7.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2238 1.3778 10.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2967 0.8499 12.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2209 -0.9172 12.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9964 1.4581 12.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6584 0.2302 17.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4846 -1.4250 14.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 1.0562 8.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0462 0.4063 7.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 45 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 32 48 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 49 1 0 0 0 0 M END $$$$ 239_n OpenBabel05251116203D 52 55 0 0 0 0 0 0 0 0999 V2000 -0.3691 -0.0472 0.2234 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 -0.1000 1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 -0.1096 2.1092 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 -0.1127 3.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 -0.1233 4.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0196 -0.1171 3.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 -0.0326 4.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1996 -0.0788 3.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 -0.1461 2.3174 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 -0.1279 2.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 0.4121 5.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 1.4996 5.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7929 0.1524 6.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7742 0.4876 7.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8283 1.5830 7.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0201 -0.0546 8.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0540 0.0918 9.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5186 -0.1626 10.6187 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.2535 1.2229 10.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2261 -1.3056 9.9625 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5378 -0.1474 12.3079 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7773 -0.1252 12.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8061 -0.3555 12.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8943 0.3562 14.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5660 1.4025 14.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3184 0.2233 14.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1553 0.3566 16.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6806 0.0535 16.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1284 -0.4286 15.3702 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 0.0400 8.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 -0.8495 8.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 1.1015 9.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 -0.2279 6.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 -1.3057 6.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 0.3825 7.1516 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 -0.3116 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 -0.3992 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 -0.0960 3.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2574 -0.0215 3.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1697 -1.1104 8.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8839 0.4837 8.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1840 1.0267 10.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 0.0924 12.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7388 -0.7664 14.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0023 0.9720 14.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8178 -0.3372 16.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4053 1.3724 16.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5499 -0.6803 17.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1601 0.9693 16.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4127 -1.4093 15.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 1.2946 8.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3693 -0.3359 7.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 32 51 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 52 1 0 0 0 0 M END $$$$ 2_n OpenBabel05251116203D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0481 -0.0522 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 -0.0082 1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 0.0063 2.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 1.1308 1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 1.0867 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 1.0724 -0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 -0.0184 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 -0.9705 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5108 -0.8891 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 0.8858 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 1.0970 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5743 2.0492 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 1.9673 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 0.1924 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 M END $$$$ 240_n OpenBabel05251116203D 65 67 0 0 0 0 0 0 0 0999 V2000 1.1594 3.5540 -3.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 3.4400 -3.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 4.4554 -2.2681 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 4.4624 -1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0684 3.4773 -1.0394 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 2.2867 -1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 1.0095 -1.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6233 0.4034 -1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 1.3636 -2.1754 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 2.1830 -2.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9345 0.6266 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 0.7145 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -0.7962 0.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 -0.9786 1.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 -1.0959 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 -2.3018 2.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 -2.5176 2.8083 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -3.9349 2.4048 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 -4.7459 3.7337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -4.9683 1.8783 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 -3.4121 1.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 -2.5847 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -1.7275 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 -2.1155 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 -2.3147 -2.0131 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7994 -2.4175 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6227 -1.7614 -2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4717 -3.2747 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 -0.0735 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 1.6295 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4763 2.9611 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 4.0144 -1.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 3.0420 0.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 0.3628 2.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 0.4893 3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 0.3848 2.9687 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 1.3973 1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6511 1.6517 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 2.6037 1.7511 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2807 4.1403 -4.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 2.6155 -3.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 4.9569 -2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3934 -0.6423 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 -2.5132 3.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2722 -3.0476 1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 -1.9025 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -3.2829 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 -0.1043 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 -0.1086 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 1.9288 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2747 1.8695 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 1.2542 3.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 3.2005 2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 -5.2012 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 -4.3671 3.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5803 -5.4779 4.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 -4.8836 4.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 -5.2982 3.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 -3.8150 4.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 3.2819 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 3.8495 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 4.4895 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7721 4.2240 -2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 4.4919 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 4.8396 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 36 52 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 53 1 0 0 0 0 M END $$$$ 241_n OpenBabel05251116203D 37 39 0 0 0 0 0 0 0 0999 V2000 -0.4153 -0.1079 0.1612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2294 -0.1133 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -0.0844 2.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2257 -0.0156 3.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 0.0475 4.3131 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9434 -0.0387 3.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1368 0.0056 4.4818 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1318 -0.1106 3.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 -0.2097 2.3174 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -0.1355 2.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 0.4225 5.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8347 1.4211 5.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6964 0.5517 6.1963 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7599 0.6482 7.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8849 1.7103 7.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9704 -0.1153 8.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0393 0.0011 9.5935 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4922 0.0145 10.2656 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.2482 -0.1437 11.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1560 -1.3831 9.8769 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3670 1.1683 9.9328 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 0.1466 8.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4787 -0.5100 9.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 1.2823 8.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 -0.5085 6.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 -1.5264 6.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 -0.5699 7.1493 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 -0.4327 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 -0.4114 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2605 -0.0059 3.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1835 -0.0814 3.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9169 -1.1774 7.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8825 0.2817 7.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9489 0.2912 12.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1259 -1.3082 9.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9807 0.9717 9.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0457 0.3465 7.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 36 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 37 1 0 0 0 0 M END $$$$ 242_n OpenBabel05251116203D 60 63 0 0 0 0 0 0 0 0999 V2000 -2.8045 4.9244 0.4738 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 3.9228 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8280 3.1520 -0.7492 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7048 2.1171 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 1.4904 -1.8837 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 2.2791 -1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 2.1869 -1.9096 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1707 3.4920 -2.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 4.1731 -1.2524 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 3.5707 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 1.5855 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 1.7655 -2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 0.0450 -1.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 -0.3031 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 0.1333 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -2.1357 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 -2.7293 -0.3476 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 -2.1262 -1.7928 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 -1.1032 -1.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 -3.1560 -2.7491 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 -1.6517 -1.8729 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -1.3331 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 -1.1561 -2.1625 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9818 -1.3756 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 -2.1840 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 -0.0868 0.7000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6959 0.0235 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 0.8542 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -0.1729 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 -1.5354 2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 -1.7149 2.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 -2.2339 4.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1997 -2.7957 4.2875 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 -3.5106 4.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -2.3335 3.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 -1.4933 2.4989 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7565 0.5592 0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 1.0232 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 -0.4941 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 1.7122 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4126 2.6908 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2635 0.9191 -1.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 5.6030 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 5.3276 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6437 1.7348 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 3.7852 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 -2.7236 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -2.6817 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 -0.6351 2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 -2.4095 2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7965 -2.4469 4.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 -2.7139 3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 -0.4711 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 1.8442 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6435 -1.0184 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -2.0263 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5277 -0.9063 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 -1.4079 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3181 -0.6103 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 -0.3321 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 36 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 51 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 35 52 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 39 53 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 54 1 0 0 0 0 M END $$$$ 243_n OpenBabel05251116203D 50 52 0 0 0 0 0 0 0 0999 V2000 0.3622 0.7867 0.3779 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3097 -0.5136 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 0.2765 -0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 -0.5373 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 0.3733 0.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 0.2640 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3994 0.0636 -0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 0.2534 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 -0.2149 0.5074 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 -0.5116 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 0.1432 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 -0.0987 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2285 -0.2801 -0.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 -0.2467 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 -0.2865 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1645 -0.5238 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3165 0.4637 -0.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 -0.7933 -0.6826 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 0.6477 0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -0.0281 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 0.4077 -0.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 -0.4986 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 -0.0667 0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 -0.1231 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 0.6337 0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 -0.1012 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 -0.1012 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 -0.1012 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -0.1081 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 0.0575 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 0.0803 0.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 0.1278 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 0.1099 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 0.3528 0.3624 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 0.0629 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 0.0629 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -0.5660 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 0.1126 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 0.4364 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 0.4364 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4263 -0.3392 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4263 -0.3392 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2791 0.1648 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1672 0.1867 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -0.2175 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 31 43 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 44 1 0 0 0 0 M END $$$$ 24_n OpenBabel05251116203D 47 48 0 0 0 0 0 0 0 0999 V2000 0.8369 -0.1424 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -0.0625 1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 -0.6216 2.4858 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 -0.5309 3.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 0.0748 4.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 0.0179 5.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 -0.0682 6.0896 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1438 -0.0668 7.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 0.1944 8.0772 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4249 -0.0171 6.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9572 0.0249 6.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4274 -0.1392 5.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7921 0.0132 4.6871 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9312 -0.0169 3.0611 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.5296 1.4961 2.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9976 -0.9943 2.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4697 -0.1108 2.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7744 -0.0479 1.1202 P 0 0 0 0 0 0 0 0 0 0 0 0 -11.3481 0.0947 0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4889 -1.5105 0.5619 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9854 1.0007 0.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3994 -0.2771 5.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5792 -0.7846 4.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7587 3.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 1.7029 3.5719 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 0.6530 1.9154 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 -0.1426 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 -1.0570 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 0.7187 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6177 -0.9589 4.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 0.8914 6.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1359 -0.8573 6.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 -0.1991 8.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3215 0.9730 6.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3783 -0.7716 7.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1587 -1.1533 4.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8787 0.5952 4.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5497 1.6431 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6200 0.4172 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1683 -1.5132 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2189 -1.6712 4.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 -1.1126 3.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0316 -0.0230 3.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2894 1.9979 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 2.5335 3.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9466 -0.9583 5.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 0.8364 5.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 26 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 22 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 22 2 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 38 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 46 7 1 0 0 0 0 47 7 1 0 0 0 0 M END $$$$ 244_n OpenBabel05251116203D 49 51 0 0 0 0 0 0 0 0999 V2000 -0.4183 -0.0857 0.2107 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 -0.0991 1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 -0.0823 2.0649 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 -0.0224 3.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 0.0401 4.3717 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9786 -0.0378 3.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 -0.0007 4.5362 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1655 -0.0924 3.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 -0.1784 2.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 -0.1190 2.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3266 0.4028 5.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 1.4204 5.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7289 0.4699 6.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7455 0.6264 7.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8514 1.7004 7.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9644 -0.0905 8.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1727 0.0969 9.7838 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7380 -0.0610 10.2014 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.3047 1.3847 9.8053 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4210 -1.1826 9.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8922 -0.0471 11.8073 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4029 -0.1835 12.3790 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.0647 1.2109 11.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1718 -1.3518 11.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4264 -0.0615 14.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1233 0.0434 14.7569 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.0941 0.1294 16.3535 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7868 -1.3922 14.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9179 1.1377 14.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3768 0.1413 8.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4081 -0.5183 9.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 1.2943 8.6136 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 -0.4986 7.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0908 -1.5301 6.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 -0.5171 7.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 -0.3975 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 -0.3989 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2282 -0.0205 3.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2188 -0.0581 3.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9180 -1.1665 8.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8453 0.2872 7.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2590 1.4500 10.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9114 1.4386 12.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8966 0.8404 14.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9358 -0.9257 14.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9696 0.2815 16.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7636 -1.4041 14.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 0.9551 9.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 0.3963 7.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 32 48 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 49 1 0 0 0 0 M END $$$$ 245_n OpenBabel05251116203D 54 56 0 0 0 0 0 0 0 0999 V2000 -0.3880 -0.0687 0.2099 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 -0.0901 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -0.0807 2.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 -0.0292 3.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 0.0240 4.3794 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9886 -0.0496 3.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 -0.0224 4.5243 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1729 -0.0908 3.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6811 -0.1626 2.3422 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 -0.1131 2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 0.3719 5.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9782 1.4049 5.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7475 0.3846 6.3201 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7397 0.5971 7.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 1.6805 7.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9707 -0.0578 8.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1426 0.1277 9.8585 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7036 -0.0530 10.3085 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.2951 1.3781 9.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3683 -1.1864 9.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8783 -0.0067 11.9253 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4082 -0.1795 12.4541 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.0800 1.1943 11.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1107 -1.3714 11.9011 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5899 -0.0586 14.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3611 -0.1232 14.6993 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.8654 1.3359 14.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1974 -1.1880 14.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5631 -0.0309 16.2863 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0631 0.0465 16.8527 P 0 0 0 0 0 0 0 0 0 0 0 0 -11.9739 0.1873 18.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6813 -1.4168 16.7147 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9125 1.0813 16.2004 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 0.1260 8.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 -0.5380 9.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5868 1.2919 8.6093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 -0.5004 7.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 -1.5445 6.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 -0.4710 7.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -0.3581 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4305 -0.4127 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2191 -0.0252 3.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 -0.0506 3.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9929 -1.1319 8.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8447 0.3741 7.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2600 1.4064 10.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9360 1.4177 12.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1610 0.8773 14.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0726 -0.8914 14.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8295 1.4702 14.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8595 0.2614 18.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4172 -1.4483 16.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 0.9598 8.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 0.4280 6.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 46 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 50 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 36 53 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 54 1 0 0 0 0 M END $$$$ 246_n OpenBabel05251116203D 48 50 0 0 0 0 0 0 0 0999 V2000 -0.4431 -0.0981 0.2179 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2674 -0.1039 1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 -0.0814 2.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 -0.0140 3.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2573 0.0525 4.3738 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 -0.0299 3.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 0.0101 4.5508 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1717 -0.0941 3.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6966 -0.1866 2.3813 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 -0.1212 2.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3232 0.4166 5.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8927 1.4254 5.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7269 0.5133 6.3128 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7605 0.6338 7.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8809 1.7009 7.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9745 -0.1191 8.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2063 0.0696 9.7472 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7775 -0.0441 10.1555 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.2938 1.4210 9.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4931 -1.1379 9.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9055 -0.0357 11.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3920 -0.1251 12.3636 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.0002 1.2816 11.8795 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2114 -1.2608 11.8404 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3780 -0.0461 14.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0016 -0.0289 14.5055 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.0622 0.2126 16.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6198 -1.4866 14.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8020 0.9904 13.7646 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 0.1457 8.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 -0.5095 9.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5925 1.2944 8.6191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7608 -0.5013 7.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 -1.5247 6.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3469 -0.5490 7.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 -0.4180 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3783 -0.4052 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -0.0093 3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -0.0641 3.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 -1.1942 8.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8557 0.2265 7.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2506 1.5219 9.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8584 1.4742 12.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8112 0.6715 14.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9675 0.3496 16.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5903 -1.5048 14.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 0.9641 9.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0207 0.3705 7.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 32 47 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 48 1 0 0 0 0 M END $$$$ 247_n OpenBabel05251116203D 59 62 0 0 0 0 0 0 0 0999 V2000 -0.4295 -0.0974 0.2393 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 -0.1315 1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 -0.1398 2.0923 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -0.1106 3.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -0.0653 4.4013 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 -0.0698 3.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 0.0462 4.5507 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1789 -0.0578 3.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6932 -0.1690 2.3781 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 -0.1356 2.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 0.5076 5.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 1.5786 5.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 0.3518 6.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7785 0.5530 7.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 1.6328 7.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0050 -0.1437 8.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2041 0.0487 9.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7672 -0.0261 10.2339 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.2582 1.4474 9.8269 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5317 -1.0966 9.5315 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8934 -0.0007 11.8385 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3879 -0.1390 12.4230 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.1012 1.1824 11.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1527 -1.3594 12.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4115 0.1719 14.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6961 -0.0509 14.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8397 0.4453 16.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3890 1.4414 16.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2458 0.5686 16.3839 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4240 0.2542 17.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0754 -0.6245 17.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0471 1.3359 18.4412 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0412 -0.0347 18.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0737 -0.7595 19.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4578 1.1839 18.8788 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2739 -0.4901 17.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5159 -1.5375 16.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8740 -0.3573 17.3229 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4204 0.0699 8.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 -0.8120 8.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7955 1.1176 9.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 -0.2225 7.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 -1.3006 6.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 0.2963 7.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3398 -0.3981 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 -0.3776 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -0.1199 3.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2329 -0.0114 3.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9625 -1.2207 8.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8843 0.2312 7.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2133 1.5605 10.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0733 1.1098 11.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9390 -1.1185 14.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4505 0.4678 14.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3070 1.9288 18.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7922 0.9059 19.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7018 0.5944 17.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 1.2761 8.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -0.4627 7.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 51 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 36 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 35 56 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 57 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 41 58 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 59 1 0 0 0 0 M END $$$$ 248_n OpenBabel05251116203D 42 44 0 0 0 0 0 0 0 0999 V2000 -0.3984 -0.0712 0.1821 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2362 -0.0946 1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0278 -0.0836 2.0419 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -0.0336 3.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2639 0.0188 4.3427 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 -0.0521 3.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 -0.0156 4.4991 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 -0.0949 3.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 -0.1739 2.3234 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 -0.1198 2.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3163 0.3860 5.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 1.4154 5.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7221 0.4175 6.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7484 0.5851 7.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 1.6608 7.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9855 -0.1173 8.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1716 0.0126 9.7098 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7259 -0.0633 10.1734 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.2358 1.4179 9.8396 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5347 -1.1189 9.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7787 -0.1060 11.7662 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2187 -0.0206 12.4528 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.0053 0.0918 14.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8689 -1.4719 12.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1215 1.0292 11.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 0.1299 8.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3855 -0.5234 9.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 1.3110 8.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 -0.5038 6.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 -1.5366 6.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -0.5304 7.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 -0.3715 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 -0.4041 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 -0.0302 3.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2108 -0.0560 3.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9891 -1.1826 8.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8552 0.3232 7.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1983 1.5237 10.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8407 0.2680 14.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7331 -1.4477 11.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 1.0220 9.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 0.3832 7.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 38 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 28 41 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 42 1 0 0 0 0 M END $$$$ 249_n OpenBabel05251116203D 46 48 0 0 0 0 0 0 0 0999 V2000 -0.4735 -0.1447 0.3025 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 -0.1530 1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.1488 2.1444 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -0.0851 3.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 -0.0016 4.4567 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0021 -0.0269 3.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1939 0.1097 4.6205 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 -0.0514 3.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 -0.1948 2.4618 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 -0.1410 2.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 0.6140 5.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1206 1.6830 5.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7593 0.4800 6.3579 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 0.5944 7.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 1.6625 8.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0271 -0.2103 8.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3111 0.0025 9.7048 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8964 -0.0282 10.0428 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.3033 1.4933 9.7319 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6741 -1.0273 9.2492 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0575 -0.1300 11.6358 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5624 -0.1689 12.1859 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.1101 1.2866 11.7706 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4639 -1.2638 11.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5097 -0.0752 13.7829 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9406 0.0234 14.4933 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.6716 0.3211 16.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5482 -1.4611 14.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8686 1.0062 13.8325 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 0.1028 8.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6067 -0.0985 7.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 -1.1683 6.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3198 0.4668 7.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 -0.4701 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 -0.4050 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2037 -0.0989 3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2424 -0.0209 3.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8527 -1.2888 8.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9081 0.0550 7.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2497 1.6691 9.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0126 1.4574 12.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5048 0.4643 16.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9437 -1.7171 13.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5811 -0.8385 8.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0537 0.8423 9.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -0.2114 7.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 40 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 30 31 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 46 1 0 0 0 0 M END $$$$ 250_n OpenBabel05251116203D 47 49 0 0 0 0 0 0 0 0999 V2000 -0.3852 -0.0585 0.1877 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 -0.0857 1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0196 -0.0816 2.0588 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 -0.0368 3.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 0.0096 4.3521 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 -0.0576 3.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 -0.0302 4.5022 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 -0.0890 3.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 -0.1556 2.3194 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3174 -0.1111 2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3379 0.3617 5.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 1.4061 5.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7377 0.3370 6.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7258 0.5644 7.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8254 1.6489 7.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9625 -0.0828 8.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1521 0.0662 9.8419 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7306 -0.0738 10.2476 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.2560 1.3892 9.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4243 -1.1647 9.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9413 -0.0844 11.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4912 -0.1705 12.3137 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.0454 1.2774 11.8636 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3167 -1.2660 11.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5793 -0.0704 13.9134 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0611 0.0244 14.5125 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.9617 0.1804 16.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7043 -1.4271 14.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9196 1.0622 13.8552 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 0.1284 8.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 -0.5279 9.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 1.3284 8.5621 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -0.5004 6.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 -1.5396 6.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 -0.5170 7.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2983 -0.3400 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4316 -0.4210 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 -0.0319 3.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2309 -0.0460 3.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0155 -1.1491 8.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8232 0.3854 7.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2194 1.4816 9.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9747 1.4272 12.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8423 0.2597 16.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4813 -1.4478 13.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 1.0678 9.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 0.3843 7.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 43 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 32 46 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 47 1 0 0 0 0 M END $$$$ 251_n OpenBabel05251116203D 57 59 0 0 0 0 0 0 0 0999 V2000 -0.4836 -0.1207 0.2816 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -0.1126 1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 -0.0787 2.1209 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 0.0026 3.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2345 0.0773 4.4377 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0101 -0.0160 3.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 0.0251 4.6238 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 -0.0937 3.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 -0.1967 2.4573 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3557 -0.1243 2.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3565 0.4340 6.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8922 1.4281 6.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7502 0.5644 6.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 0.6741 7.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8603 1.7407 8.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9486 -0.0965 8.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1661 0.1149 9.8928 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7396 -0.0032 10.2977 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.2403 1.4671 9.8905 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4261 -1.0778 9.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9600 -0.0186 11.9106 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5292 -0.1871 12.2996 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.0962 1.2402 11.8028 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2023 -1.3331 11.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8110 -0.1005 13.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4058 -0.2331 14.2220 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.9109 1.1975 13.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1124 -1.3697 13.5707 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7363 -0.0931 15.7949 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3259 -0.1424 16.1220 P 0 0 0 0 0 0 0 0 0 0 0 0 -12.7939 1.2962 15.5532 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1462 -1.2366 15.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5692 0.0220 17.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1198 0.0914 18.1060 P 0 0 0 0 0 0 0 0 0 0 0 0 -14.1812 0.3710 19.6733 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6820 -1.3981 18.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9174 1.0502 17.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 0.1443 8.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 -0.5283 9.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5619 1.2470 8.7297 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7894 -0.4904 7.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1446 -1.5239 6.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -0.4652 7.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 -0.4550 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 -0.3991 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 0.0121 3.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2510 -0.0667 3.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8185 -1.1738 8.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8494 0.1950 7.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2118 1.5448 9.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0174 1.3908 12.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8234 1.4083 13.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7505 1.4629 15.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1024 0.4359 19.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0625 -1.6110 17.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8106 0.8372 9.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0768 0.3978 6.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 50 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 51 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 52 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 53 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 35 54 1 0 0 0 0 36 55 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 40 56 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 57 1 0 0 0 0 M END $$$$ 252_n OpenBabel05251116203D 41 43 0 0 0 0 0 0 0 0999 V2000 -0.4286 -0.1066 0.1836 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 -0.1094 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 -0.0859 2.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2094 -0.0146 3.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 0.0575 4.3368 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 -0.0265 3.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 0.0160 4.5126 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 -0.0980 3.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 -0.1946 2.3462 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 -0.1247 2.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 0.4260 5.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 1.4284 5.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7083 0.5445 6.2451 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7706 0.6344 7.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9105 1.6938 7.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9801 -0.1459 8.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1420 0.0070 9.6388 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6716 -0.0155 10.1784 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.1444 1.4695 9.7911 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4936 -1.0919 9.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5352 0.0029 11.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0346 -0.1048 12.3343 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8756 0.2960 13.8869 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4595 -1.4855 12.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8505 0.9319 11.7404 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 0.1511 8.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 -0.4979 9.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 1.2981 8.5774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 -0.5024 6.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 -1.5196 6.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 -0.5769 7.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 -0.4268 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 -0.4042 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 -0.0130 3.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1998 -0.0715 3.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8923 -1.2143 8.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8787 0.2116 7.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0950 1.6145 9.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6651 -0.0406 14.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 0.9807 9.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 0.3312 7.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 38 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 2 0 0 0 0 23 39 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 28 40 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 41 1 0 0 0 0 M END $$$$ 253_n OpenBabel05251116203D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.2207 -0.0264 0.1752 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -0.0135 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 -0.0561 2.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 -0.0416 3.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 -0.0096 4.3938 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1062 0.0104 3.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3565 0.0264 4.2871 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 0.0279 5.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 0.0233 3.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6628 0.0136 2.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 0.0107 2.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 -0.3102 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 -0.4486 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 -0.0610 3.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 0.0261 3.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 M END $$$$ 25_n OpenBabel05251116203D 29 29 0 0 0 0 0 0 0 0999 V2000 0.1213 0.0117 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 0.0109 1.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 -0.0317 2.3239 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0199 -0.0293 3.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -0.0139 4.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0198 -0.0067 5.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 0.0653 6.6181 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 0.0126 8.2073 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 0.1669 8.7166 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 1.3949 8.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4373 -1.1709 8.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 0.0018 3.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 0.0026 4.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9023 -0.1796 3.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 0.0521 2.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 0.1578 1.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8348 -0.0044 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 -0.8741 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6699 0.9050 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9817 -0.0389 4.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5925 0.8605 6.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 -0.9190 6.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 -0.3115 9.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1087 1.3548 9.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 0.9571 4.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7571 -0.8214 5.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7306 0.0160 4.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9711 -1.1816 3.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 0.2357 2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 15 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 16 29 1 0 0 0 0 M END $$$$ 254_n OpenBabel05251116203D 54 57 0 0 0 0 0 0 0 0999 V2000 0.0926 -0.6319 1.1392 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -0.6493 2.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9823 -1.0382 3.2412 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 -1.0629 4.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 -1.3117 5.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 -0.8126 5.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5326 -0.3474 4.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 -0.2346 2.9577 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 0.0259 4.6867 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 -0.3152 5.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3671 -1.2019 6.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6825 -2.2387 6.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 -0.8881 8.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -1.5535 8.7378 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 -1.4178 7.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 -1.0605 6.4953 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 -1.6757 10.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 -2.3802 10.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 -2.4515 12.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 -1.8144 12.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 -1.1661 12.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 -1.1132 10.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 -1.9075 14.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 -2.7439 14.9508 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 -1.0255 15.2219 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4638 -1.1102 16.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 -2.1663 16.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 -0.5703 17.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -0.6436 18.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 -0.2345 19.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9326 0.1695 20.7305 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 -0.2579 18.9281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 -0.3296 17.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 -0.7083 18.3604 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 0.5641 16.5288 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 0.1302 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 -0.7313 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9935 -0.2335 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 -0.0105 6.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 -1.2689 8.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3458 0.1915 8.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 -2.3781 7.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 -0.6339 7.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8078 -2.9031 10.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 -3.0021 12.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7968 -0.6965 12.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 -0.5790 10.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 -0.2894 14.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 -1.1409 16.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9306 0.4681 17.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 0.0403 19.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 -1.6599 19.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 0.3917 21.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 -0.1266 18.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 16 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 33 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 53 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 54 1 0 0 0 0 M END $$$$ 255_n OpenBabel05251116203D 57 59 0 0 0 0 0 0 0 0999 V2000 0.3711 -0.0521 1.1816 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2335 0.0721 2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 0.7899 3.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2039 0.8210 4.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4344 1.1910 5.5156 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 0.2094 4.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 -0.7317 3.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3713 -0.6396 2.5813 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 -1.8692 4.2633 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4508 -2.2259 5.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 -1.3873 6.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 -1.6096 5.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 -1.3909 7.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3255 -2.2335 8.8865 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -1.7003 10.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 -2.4566 11.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 -2.1083 12.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7967 -0.9986 12.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 -0.2009 11.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0458 -0.5393 10.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -0.7586 14.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 -1.3389 15.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0034 0.0895 14.9223 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 0.4411 16.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1872 0.6454 16.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8814 -0.6715 17.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0027 -0.4003 18.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 -1.5959 19.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1005 -1.2706 20.6291 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4252 -2.7841 19.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9975 1.7401 16.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 2.4145 17.5851 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7237 2.1721 15.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8976 -0.0054 6.1142 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0783 0.5500 6.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 -0.4522 7.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 -0.8420 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 0.0850 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 -1.1742 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 -3.1232 5.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 -0.3537 8.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 -1.7294 7.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7118 -3.0542 8.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 -3.3502 11.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 -2.7459 13.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8666 0.6928 12.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4569 0.1153 9.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6141 0.5580 14.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3327 -1.6097 17.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8907 -0.8456 16.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7116 0.4169 18.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 -0.1247 19.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3675 -2.1300 21.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4387 3.2038 17.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 1.1173 6.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7642 1.2426 7.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 -0.8207 8.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 34 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 53 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 54 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 M END $$$$ 256_n OpenBabel05251116203D 55 57 0 0 0 0 0 0 0 0999 V2000 -0.0930 -0.5974 0.7156 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 -0.5952 2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8153 -1.0566 2.7791 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 -0.9878 4.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6232 -0.9470 4.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7303 -0.8225 4.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 -0.1314 3.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2935 -0.0422 2.5634 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7332 0.4504 4.4148 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 0.2798 5.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 -0.7427 6.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0306 -1.5343 6.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 -0.1359 7.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 -1.1834 8.9121 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 -0.9995 10.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 -1.9293 11.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 -1.8425 12.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 -0.8312 13.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6156 0.0764 12.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4743 -0.0208 10.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0834 -0.7400 14.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 -1.4428 15.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9856 0.1681 15.1305 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1579 0.4723 16.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1663 0.6869 16.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8518 -0.6722 17.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0059 -0.4086 18.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -1.6214 19.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1385 -1.3016 20.6728 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4021 -2.7912 19.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0092 1.7455 16.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9035 2.4615 17.7107 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7433 2.1239 15.6728 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 -1.3221 5.9249 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8048 -2.6574 6.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 -3.3380 5.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 0.1803 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 -0.6867 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1289 -0.1140 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7765 0.8769 6.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 0.3709 8.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 0.6175 7.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 -1.5525 8.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -2.7447 10.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 -2.5737 13.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2252 0.8921 12.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 0.7140 10.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 0.6751 14.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2827 -1.5980 17.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8430 -0.8567 16.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7280 0.4000 18.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 -0.1209 19.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4039 -2.1688 21.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5085 3.2225 17.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 -3.1168 6.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 34 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 53 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 54 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 55 1 0 0 0 0 M END $$$$ 257_n OpenBabel05251116203D 57 59 0 0 0 0 0 0 0 0999 V2000 0.0473 -0.7489 0.7907 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 -0.4563 2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 -0.2512 2.8440 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7873 0.0585 4.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 0.1905 4.9385 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6374 0.2951 4.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 0.0755 3.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 0.3072 4.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1683 1.4007 5.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 1.2059 6.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 0.4591 6.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 2.5739 7.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 2.5386 8.3384 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 3.6196 9.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 3.8191 10.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0372 4.8088 11.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1835 5.6111 11.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 5.4202 10.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 4.4281 9.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 6.6468 12.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 6.9388 13.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6174 7.2377 12.3579 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9581 8.3288 13.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 9.0854 13.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 7.8225 14.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4145 8.9397 15.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3794 8.4407 17.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1076 9.2182 17.9601 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7751 7.4762 17.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 8.9041 12.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5177 10.1687 13.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0604 8.3125 12.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8919 0.7276 5.9934 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3177 -0.0479 7.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 0.2434 7.6724 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 -0.3441 2.5236 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 -0.2592 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 -0.5782 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 0.3589 3.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2214 1.4522 5.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9284 2.3450 4.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 2.8544 7.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 3.3297 6.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 2.2974 8.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0536 3.1959 10.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 4.9361 12.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0005 6.0229 10.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 4.3144 8.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3878 6.8897 11.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1968 7.3047 15.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9139 7.0708 14.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4173 9.3386 15.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6867 9.7529 15.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9880 8.8021 18.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3778 10.3883 12.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 -0.9472 7.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0388 -0.9185 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 36 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 33 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 54 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 55 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 36 57 1 0 0 0 0 M END $$$$ 258_n OpenBabel05251116203D 53 55 0 0 0 0 0 0 0 0999 V2000 -0.2643 -0.8039 0.4369 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 -0.5128 1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -0.0102 2.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0422 0.2888 3.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 0.2427 4.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 0.6916 4.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 0.0238 3.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5923 0.1565 4.2605 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 1.3038 5.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 2.0029 5.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3368 1.6605 5.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 3.1661 6.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 4.1276 6.5465 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 5.2573 7.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 6.1743 7.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2035 7.2643 8.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 7.4604 9.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9621 6.5373 9.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8774 5.4536 8.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9698 8.6433 10.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 9.4945 10.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 8.7311 10.9808 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 9.8344 11.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 10.7617 11.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 9.8461 12.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 11.0452 13.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 11.1249 14.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 11.7669 15.9527 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 10.7027 14.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 9.6615 12.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0045 10.8212 13.1483 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 8.6030 12.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 -0.6674 2.4952 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 -0.3096 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 -0.5247 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 -0.0949 3.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3714 0.9832 6.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 2.0338 4.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 2.7326 7.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6575 3.6759 6.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 4.2585 5.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 6.0386 6.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0476 7.9506 8.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8603 6.6119 9.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 4.7653 8.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 8.0332 11.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 9.8527 12.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 8.9190 13.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 10.9500 14.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 11.9832 13.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 11.7597 16.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7836 10.5658 13.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 -1.5258 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 33 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 51 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 52 1 0 0 0 0 33 53 1 0 0 0 0 M END $$$$ 259_n OpenBabel05251116203D 33 34 0 0 0 0 0 0 0 0999 V2000 0.3180 -0.2109 0.6198 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 -0.5980 1.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 0.1304 2.6763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 -0.1203 4.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 0.6785 4.7581 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 -1.2401 4.5626 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 -2.0814 3.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1158 -1.8187 2.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 -1.0969 5.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2599 -0.1230 5.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6844 -2.1887 6.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -1.9235 7.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4262 -1.0059 8.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 0.0409 8.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -1.4544 9.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8178 -0.4734 10.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.5025 11.8209 P 0 0 0 0 0 0 0 0 0 0 0 0 2.9306 0.3377 12.3929 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0809 -1.9897 12.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 -0.0735 12.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -1.0991 7.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 -0.2966 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8059 -0.8161 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4569 -2.9539 4.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 -2.4283 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 -3.1777 6.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6635 -2.1822 5.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -2.8773 8.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 -1.4469 8.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 -2.3519 9.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -1.6982 10.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 0.7805 13.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7199 -2.1977 13.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END $$$$ 260_n OpenBabel05251116203D 43 44 0 0 0 0 0 0 0 0999 V2000 0.4013 -0.2351 0.6884 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 -0.5925 2.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 0.1808 2.7634 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3689 -0.0357 4.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 0.7666 4.8355 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 -1.1417 4.6697 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 -2.0253 3.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -1.8223 2.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 -0.9942 6.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 -0.0254 6.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 -2.0916 6.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 -1.8083 8.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5281 -0.9139 8.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 0.1298 8.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 -1.4123 9.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 -0.4173 10.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 -0.7181 12.0401 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 0.0854 12.2669 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 -2.1677 12.3748 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 0.0984 12.9331 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4589 -0.0902 14.5231 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 0.6208 14.8204 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 -1.4746 15.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 0.9057 15.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 1.0017 16.8101 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 2.1920 17.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1885 -0.2664 17.3872 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0245 1.1211 17.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 -0.9831 7.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 -0.3676 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 -0.7998 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 -2.8953 4.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5925 -2.4861 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 -3.0757 6.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 -2.1020 6.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 -2.7594 8.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6150 -1.2925 8.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0012 -2.1584 9.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4501 -1.8918 10.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 -0.0071 13.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 0.6761 15.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 2.3673 18.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5942 -1.0162 17.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 40 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 41 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END $$$$ 261_n OpenBabel05251116203D 34 35 0 0 0 0 0 0 0 0999 V2000 0.3274 -0.2185 0.6329 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -0.6015 1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 0.1235 2.6856 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 -0.1228 4.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 0.6748 4.7646 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 -1.2391 4.5768 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 -2.0770 3.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -1.8145 2.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -1.0937 5.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2340 -0.1192 5.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 -2.1897 6.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 -1.8830 7.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7318 -2.8207 8.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -1.2086 8.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 -0.9946 8.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 0.0602 8.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1453 -1.4919 9.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9123 -0.5118 10.2097 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 -0.5149 11.8086 P 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 0.3279 12.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -1.9985 12.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 -0.0757 12.3355 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 -1.0913 7.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 -0.3039 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 -0.8259 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -2.9446 4.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 -2.4197 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 -3.1685 6.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 -2.1965 5.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9737 -0.9791 9.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -2.3618 9.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 -1.7910 10.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 0.7862 13.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 -2.1892 13.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END $$$$ 262_n OpenBabel05251116203D 44 45 0 0 0 0 0 0 0 0999 V2000 0.2470 -0.2216 0.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.5996 1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 0.1270 2.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 -0.1173 3.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 0.6504 4.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 -1.2132 4.5439 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 -2.0402 3.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1436 -1.8091 2.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.0650 5.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 -0.1012 6.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 -2.1747 6.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 -1.8533 7.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 -2.7893 8.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8464 -1.2570 8.2588 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -0.8867 8.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2628 0.1569 8.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -1.2826 9.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 -0.3485 10.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 -0.6700 12.0877 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 0.0557 12.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 -2.1298 12.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 0.1926 13.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 -0.0161 14.6227 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 0.6656 14.9046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 -1.4133 15.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5425 0.9793 15.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4109 1.0206 16.9941 P 0 0 0 0 0 0 0 0 0 0 0 0 4.4275 2.1097 17.5602 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 -0.3189 17.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0105 1.1850 17.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 -1.0214 7.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 -0.2952 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 -0.8347 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 -2.8882 4.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 -2.4252 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0305 -3.1449 6.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 -2.2099 6.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 -0.9992 9.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 -2.2032 9.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 -1.4997 10.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 -0.0471 13.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9106 0.7036 15.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3911 2.1762 18.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 -0.8841 18.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 41 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 42 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M END $$$$ 263_n OpenBabel05251116203D 37 39 0 0 0 0 0 0 0 0999 V2000 0.0032 -1.1003 0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 -1.4242 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 -0.8667 2.0711 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -1.0464 3.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 -0.7246 4.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0908 -1.5827 4.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9944 -2.3106 3.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9326 -2.3289 1.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 -1.0604 5.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 -0.4713 5.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 -2.1710 6.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -2.0135 7.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 -1.4319 8.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 -3.3788 8.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 -3.2939 9.5527 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 -4.3039 10.2712 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 -4.1408 11.8427 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 -5.7687 9.9879 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8457 -4.1742 9.8724 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -1.2388 7.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -1.8709 6.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -0.4273 8.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 0.7062 7.4180 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 -0.0731 6.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 2.0436 8.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 0.6664 6.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 -0.2076 6.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 0.4350 6.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9379 -1.0004 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 -0.2671 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7694 -2.8513 3.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6215 -2.8661 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 -3.7858 7.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 -4.0882 7.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0787 -4.1596 12.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5817 -6.4076 9.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8414 0.3085 6.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 37 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END $$$$ 26_n OpenBabel05251116203D 26 26 0 0 0 0 0 0 0 0999 V2000 0.0673 0.0014 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 0.0038 1.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 0.0049 2.3467 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 0.0048 3.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 0.0040 4.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0387 -0.0058 5.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 0.0665 6.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0901 0.0207 8.2623 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 0.2079 8.7991 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 1.3943 8.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4155 -1.1754 8.8352 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 0.0007 3.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 -0.0092 4.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7708 -0.0029 3.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 0.0023 2.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 -0.0001 1.4582 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 0.0012 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 -0.8894 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 0.8903 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9398 0.0041 4.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 0.8514 6.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4914 -0.9246 6.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7628 -0.3656 9.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 1.3903 9.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 -0.0276 5.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 0.0035 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 15 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 15 16 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ 264_n OpenBabel05251116203D 35 36 0 0 0 0 0 0 0 0999 V2000 0.1121 -0.2973 0.3762 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4114 -0.6660 1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 0.0361 2.3364 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 -0.1958 3.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3472 0.3977 4.2874 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -1.1130 4.3272 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 -1.9572 3.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2797 -1.8308 2.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2089 -0.8479 5.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 -0.0044 5.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 -1.9937 6.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 -1.8070 7.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 -1.2939 7.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 -3.1852 8.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9685 -3.1502 9.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 -4.3670 10.3200 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5515 -4.3140 11.8931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -5.6881 9.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 -4.4501 9.9634 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 -0.8892 8.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 -1.3143 8.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 0.2952 8.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 -0.5526 6.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 -1.2117 6.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 0.8153 6.8905 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 -0.4536 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 -0.8350 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 -2.7303 4.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 -2.4754 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 -3.8128 8.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -3.6759 7.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 -4.7165 12.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5975 -6.4592 9.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 0.9981 8.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 0.9127 7.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 35 1 0 0 0 0 M END $$$$ 265_n OpenBabel05251116203D 40 41 0 0 0 0 0 0 0 0999 V2000 0.1009 -0.2749 0.4054 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 -0.6564 1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 0.0620 2.3761 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4569 -0.2069 3.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 0.3683 4.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -1.1318 4.3531 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 -1.9790 3.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -1.8462 2.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 -0.8868 5.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 -0.0772 5.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4385 -2.0508 6.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6479 -1.8019 7.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5995 -1.2617 7.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 -3.1688 8.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 -3.2398 9.7967 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8217 -4.6016 10.2408 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 -4.2339 9.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 -5.8415 9.5475 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8588 -4.6912 11.8357 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 -5.8561 12.4777 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7128 -5.6870 14.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 -7.2088 12.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1223 -5.9917 11.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 -0.8628 8.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -1.2638 8.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 0.3301 8.6876 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 -0.5295 6.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 -1.1580 6.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 0.8596 6.8527 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8858 -0.3799 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 -0.8516 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7022 -2.7649 4.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 -2.5005 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0321 -3.8505 8.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 -3.5802 7.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9513 -4.9866 10.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3195 -6.3042 14.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 -7.9299 11.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 1.0833 8.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 1.0089 7.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 36 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 39 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 40 1 0 0 0 0 M END $$$$ 266_n OpenBabel05251116203D 45 46 0 0 0 0 0 0 0 0999 V2000 0.1353 -0.3053 0.4451 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 -0.6782 1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 0.0213 2.4273 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 -0.2116 3.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 0.3878 4.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5738 -1.1230 4.4114 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2102 -1.9659 3.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2899 -1.8402 2.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1641 -0.8626 5.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5713 -0.0499 5.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -2.0229 6.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 -1.7991 7.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6402 -1.2639 7.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 -3.1740 8.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0797 -3.2448 9.8497 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8535 -4.6279 10.2313 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3581 -4.2298 9.8401 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3501 -5.8106 9.4729 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9489 -4.8213 11.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7452 -6.1466 12.2943 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2548 -5.7934 11.8503 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3053 -7.4523 11.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 -6.1554 13.8919 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7685 -7.3217 14.5076 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.8494 -7.1092 16.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 -8.6644 14.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1012 -7.4705 13.8466 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 -0.9050 8.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 -1.3735 8.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0547 0.2837 8.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 -0.5209 6.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 -1.1151 6.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 0.8721 6.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 -0.4534 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 -0.8410 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7746 -2.7393 4.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 -2.4851 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -3.7771 8.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -3.6710 7.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9805 -4.9695 9.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8998 -6.4749 12.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4128 -7.7801 16.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2731 -9.2957 13.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 1.0369 8.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 0.9221 7.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 40 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 41 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 30 44 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 45 1 0 0 0 0 M END $$$$ 267_n OpenBabel05251116203D 30 32 0 0 0 0 0 0 0 0999 V2000 0.2090 -0.0295 0.4146 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -0.0442 1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1529 -0.1639 2.2939 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 -0.0746 3.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4309 -0.0380 5.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 -0.2750 6.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1147 -0.0386 6.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 -0.0126 7.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 0.0326 7.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7098 0.0632 6.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0771 0.0333 6.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7980 0.0513 4.5900 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.3688 -0.1252 4.8032 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4373 -1.3394 3.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 1.2084 3.6892 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 0.0992 5.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5242 0.0357 5.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 -0.0057 3.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3876 0.0132 2.6491 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 -0.1222 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7737 -0.6021 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 0.9447 5.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2306 -0.7856 5.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0505 0.3334 7.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 -1.3249 6.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 -0.0593 8.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 0.0230 8.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8196 0.0972 3.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8559 -1.2005 3.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3238 0.1530 4.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 19 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 18 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 17 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END $$$$ 268_n OpenBabel05251116203D 29 29 0 0 0 0 0 0 0 0999 V2000 0.0037 -0.0347 0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -0.0932 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 -0.0920 2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 -0.0599 3.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 0.3003 4.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 1.2718 3.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 1.3748 2.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2476 1.2305 1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 -1.3837 1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 -1.8010 1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3024 -2.3676 0.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 -1.7630 2.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 0.0265 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3503 -0.8965 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4241 -0.9881 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4399 0.7706 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1011 -1.0128 3.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 0.6933 3.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.7286 5.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 -0.6178 4.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 1.0138 3.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 2.2723 4.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 2.3465 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 0.6348 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 2.0733 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 1.3438 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -1.3167 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 -2.2501 1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1699 -2.6350 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 29 1 0 0 0 0 M END $$$$ 269_n OpenBabel05251116203D 59 60 0 0 0 0 0 0 0 0999 V2000 0.0447 0.0141 0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 0.0025 1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 -0.0025 2.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 -0.0044 3.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8954 -0.0070 4.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 -0.0097 5.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4564 0.0071 6.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7050 0.0360 7.5934 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3013 0.0749 7.9252 P 0 0 0 0 0 0 0 0 0 0 0 0 6.7268 -1.4097 7.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0404 1.1151 7.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5805 0.0499 9.5151 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 0.1372 9.9414 P 0 0 0 0 0 0 0 0 0 0 0 0 8.7341 -1.2188 9.3069 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8986 1.3189 9.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3513 -0.1379 11.5305 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7123 0.0674 11.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1106 -0.5375 13.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8337 -1.5987 13.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5417 -0.4373 13.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7908 -0.8432 14.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7103 -1.9373 14.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6292 -0.1857 15.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9262 0.7350 16.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0963 -1.0705 16.6457 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5831 0.1615 14.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5630 1.2472 14.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2910 -0.2944 14.9512 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1705 -0.5076 15.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5403 -0.0113 16.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8206 0.2307 16.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8394 0.0869 15.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9990 0.4537 15.9175 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4117 -0.4840 14.5794 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1594 -1.0056 14.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9761 -1.8467 13.5047 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9128 -0.0124 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4968 -0.8303 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 -0.8811 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 0.8886 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 0.8790 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 -0.8847 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 -0.8873 3.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 0.8801 3.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4237 0.8743 3.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 -0.8860 3.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 -0.8961 6.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 0.8620 6.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 0.8899 5.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -0.8823 5.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6978 -1.5103 7.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7051 -1.1610 9.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9319 1.1414 11.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3751 -0.3863 11.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2301 -1.3760 16.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9251 0.3628 15.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7697 0.1465 17.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1558 0.5664 17.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1056 -0.6978 13.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 51 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 52 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 56 1 0 0 0 0 29 35 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 M END $$$$ 270_n OpenBabel05251116203D 58 60 0 0 0 0 0 0 0 0999 V2000 0.0090 0.0027 0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 -0.0134 1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 -0.0175 2.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4994 0.0006 3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 0.1011 4.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 0.2455 5.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 0.6043 6.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 0.1057 7.8778 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2957 -0.8259 7.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2173 -0.8060 9.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2638 -1.8549 9.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5825 -0.4130 8.7134 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2671 -0.5718 9.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4258 -1.6519 10.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2640 -0.0640 11.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5453 0.8873 11.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1394 -1.0328 12.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9377 0.0677 10.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7779 1.1144 9.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8600 -0.4043 11.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6173 -0.0309 10.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3319 0.0538 11.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6280 0.1337 11.0153 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7758 0.1028 9.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9196 0.0774 8.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2228 0.0429 9.3125 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7495 0.0331 7.4854 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4882 0.0078 7.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3264 -0.0115 7.6874 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5392 0.0387 9.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3340 1.3510 5.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7197 1.7348 5.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 3.0054 5.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9515 -0.0316 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 -0.8337 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 -0.8972 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 0.8728 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 0.8608 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 -0.9032 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -0.9034 3.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 0.8602 3.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 0.9578 3.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -0.7922 3.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -0.7092 6.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3326 1.0043 5.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8813 -0.5725 6.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 -1.8689 7.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1945 -1.2997 12.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5464 0.3464 11.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8569 -0.0024 12.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8704 -0.2982 8.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2889 -0.3644 10.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4026 -0.0077 5.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 1.7155 4.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3973 0.9688 5.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8383 1.7841 7.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1625 3.0456 5.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8011 3.7569 5.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 49 1 0 0 0 0 21 30 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 24 30 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END $$$$ 271_n OpenBabel05251116203D 18 17 0 0 0 0 0 0 0 0999 V2000 0.0502 0.0248 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 -0.0111 1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 0.0205 2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 0.0791 3.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 0.9460 3.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 -1.1412 4.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 0.2652 4.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -0.3706 5.2606 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 0.9302 3.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 -0.0270 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 -0.8048 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 -0.9158 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5706 0.8533 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 0.8990 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9826 -0.8548 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 -1.0993 5.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 -1.9504 3.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 -0.1366 5.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 18 1 0 0 0 0 M END $$$$ 272_n OpenBabel05251116203D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.0690 0.0476 0.1421 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -0.0033 1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 -0.0746 2.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 -0.0185 2.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 0.0332 3.6142 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 -0.0866 1.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 -0.1615 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6026 -0.5661 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -0.1324 3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -0.0596 1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 0.1439 4.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 0.0494 4.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 M END $$$$ 273_n OpenBabel05251116203D 11 10 0 0 0 0 0 0 0 0999 V2000 -0.0800 0.0234 0.1105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 -0.0034 1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 -0.0721 2.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 0.0125 2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 0.1016 3.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 -0.0628 1.6902 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.2694 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 -0.4814 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 -0.1022 3.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 -0.0843 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 0.1094 3.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 11 1 0 0 0 0 M END $$$$ 27_n OpenBabel05251116203D 77 84 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 0.0000 2.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 0.0000 3.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 -0.0000 4.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 0.0000 5.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 -0.0000 6.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 0.0000 7.6427 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0949 -0.0000 7.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6837 -0.0000 9.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2153 -0.0000 9.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8132 -0.0000 10.6227 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2751 -0.0000 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1803 -0.0000 11.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6200 -0.0000 11.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4840 -0.0000 12.7528 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8821 -0.0000 12.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8966 -0.3563 10.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2336 -0.4392 10.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4609 -0.2205 10.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9039 -0.1702 10.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7739 -0.3983 9.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0265 -0.0000 13.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6684 -0.3791 1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 -0.2494 2.9319 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 -1.3987 8.7227 Fe 0 0 0 0 0 0 0 0 0 0 0 0 10.5761 -0.0000 9.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0407 -0.0000 8.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2424 -0.0000 8.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8662 -0.0000 6.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1488 -0.0000 5.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7726 -0.0000 4.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7989 -0.0000 3.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0441 1.0081 3.9344 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7161 -0.3791 6.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6898 -0.2514 5.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0310 -0.1859 6.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2465 -0.4619 6.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5998 -0.8571 4.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1302 -0.9400 4.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7070 -1.2920 3.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8337 -1.8026 5.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 0.0000 4.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 -0.0000 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -0.8728 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 0.8728 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4629 -0.8018 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 0.0000 6.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0554 0.0000 9.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7455 -0.0000 12.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0494 -0.7135 9.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8596 -1.1739 10.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7200 0.5123 10.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3657 0.0252 11.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8066 -0.3245 9.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5418 0.3419 8.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5772 -1.3706 8.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0432 -0.0000 12.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0681 -0.0000 7.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5353 -0.8728 8.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5353 0.8728 8.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2905 0.8728 6.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2905 -0.8728 6.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7245 -0.8728 6.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7245 0.8728 6.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4067 -0.0000 2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8322 -0.3795 5.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 -0.9194 6.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1529 0.7868 6.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6314 -1.1966 6.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6786 0.4896 6.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2148 -0.1224 4.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1676 -1.8086 4.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6635 -1.3007 3.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1153 0.0000 5.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6406 -0.8728 4.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6406 0.8728 4.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 2 0 0 0 0 2 47 1 0 0 0 0 3 24 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 25 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 48 1 0 0 0 0 7 36 1 0 0 0 0 7 8 1 0 0 0 0 8 26 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 11 29 2 0 0 0 0 11 12 1 0 0 0 0 12 26 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 27 2 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 26 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 66 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 39 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 40 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 41 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 M END $$$$ 274_n OpenBabel05251116203D 87 90 0 0 0 0 0 0 0 0999 V2000 -0.1323 -0.1389 0.1419 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 -0.0644 1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.0553 1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 -0.8539 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 0.0612 3.4080 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 0.0803 3.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6047 -0.8309 3.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1763 -0.0332 5.2841 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3714 0.3582 5.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 1.3912 5.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1198 0.3254 7.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 -0.5450 7.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4798 1.5027 7.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5716 0.2167 7.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0710 1.1296 7.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9772 -0.9254 7.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6320 -0.5572 5.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4459 -1.4593 5.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9298 0.1671 5.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3326 -0.0914 4.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8885 0.1307 9.3512 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3178 -0.1089 9.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4637 -1.1241 9.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6244 -0.2047 11.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9598 -0.9612 11.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2980 1.0265 11.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1098 -0.5659 11.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3132 -0.3122 12.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3672 -2.0084 11.2377 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1101 0.2242 10.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7723 0.1971 9.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5134 0.7896 8.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8882 -1.1638 8.4531 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3692 0.8306 8.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1366 0.8577 7.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3794 2.2097 9.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1446 3.1286 8.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8962 2.9302 7.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5744 3.0275 8.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3222 3.8926 7.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0787 3.5934 6.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8298 3.6705 7.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5982 4.4686 7.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9601 5.3891 7.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4193 5.9627 7.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4953 5.9226 9.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4323 5.5533 7.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1666 6.5902 8.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9749 5.2823 6.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7488 4.5824 8.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6614 4.6953 8.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 4.8803 10.2483 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 1.3483 3.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9078 1.2705 3.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 2.5999 3.8427 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 1.3571 1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1755 2.2632 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4241 0.2375 1.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 1.2853 1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 1.1595 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5725 2.5224 1.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 -0.1636 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2276 -1.0278 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3395 -0.9569 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 0.7863 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 1.3589 8.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7545 -0.1925 6.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8689 1.2505 5.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2916 0.0958 4.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2904 0.8299 12.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3129 -2.2020 11.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -2.2082 10.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1326 -0.1409 10.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1176 1.2656 10.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8362 -1.2929 8.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2723 -1.2808 7.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0863 2.6232 7.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1249 3.8924 8.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4114 4.7256 7.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7823 5.8832 9.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0304 5.5156 6.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4303 4.5042 10.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9388 4.2284 10.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 3.3726 3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 2.4821 4.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2533 0.2226 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 2.4846 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 2 3 1 0 0 0 0 2 64 1 0 0 0 0 2 65 1 0 0 0 0 3 4 1 0 0 0 0 3 59 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 53 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 66 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 20 69 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 70 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 31 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 50 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 44 1 0 0 0 0 42 43 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 46 80 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 49 81 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 82 1 0 0 0 0 52 83 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 55 84 1 0 0 0 0 55 85 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 58 86 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 87 1 0 0 0 0 M END $$$$ 275_n OpenBabel05251116203D 114114 0 0 0 0 0 0 0 0999 V2000 0.0651 0.0182 0.0519 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1231 -0.0652 1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5602 -0.1296 2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1002 0.7923 1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 -1.2813 1.5795 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6783 -1.3725 1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3236 -0.4814 2.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 -2.7092 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7366 -3.5238 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1349 -2.8792 -0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7584 -2.7477 1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5095 -3.9267 1.3554 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8221 -4.0739 1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3707 -3.2679 2.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5173 -5.3038 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0075 -5.4136 1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0579 -5.4171 2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7378 -4.2321 1.1402 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7123 -6.6867 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0535 -6.9255 1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7411 -8.0593 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0931 -8.9823 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 -10.0739 -0.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7680 -8.7897 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0856 -7.6482 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 -0.2731 3.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -0.7968 4.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 0.1597 4.2851 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 0.1274 5.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 -0.8304 6.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 1.3107 6.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9279 1.3073 7.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 2.5538 8.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 2.5978 9.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 1.6864 10.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6593 2.5556 10.3924 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4692 3.8269 10.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 4.7498 10.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 3.7554 9.9362 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 3.8692 12.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4565 5.0125 12.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3164 5.5436 11.8188 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2482 5.3853 13.8264 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 6.5153 14.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 6.6364 15.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 6.0650 16.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6455 7.4688 16.5691 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6405 7.5583 18.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 8.7984 18.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 8.8053 20.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0488 9.9853 20.6391 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 9.9628 22.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 11.1904 22.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 11.1703 24.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 12.4065 24.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 12.5274 26.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0728 13.2500 27.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1463 11.9930 26.9192 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 0.2250 6.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4524 -0.4297 7.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 0.8701 5.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 0.0120 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 -0.8056 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 -0.9421 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 0.8153 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 -1.9381 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -3.2725 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8012 -2.6969 2.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3063 -1.8802 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0536 -4.6946 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4208 -5.2744 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9662 -6.1770 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6731 -4.2273 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2868 -3.4023 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5868 -6.2178 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7804 -8.2157 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2171 -10.6128 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2496 -9.5064 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0552 -7.5300 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 0.4068 3.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 1.2975 5.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 2.2482 5.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 1.2848 8.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.4027 8.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 2.5598 8.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 3.4519 7.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 2.5134 11.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 3.3883 10.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3405 4.5396 10.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 3.9831 12.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 2.9370 12.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 5.0351 14.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0373 6.4003 14.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6008 7.4257 13.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5078 7.7000 16.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 7.5499 18.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 6.6480 18.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 8.8162 18.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8748 9.7032 18.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 8.7934 20.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8513 7.8937 20.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0133 10.0071 20.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 9.9491 22.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5294 9.0544 22.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7891 11.2187 22.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2608 12.1046 22.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 11.1060 24.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2026 10.2686 24.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4388 12.3990 24.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9463 13.3171 24.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0661 13.1439 28.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9989 13.3775 26.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1499 12.2137 27.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3540 -0.1409 7.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 2 3 1 0 0 0 0 2 64 1 0 0 0 0 2 65 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 26 1 0 0 0 0 5 6 1 0 0 0 0 5 66 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 67 1 0 0 0 0 11 12 1 0 0 0 0 11 68 1 0 0 0 0 11 69 1 0 0 0 0 12 13 1 0 0 0 0 12 70 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 71 1 0 0 0 0 15 72 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 73 1 0 0 0 0 18 74 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 75 1 0 0 0 0 21 22 1 0 0 0 0 21 76 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 77 1 0 0 0 0 24 25 1 0 0 0 0 24 78 1 0 0 0 0 25 79 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 80 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 31 32 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 33 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 33 34 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 39 89 1 0 0 0 0 40 41 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 92 1 0 0 0 0 44 45 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 95 1 0 0 0 0 48 49 1 0 0 0 0 48 96 1 0 0 0 0 48 97 1 0 0 0 0 49 50 1 0 0 0 0 49 98 1 0 0 0 0 49 99 1 0 0 0 0 50 51 1 0 0 0 0 50100 1 0 0 0 0 50101 1 0 0 0 0 51 52 1 0 0 0 0 51102 1 0 0 0 0 52 53 1 0 0 0 0 52103 1 0 0 0 0 52104 1 0 0 0 0 53 54 1 0 0 0 0 53105 1 0 0 0 0 53106 1 0 0 0 0 54 55 1 0 0 0 0 54107 1 0 0 0 0 54108 1 0 0 0 0 55 56 1 0 0 0 0 55109 1 0 0 0 0 55110 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 57111 1 0 0 0 0 57112 1 0 0 0 0 58113 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 60114 1 0 0 0 0 M END $$$$ 276_n OpenBabel05251116203D 10 9 0 0 0 0 0 0 0 0999 V2000 -0.0311 0.0756 0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 0.0690 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 0.2590 2.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5654 -0.1227 3.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 0.6885 1.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 -0.1827 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 -0.6354 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 -0.8915 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 0.8795 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5121 0.0400 3.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 10 1 0 0 0 0 M END $$$$ 277_n OpenBabel05251116203D 40 42 0 0 0 0 0 0 0 0999 V2000 -0.0806 -0.0029 -0.0681 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0493 0.0209 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 0.0438 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 0.0322 3.7359 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 0.1803 3.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 -0.3166 5.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 -1.3643 5.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2032 -0.2835 5.2978 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5861 -0.5879 6.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -1.6794 6.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4121 -0.1167 7.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 0.5943 8.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8186 -1.2615 8.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4226 0.4897 6.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6677 1.5472 6.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 0.3977 7.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9083 -0.0861 6.9965 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3816 -0.0012 8.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6907 0.0955 8.3419 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0961 0.0782 7.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3726 0.0744 6.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5596 0.0499 7.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4594 0.0374 5.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3127 -0.0011 4.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0461 -0.0437 4.8287 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0044 0.0012 6.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -0.0371 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -0.8605 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 -0.8616 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 0.9103 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9098 0.9375 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 -0.8402 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 1.2119 3.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 -0.4349 3.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1088 -0.9212 8.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 -0.5436 7.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7355 -0.0587 9.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3275 -0.2878 6.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4494 -0.3622 8.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4305 -0.0084 3.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 36 1 0 0 0 0 17 26 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 20 26 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 M END $$$$ 278_n OpenBabel05251116203D 17 17 0 0 0 0 0 0 0 0999 V2000 0.0184 -0.0775 0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 0.5707 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 1.3207 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 1.3028 2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 1.2897 3.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2604 -0.1517 3.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 -0.9863 3.3408 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 -0.3973 2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 -0.3458 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 -0.9599 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 0.8116 1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7046 2.3283 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 1.7196 4.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4997 1.8414 3.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 -0.4991 4.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 0.1288 2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 -1.2137 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 M END $$$$ 279_n OpenBabel05251116203D 24 24 0 0 0 0 0 0 0 0999 V2000 -0.2109 -0.6850 0.9198 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 0.4645 1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 1.0556 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6445 1.3329 2.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 1.8461 3.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 2.8362 3.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9071 2.7222 5.2488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 1.4935 4.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 0.1740 4.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 0.1042 4.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4262 -0.9425 4.4599 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 0.0850 2.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 0.7873 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 -1.2261 2.2434 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 -0.3636 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 -1.1761 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 1.6062 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.6893 3.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2906 3.8502 3.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3741 3.5313 5.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 1.4174 5.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 2.3152 4.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -1.6726 3.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 -1.3843 2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 24 1 0 0 0 0 M END $$$$ 280_n OpenBabel05251116203D 25 25 0 0 0 0 0 0 0 0999 V2000 -0.2269 -0.7073 0.9004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 0.4432 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 1.0441 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 1.2964 2.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 1.8437 3.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 2.8273 3.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 2.6421 5.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5372 1.5489 4.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 1.5427 5.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 2.6164 4.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2295 0.2026 4.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 0.1551 4.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 -0.9079 4.4943 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 0.0655 2.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 0.7388 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 -1.2704 2.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8906 -0.3803 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 -1.1964 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 1.5388 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5844 2.7205 3.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2764 3.8458 3.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3353 3.4817 5.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 2.5942 4.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 -1.6266 3.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -1.3963 2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 25 1 0 0 0 0 M END $$$$ 281_n OpenBabel05251116203D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.2728 -0.5477 0.5323 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 0.1839 1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 0.4677 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 1.4058 1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 1.5068 3.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 0.1680 3.9611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -0.6148 3.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 -1.7657 3.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 0.0799 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5163 -1.0532 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7063 1.2596 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 2.3065 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 1.9804 3.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 2.0626 3.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 M END $$$$ 282_n OpenBabel05251116203D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.3475 -0.5560 0.6166 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 0.3680 1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 0.8838 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 1.3703 2.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 1.0835 3.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 1.8454 4.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 -0.0779 3.8696 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2084 -0.4229 5.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 -1.8520 5.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1164 -2.1076 6.9532 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6796 -2.7200 4.9782 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 -0.3548 2.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 -0.9994 3.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 -0.0350 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 -1.1108 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 1.2636 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4878 2.3927 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 -0.2378 5.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 0.2632 5.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 -3.0207 7.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 20 1 0 0 0 0 12 13 2 0 0 0 0 M END $$$$ 283_n OpenBabel05251116203D 33 35 0 0 0 0 0 0 0 0999 V2000 0.0408 -0.4756 0.7517 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 0.5754 1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 1.1844 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3109 1.3806 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 0.8326 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0674 2.6362 0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8787 1.5005 3.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 2.3459 3.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3819 1.7195 3.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8095 1.7226 4.4782 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4777 0.2799 3.6694 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 0.0424 3.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 -1.0333 3.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 0.6833 4.2713 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 0.1373 5.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 1.0561 6.4713 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6967 2.2471 5.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 3.5514 6.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 3.8468 7.4351 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 4.5425 5.2611 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7516 4.2205 3.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 2.9922 3.4619 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 2.0453 4.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 -0.0397 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 -0.8518 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3647 3.0829 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9388 0.9399 2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6462 2.6942 2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0192 1.6550 5.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 -0.9334 5.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2637 4.8138 7.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 3.1210 8.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 5.0560 3.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 23 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 17 23 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 M END $$$$ 28_n OpenBabel05251116203D 33 34 0 0 0 0 0 0 0 0999 V2000 0.0068 -0.0007 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3123 -0.0017 1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7692 0.0095 1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 0.0152 3.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2701 0.0234 3.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 0.0309 2.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 0.0243 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 0.0080 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7124 -0.0017 0.5562 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3259 -1.2475 0.9612 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3115 1.2898 0.8221 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4479 -0.0227 -1.1209 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6121 -0.2962 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5747 -0.8862 -1.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5442 0.1333 -3.2047 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6565 0.0861 -4.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3551 0.3047 -5.6868 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0182 0.0917 -5.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7947 0.0889 -7.6726 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.7080 -0.0757 -4.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9134 -0.0791 -3.6804 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0783 -0.0018 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 -0.8898 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 0.8899 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1626 -0.8867 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 0.8763 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 0.0072 3.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 0.0179 4.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3609 0.0279 3.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7337 -0.0172 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9321 0.7977 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6670 0.3744 -3.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7796 -0.2080 -4.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 M END $$$$ 284_n OpenBabel05251116203D 38 40 0 0 0 0 0 0 0 0999 V2000 -0.1503 -0.5739 0.8453 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 0.4031 1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 0.6418 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 1.7084 1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6968 1.5045 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 2.6329 0.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 2.1216 3.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 2.4332 3.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 0.8950 3.8496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 -0.1106 3.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 -1.0566 3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 -0.2178 4.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 -0.8585 5.5425 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 0.0114 6.8479 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 -0.9794 8.0833 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 0.2305 6.8674 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 1.2883 7.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 3.1319 3.7022 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 3.3590 5.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 4.3963 5.3698 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9013 4.8773 4.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 6.0121 3.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1303 6.8735 4.8206 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 6.2943 2.5355 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3689 5.4521 1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6023 4.3443 1.7815 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4159 4.1131 3.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -0.0860 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -1.1706 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 3.4010 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 0.7728 4.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -0.8119 3.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4274 -0.5007 8.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 1.0866 7.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 2.7361 5.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2048 7.8245 4.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6567 6.7326 5.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6045 5.7107 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 27 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 21 27 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 27 2 0 0 0 0 M END $$$$ 285_n OpenBabel05251116203D 25 25 0 0 0 0 0 0 0 0999 V2000 -0.2389 -0.5573 0.5958 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 0.6776 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 1.3020 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 1.4674 2.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 1.2829 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 2.8639 1.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 1.1604 3.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 1.1319 4.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 2.0940 3.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 0.9846 5.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 1.1207 6.1757 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 0.0124 3.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -0.0998 3.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -1.2568 3.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 0.3965 1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 1.3040 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 -0.6386 1.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 -0.3049 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 -1.0685 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 3.2746 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 0.0240 5.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 1.7757 5.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 0.9772 7.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -1.7659 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 -0.2066 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 M END $$$$ 286_n OpenBabel05251116203D 25 25 0 0 0 0 0 0 0 0999 V2000 -0.2389 -0.5573 0.5958 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 0.6776 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 1.3020 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 1.4674 2.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 1.2829 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 2.8639 1.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 1.1604 3.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 1.1319 4.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 2.0940 3.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 0.9846 5.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 1.1207 6.1757 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 0.0124 3.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -0.0998 3.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -1.2568 3.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 0.3965 1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 1.3040 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 -0.6386 1.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 -0.3049 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 -1.0685 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 3.2746 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 0.0240 5.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 1.7757 5.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 0.9772 7.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -1.7659 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 -0.2066 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 M END $$$$ 287_n OpenBabel05251116203D 22 22 0 0 0 0 0 0 0 0999 V2000 -0.3626 0.1372 0.2037 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 0.5458 1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 -0.3631 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 1.4352 2.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 1.3564 3.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8173 2.3367 4.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 2.2093 5.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 1.1032 6.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 0.1215 5.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4023 0.2488 4.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 1.2576 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3693 2.4691 1.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 -0.1828 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 -0.6628 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 2.4791 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 1.1056 2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 3.1975 3.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6497 2.9706 6.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 1.0054 7.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 -0.7457 6.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 -0.5271 3.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 0.5827 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 M END $$$$ 288_n OpenBabel05251116203D 23 23 0 0 0 0 0 0 0 0999 V2000 0.1819 0.4420 0.5036 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 0.7124 1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 -0.2422 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 1.6217 2.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 1.2384 4.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 2.2164 5.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 1.9667 6.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3633 0.7369 6.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 -0.2400 5.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 0.0037 4.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0874 1.3031 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 2.6088 0.4592 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0245 0.6495 0.3472 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2412 0.0638 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8076 -0.2750 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 2.6540 2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 1.6649 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1107 3.2077 4.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 2.7468 7.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3284 0.5507 7.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -1.1817 6.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -0.7632 3.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7535 2.7547 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 23 1 0 0 0 0 M END $$$$ 289_n OpenBabel05251116203D 23 23 0 0 0 0 0 0 0 0999 V2000 0.1819 0.4420 0.5036 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 0.7124 1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 -0.2422 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 1.6217 2.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 1.2384 4.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 2.2164 5.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 1.9667 6.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3633 0.7369 6.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 -0.2400 5.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 0.0037 4.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0874 1.3031 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 2.6088 0.4592 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0245 0.6495 0.3472 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2412 0.0638 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8076 -0.2750 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 2.6540 2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 1.6649 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1107 3.2077 4.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 2.7468 7.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3284 0.5507 7.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -1.1817 6.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -0.7632 3.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7535 2.7547 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 23 1 0 0 0 0 M END $$$$ 290_n OpenBabel05251116203D 57 60 0 0 0 0 0 0 0 0999 V2000 0.0427 0.8393 0.2355 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 0.7234 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 -0.1676 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.4775 2.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 0.3777 4.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7343 1.2469 5.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 1.0833 6.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 0.0920 7.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 -0.7344 6.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7866 -0.6070 4.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 1.9364 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7501 2.0792 0.6082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 2.7780 2.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 4.0000 2.8994 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8003 5.2943 2.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0005 3.9033 2.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2011 4.1916 4.4756 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1607 4.9174 5.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 5.3880 6.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 5.5603 6.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1889 6.6330 6.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1274 6.8114 8.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1786 7.3122 8.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 5.4055 8.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 5.1632 9.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 5.2439 9.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 4.4658 7.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6791 3.7784 7.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 3.7017 8.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1774 7.7174 8.7494 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4648 7.9777 10.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2550 9.0195 10.2092 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5084 9.4452 8.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2095 10.5542 8.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7860 11.5261 9.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2717 10.7284 7.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6624 9.8195 6.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 8.7459 6.6576 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8886 8.6200 7.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 0.8844 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 -0.0261 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1315 0.2066 3.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 1.4536 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 2.0331 4.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 1.7240 7.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -0.0350 8.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 -1.4942 6.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -1.2913 4.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 5.4213 2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0365 4.2793 5.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4965 5.7828 4.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3844 4.9602 9.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 3.0833 8.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 7.3948 10.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8687 12.4071 8.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3711 11.5515 10.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 9.9858 5.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 49 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 30 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 53 1 0 0 0 0 30 39 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 33 39 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 57 1 0 0 0 0 38 39 2 0 0 0 0 M END $$$$ 291_n OpenBabel05251116203D 25 25 0 0 0 0 0 0 0 0999 V2000 -0.1853 0.7764 -0.1201 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8584 0.6973 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 -0.2706 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 0.7734 2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2193 0.8075 3.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 1.8755 4.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 2.0708 5.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4894 0.9120 6.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -0.1861 6.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 -0.3191 4.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 -1.3310 4.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6338 1.0745 8.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 1.7667 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 3.0369 1.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 1.5570 1.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 0.6209 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.0370 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 -0.0901 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 1.6419 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 2.7333 3.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 2.2757 6.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3931 2.9588 6.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4224 -1.0141 6.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 0.2700 8.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 3.5667 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 11 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 25 1 0 0 0 0 M END $$$$ 292_n OpenBabel05251116203D 23 23 0 0 0 0 0 0 0 0999 V2000 0.1789 0.4208 0.5088 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8554 0.7114 1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 -0.2363 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2463 1.6420 2.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4106 1.2696 4.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8206 2.2466 5.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 1.9917 6.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 0.7544 6.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 0.4443 8.5438 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 -0.2272 5.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 0.0268 4.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 1.2885 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 2.5895 0.4643 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0156 0.6255 0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2648 0.0302 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8068 -0.2971 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 2.6737 2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 1.6794 2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 3.2361 4.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 2.7709 7.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4104 -1.1811 6.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3848 -0.7421 3.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 2.7223 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 23 1 0 0 0 0 M END $$$$ 293_n OpenBabel05251116203D 24 24 0 0 0 0 0 0 0 0999 V2000 0.1567 0.4111 0.4545 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 0.6964 1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -0.2566 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 1.6242 2.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 1.2579 4.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8563 2.2313 4.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 1.9974 6.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 0.7850 6.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0503 -0.1870 5.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 -1.3462 6.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 0.0312 4.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0684 1.3095 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9545 2.6150 0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 0.6771 0.4872 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3308 -0.0065 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 -0.2880 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 2.6535 2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 1.6758 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 3.2024 4.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2162 2.7719 7.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 0.6077 7.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 -1.8421 5.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 -0.7325 3.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 2.7978 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 24 1 0 0 0 0 M END $$$$ 29_n OpenBabel05251116203D 62 61 0 0 0 0 0 0 0 0999 V2000 -0.0358 0.0000 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 -0.0000 1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 0.0000 2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 -0.0000 3.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 0.0000 4.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 -0.0000 5.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 0.0000 6.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 -0.0000 7.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7919 0.0000 8.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8168 -0.0000 9.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2506 0.0000 10.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2755 -0.0000 11.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7093 0.0000 12.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7340 -0.0000 13.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1676 0.0000 14.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1913 -0.0000 15.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6243 0.0000 16.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6464 -0.0000 17.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0778 0.0000 18.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1032 -0.0000 20.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 -0.0000 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 -0.8873 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 0.8873 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 -0.8825 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 0.8825 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 0.8824 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 -0.8824 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9109 -0.8826 3.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9109 0.8826 3.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 0.8825 3.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -0.8825 3.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3679 -0.8825 5.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3679 0.8825 5.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8652 0.8825 5.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8652 -0.8825 5.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8264 -0.8825 8.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8264 0.8825 8.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3236 0.8825 7.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3236 -0.8825 7.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -0.8825 10.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 0.8825 10.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7823 0.8825 9.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7823 -0.8825 9.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7438 -0.8825 12.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7438 0.8825 12.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2410 0.8825 11.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2410 -0.8825 11.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2022 -0.8825 14.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2022 0.8825 14.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6995 0.8825 14.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6995 -0.8825 14.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6592 -0.8825 16.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6592 0.8825 16.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1566 0.8826 16.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1566 -0.8826 16.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1138 -0.8824 18.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1138 0.8824 18.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6136 0.8825 18.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6136 -0.8825 18.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1361 0.0000 20.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6028 -0.8873 20.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6028 0.8873 20.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 20 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 M END $$$$ 294_n OpenBabel05251116203D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.4042 0.1761 0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 0.5333 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 -0.3944 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1298 1.3971 2.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 1.3316 3.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 2.3238 4.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 2.2259 5.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 1.1403 6.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 1.0824 7.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 0.1480 5.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 0.2467 4.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2266 1.2635 1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 2.4772 1.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 -0.2794 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -0.5043 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 2.4419 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 1.0482 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 3.1786 3.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 2.9970 6.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 0.3351 8.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 -0.7035 6.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9896 -0.5291 4.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1049 0.5975 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 M END $$$$ 295_n OpenBabel05251116203D 58 61 0 0 0 0 0 0 0 0999 V2000 -0.2368 0.3923 0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 0.9319 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 1.3334 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4703 -0.2187 2.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 0.0516 3.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 0.8248 4.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 1.0290 5.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6553 0.4206 6.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 0.6671 8.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -0.4083 6.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 -0.5821 4.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1825 2.1058 1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 2.1699 0.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 3.0680 2.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8907 4.2821 3.0067 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 5.5229 2.5376 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 3.9052 2.7351 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 4.2589 4.6278 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 4.8243 5.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 5.3179 6.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 5.6557 6.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1410 6.4371 7.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0149 6.6288 8.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 7.1831 8.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9411 5.2153 9.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9121 4.8787 9.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 5.1474 10.1599 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 4.3313 7.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2838 3.5915 7.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 3.6610 8.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 7.4820 8.9814 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3525 7.7050 10.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1351 8.7482 10.4913 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3981 9.2156 9.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0959 10.3419 8.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6607 11.2975 9.5875 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1694 10.5519 7.4147 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5680 9.6648 6.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8441 8.5841 6.9327 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7903 8.4165 8.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 0.3341 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 -0.5626 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 -0.7185 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -0.9672 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 1.2696 3.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 1.6523 6.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 0.1988 8.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 -0.9340 6.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 -1.2475 4.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 2.9844 3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 4.0765 5.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 5.6706 4.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 4.6396 9.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 2.7106 8.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9254 7.1007 11.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7295 12.1908 9.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2375 11.2964 10.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6726 9.8530 5.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 31 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 54 1 0 0 0 0 31 40 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 34 40 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 58 1 0 0 0 0 39 40 2 0 0 0 0 M END $$$$ 296_n OpenBabel05251116203D 24 24 0 0 0 0 0 0 0 0999 V2000 0.1767 0.4348 0.4963 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 0.7087 1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -0.2436 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 1.6301 2.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 1.2748 4.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8245 2.2787 4.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 2.0661 6.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 0.8464 6.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3285 0.6934 8.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 -0.1645 5.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 0.0466 4.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 1.2803 0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 2.5823 0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 0.6094 0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 0.0437 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 -0.2727 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 2.6621 2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 1.6661 2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1164 3.2620 4.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 2.8630 7.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 -0.2357 8.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4335 -1.1024 6.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 -0.7418 3.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 2.7057 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 24 1 0 0 0 0 M END $$$$ 297_n OpenBabel05251116203D 24 24 0 0 0 0 0 0 0 0999 V2000 0.1877 0.4255 0.5068 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 0.7024 1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 -0.2479 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 1.6200 2.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 1.2590 4.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 2.2625 4.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8126 2.0559 6.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 0.8454 6.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 0.7590 8.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -0.1607 6.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9465 -1.9295 6.7177 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 0.0369 4.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 1.2809 0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 2.5863 0.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 0.6147 0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 0.0456 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8108 -0.2924 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6202 2.6500 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8138 1.6677 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1336 3.2445 4.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 2.8602 7.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 -0.1445 8.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 -0.7397 3.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 2.7160 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 24 1 0 0 0 0 M END $$$$ 298_n OpenBabel05251116203D 29 29 0 0 0 0 0 0 0 0999 V2000 0.1000 0.5604 0.2453 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 0.7520 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 -0.2294 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 1.6221 2.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 1.1665 3.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 2.1255 4.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 1.8492 6.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2714 0.6098 6.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 0.4913 8.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 -0.6239 8.9725 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 -0.0415 10.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8229 -0.4287 8.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 -2.0349 8.7949 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 -0.3501 5.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 -0.0696 4.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 1.4156 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 2.7328 0.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1812 0.8321 0.3782 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 0.2613 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 -0.1897 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7858 2.5996 2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 1.8421 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0092 3.1210 4.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 2.6169 6.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 -0.6668 11.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 -0.8022 8.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5285 -1.3207 6.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5283 -0.8226 3.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8812 2.9888 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 15 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 29 1 0 0 0 0 M END $$$$ 299_n OpenBabel05251116203D 24 24 0 0 0 0 0 0 0 0999 V2000 0.1848 0.4106 0.4828 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 0.6913 1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 -0.2589 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 1.6043 2.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 1.2589 4.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 2.2531 4.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 2.0532 6.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 3.6339 7.5101 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 0.8619 6.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4716 0.7369 8.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 -0.1310 6.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 -1.8937 6.7545 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0461 0.0557 4.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0707 1.2857 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 2.5834 0.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 0.6364 0.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 0.0508 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 -0.3262 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 2.6421 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 1.6220 2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1888 3.2159 4.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 -0.1065 8.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4588 -0.7170 3.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7277 2.7306 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 24 1 0 0 0 0 M END $$$$ 300_n OpenBabel05251116203D 29 30 0 0 0 0 0 0 0 0999 V2000 0.0995 0.4943 0.2979 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8836 0.7044 1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 -0.2667 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 1.5834 2.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3239 1.2349 3.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 2.2564 4.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 2.1824 6.1488 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3459 1.0608 6.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4308 0.9846 8.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 2.0626 8.8282 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -0.1346 8.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 -1.1932 8.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 -1.1497 6.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 -0.0400 6.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 0.0607 4.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 1.3130 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 2.6342 0.4668 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0802 0.6636 0.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 0.1384 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -0.2191 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6045 2.6073 2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 1.6700 2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 3.2300 4.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 1.8066 9.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 -0.1772 9.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9347 -2.0510 8.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 -1.9919 6.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -0.7780 3.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8355 2.7999 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 15 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 29 1 0 0 0 0 M END $$$$ 301_n OpenBabel05251116203D 27 28 0 0 0 0 0 0 0 0999 V2000 0.0272 0.1683 0.3392 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 0.4913 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 -0.4477 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2096 1.3083 2.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 1.2815 3.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 2.2752 4.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 1.9305 5.9712 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 2.4820 6.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 0.7346 6.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 0.0384 7.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 -1.1832 7.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 -1.6895 6.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -0.9694 4.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1641 0.2758 4.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 1.2176 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2935 2.3441 1.8491 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7340 0.8466 0.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 0.0311 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 -0.7347 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 2.3514 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 0.9308 2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2685 3.2078 4.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 0.4329 8.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8164 -1.7447 8.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 -2.6494 6.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -1.3700 3.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0751 2.6966 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 27 1 0 0 0 0 M END $$$$ 302_n OpenBabel05251116203D 23 23 0 0 0 0 0 0 0 0999 V2000 0.2195 0.3297 0.5435 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 0.6298 1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 -0.3051 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 1.5736 2.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 1.2501 4.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 2.0474 5.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7544 1.3448 6.1777 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.8289 6.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 0.3171 5.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 0.1368 4.5704 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 0.1135 4.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0107 1.2256 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 2.4466 1.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 0.6836 -0.1026 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 0.0746 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7476 -0.5074 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 2.6179 2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9449 1.5537 2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 3.0981 5.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -0.3250 6.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 2.6994 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1909 -0.5635 3.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 -0.3428 4.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 21 1 0 0 0 0 22 10 1 0 0 0 0 23 10 1 0 0 0 0 M END $$$$ 303_n OpenBabel05251116203D 49 48 0 0 0 0 0 0 0 0999 V2000 -0.1928 0.1339 0.1897 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 0.5176 1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 -0.4079 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 1.3266 2.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 1.3118 3.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0766 2.4046 4.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 2.3905 5.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 3.5408 6.3454 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 3.7410 7.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6856 2.9594 8.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8803 5.0185 8.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9667 5.1962 9.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7128 6.4628 10.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8202 6.5206 11.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5818 7.7413 12.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 8.6541 11.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3194 7.7302 11.5369 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5261 7.7616 13.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1553 9.0156 14.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9908 9.0271 16.0924 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 1.2845 1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9391 2.5942 1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 0.7923 1.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9367 -0.0493 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 -0.7677 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3088 2.3609 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 0.8846 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 1.4409 4.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 0.3252 4.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 2.2696 3.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 3.3862 3.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2578 2.3871 6.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 1.4840 6.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 4.1742 5.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 4.9668 7.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 5.8713 7.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 5.2151 10.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4704 4.3219 10.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 6.4626 9.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1864 7.3537 9.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 6.5326 11.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 5.5965 11.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5886 9.0174 11.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4723 7.7101 13.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0100 6.8612 14.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2240 9.0760 14.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 9.9170 13.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 10.0927 16.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 2.9395 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 49 1 0 0 0 0 M END $$$$ 30_n OpenBabel05251116203D 112113 0 0 0 0 0 0 0 0999 V2000 -0.0482 -0.0147 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 -0.0207 1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 -0.0035 2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 -0.0330 2.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3441 0.0274 3.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 0.1635 4.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9045 0.3817 5.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 1.2363 6.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9320 -0.1425 6.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1163 0.0107 8.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5584 0.1383 8.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6528 0.3681 10.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5706 1.2181 10.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6680 -0.1526 10.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8323 0.0069 12.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2708 0.1385 13.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3604 0.3688 14.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2776 1.2191 15.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3746 -0.1532 15.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5377 0.0062 16.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9763 0.1389 17.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0652 0.3691 18.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9827 1.2195 19.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0795 -0.1542 19.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2407 0.0057 21.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6763 0.1434 21.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7499 0.3757 23.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6664 1.2287 23.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7516 -0.1512 23.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8888 0.0060 25.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3191 0.1435 25.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4051 0.3632 27.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3767 1.2588 28.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4002 -0.2217 28.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6740 -0.0529 29.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1097 -0.0332 30.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3402 -0.0276 31.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2271 -0.0198 32.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7206 -0.0062 32.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.9211 0.0065 33.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.8575 -0.0057 31.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.1699 -0.0054 31.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.2537 -0.0029 30.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.0321 -0.0025 29.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.7275 -0.0008 28.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.6359 0.0003 29.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2691 0.0225 29.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.1419 0.0949 28.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 -0.0115 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 -0.8981 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4748 0.8768 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 -0.0071 3.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 0.8898 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 -0.8849 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 -0.0480 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 0.9037 4.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 -0.8667 4.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 -0.7419 4.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2799 1.0048 3.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 1.0491 7.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0654 2.2956 6.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8393 1.0350 6.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6873 -0.7370 6.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5868 0.9159 8.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6302 -0.8461 8.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1104 -0.7736 8.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0614 0.9738 8.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4590 1.0359 11.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7909 2.2792 10.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5771 1.0057 10.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4315 -0.7482 10.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2990 0.9121 12.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3439 -0.8489 12.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8254 -0.7724 12.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7734 0.9747 12.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1649 1.0381 16.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4977 2.2801 15.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2846 1.0060 14.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1384 -0.7485 14.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0044 0.9113 17.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0502 -0.8497 17.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5311 -0.7718 17.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4780 0.9753 16.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8697 1.0379 20.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2031 2.2805 19.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9894 1.0070 19.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8432 -0.7496 19.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7060 0.9104 21.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7541 -0.8503 21.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2346 -0.7667 21.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1789 0.9797 21.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5444 1.0452 24.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8935 2.2888 23.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6751 1.0200 23.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5228 -0.7454 23.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3512 0.9063 25.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4042 -0.8554 25.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8785 -0.7617 25.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8203 0.9848 25.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2969 1.0902 29.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6232 2.3107 27.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3671 1.0694 27.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0770 -0.8835 27.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2180 0.8804 30.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1509 -0.8849 30.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.5848 -0.0116 33.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6043 0.8733 32.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5970 -0.9089 32.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.3526 -0.0044 32.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -25.2704 0.0003 31.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -24.8715 0.0001 28.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -22.5626 0.0033 27.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 52 1 0 0 0 0 3 53 1 0 0 0 0 3 54 1 0 0 0 0 4 5 1 0 0 0 0 4 55 1 0 0 0 0 5 6 1 0 0 0 0 5 56 1 0 0 0 0 5 57 1 0 0 0 0 6 7 1 0 0 0 0 6 58 1 0 0 0 0 6 59 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 60 1 0 0 0 0 8 61 1 0 0 0 0 8 62 1 0 0 0 0 9 10 1 0 0 0 0 9 63 1 0 0 0 0 10 11 1 0 0 0 0 10 64 1 0 0 0 0 10 65 1 0 0 0 0 11 12 1 0 0 0 0 11 66 1 0 0 0 0 11 67 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 68 1 0 0 0 0 13 69 1 0 0 0 0 13 70 1 0 0 0 0 14 15 1 0 0 0 0 14 71 1 0 0 0 0 15 16 1 0 0 0 0 15 72 1 0 0 0 0 15 73 1 0 0 0 0 16 17 1 0 0 0 0 16 74 1 0 0 0 0 16 75 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 76 1 0 0 0 0 18 77 1 0 0 0 0 18 78 1 0 0 0 0 19 20 1 0 0 0 0 19 79 1 0 0 0 0 20 21 1 0 0 0 0 20 80 1 0 0 0 0 20 81 1 0 0 0 0 21 22 1 0 0 0 0 21 82 1 0 0 0 0 21 83 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 84 1 0 0 0 0 23 85 1 0 0 0 0 23 86 1 0 0 0 0 24 25 1 0 0 0 0 24 87 1 0 0 0 0 25 26 1 0 0 0 0 25 88 1 0 0 0 0 25 89 1 0 0 0 0 26 27 1 0 0 0 0 26 90 1 0 0 0 0 26 91 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 92 1 0 0 0 0 28 93 1 0 0 0 0 28 94 1 0 0 0 0 29 30 1 0 0 0 0 29 95 1 0 0 0 0 30 31 1 0 0 0 0 30 96 1 0 0 0 0 30 97 1 0 0 0 0 31 32 1 0 0 0 0 31 98 1 0 0 0 0 31 99 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33100 1 0 0 0 0 33101 1 0 0 0 0 33102 1 0 0 0 0 34 35 1 0 0 0 0 34103 1 0 0 0 0 35 36 1 0 0 0 0 35104 1 0 0 0 0 35105 1 0 0 0 0 36 47 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38106 1 0 0 0 0 38107 1 0 0 0 0 38108 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 46 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42109 1 0 0 0 0 43 44 1 0 0 0 0 43110 1 0 0 0 0 44 45 2 0 0 0 0 44111 1 0 0 0 0 45 46 1 0 0 0 0 45112 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 M END $$$$ 304_n OpenBabel05251116203D 27 26 0 0 0 0 0 0 0 0999 V2000 -0.2030 0.1689 0.2044 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 0.5191 1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 -0.4191 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 1.3253 2.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 1.3102 3.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 2.4043 4.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 2.3884 5.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 3.5239 6.3346 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 3.7958 7.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 4.9300 7.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 3.1712 8.6144 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1027 1.2654 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9759 2.5831 1.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 0.7507 1.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 -0.0448 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 -0.7094 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 2.3595 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 0.8794 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 1.4400 4.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 0.3263 4.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 2.2782 3.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 3.3858 4.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2562 2.4078 6.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 1.4784 6.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4055 4.1842 5.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 5.0437 8.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8962 2.9111 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 26 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 27 1 0 0 0 0 M END $$$$ 305_n OpenBabel05251116203D 25 24 0 0 0 0 0 0 0 0999 V2000 -0.2736 0.2636 0.1764 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8237 0.5191 1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 -0.4468 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 1.2462 2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 1.2684 3.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 2.3761 4.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 2.3828 5.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 3.5391 6.2445 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 3.5754 7.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 3.4898 5.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 4.4320 5.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 1.2932 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 2.5822 1.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 0.8238 1.5379 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 -0.1547 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 -0.4338 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 2.2696 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1841 0.7200 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 1.4254 4.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 0.2912 4.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0239 2.2367 3.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6574 3.3460 3.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 2.4909 6.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 1.4830 6.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8894 2.8647 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ 306_n OpenBabel05251116203D 50 52 0 0 0 0 0 0 0 0999 V2000 -0.2807 0.7206 0.0619 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 0.7554 1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.2654 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0419 1.0728 1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 1.0460 3.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 2.0863 3.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0469 3.0836 3.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7708 2.0194 3.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5588 1.8701 5.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5330 2.5790 5.8114 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 1.1591 5.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 1.7444 2.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 1.6548 3.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 0.6461 3.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 2.7612 4.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 3.1189 5.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.7262 5.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 1.7850 6.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2568 1.4994 6.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 1.7684 7.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 0.8067 5.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 0.2889 5.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 -0.1705 5.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6463 3.9266 6.2153 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 3.9883 7.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 4.7959 7.9544 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2363 5.3175 6.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2358 6.2665 6.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9380 6.9258 7.5151 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4970 6.5909 5.2256 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7661 5.9966 4.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 5.1111 4.3946 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5529 4.8015 5.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 0.2341 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 0.1790 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 0.2892 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3094 2.0173 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 1.2360 3.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 0.0312 3.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2561 2.8999 3.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3456 1.3096 3.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3860 2.3874 6.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2353 2.7679 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 1.5645 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 0.8914 6.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 -1.0170 4.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 3.4162 8.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2973 7.8098 7.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 6.9498 8.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0263 6.2620 3.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 46 1 0 0 0 0 24 33 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 33 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 33 2 0 0 0 0 M END $$$$ 307_n OpenBabel05251116203D 38 37 0 0 0 0 0 0 0 0999 V2000 -0.1971 0.1964 0.3228 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 0.5129 1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 -0.4276 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2519 1.2563 2.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1071 1.4016 3.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 2.4579 4.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 2.7394 5.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 3.5642 5.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 3.7710 5.1755 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3193 4.1392 7.2159 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 5.4597 7.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 5.4792 7.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 6.5542 6.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7468 7.9042 6.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 8.7213 5.9437 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3974 8.3093 7.9275 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8667 5.6900 9.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 6.0653 9.5445 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8807 5.5908 9.7576 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1006 1.2676 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9687 2.6016 1.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1839 0.7352 1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9507 -0.0672 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 -0.6330 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4621 2.2482 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 0.7016 2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 1.6833 4.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 0.4337 4.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1193 2.1064 3.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 3.3925 3.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5431 2.8402 6.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1081 4.3629 5.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 3.9404 7.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0692 6.3298 5.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 6.6144 7.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 9.5703 6.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 6.3487 10.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8729 2.9097 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 20 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 36 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 37 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 38 1 0 0 0 0 M END $$$$ 308_n OpenBabel05251116203D 29 28 0 0 0 0 0 0 0 0999 V2000 -1.1369 0.9158 0.4189 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 0.7417 1.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3929 -0.2854 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 1.0989 2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2696 1.3589 4.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 2.7757 4.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1562 2.5875 5.5444 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3845 3.2792 5.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 3.8824 6.9309 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 3.1602 4.9459 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8838 4.0017 4.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 2.9274 5.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2747 1.6063 2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 2.1036 1.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 1.9837 3.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 -0.0145 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 1.2384 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 1.9348 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 0.2246 2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 1.1839 4.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 0.5919 4.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 3.3930 3.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 3.3154 4.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 2.4794 6.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 4.5679 6.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 4.0356 7.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 1.7643 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1421 3.3727 4.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4615 2.2260 4.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 27 1 0 0 0 0 28 10 1 0 0 0 0 29 10 1 0 0 0 0 M END $$$$ 309_n OpenBabel05251116203D 25 24 0 0 0 0 0 0 0 0999 V2000 -0.2370 0.2062 0.2552 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8105 0.5352 1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 -0.4044 2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2385 1.2843 2.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 1.3123 3.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0389 2.4097 4.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 2.5029 5.7927 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 3.4602 6.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 3.2783 7.6931 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4669 4.3805 5.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 1.3064 1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 2.6323 1.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 0.7915 1.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9937 -0.0475 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 -0.6304 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 2.3069 2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 0.7755 2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 1.4649 4.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4417 0.3344 4.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0463 2.2083 3.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 3.3854 3.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 1.6424 6.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3308 2.8516 8.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5051 4.0823 8.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 2.9548 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 25 1 0 0 0 0 M END $$$$ 310_n OpenBabel05251116203D 20 19 0 0 0 0 0 0 0 0999 V2000 -0.2530 0.1847 0.2616 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8682 0.5937 1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 -0.3114 2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 1.3038 2.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 1.1655 3.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 1.9490 4.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 2.3865 5.7614 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 2.1422 3.9049 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 1.4484 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 2.7767 1.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2314 1.0038 1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9953 0.0070 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 -0.7177 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 2.3642 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 0.8583 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8276 1.4881 4.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 0.1120 4.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 2.1290 6.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 2.8311 6.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 3.1590 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 20 1 0 0 0 0 M END $$$$ 311_n OpenBabel05251116203D 53 55 0 0 0 0 0 0 0 0999 V2000 -0.3537 0.4098 0.2728 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7988 0.4647 1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 -0.4845 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 0.6042 2.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2197 0.1140 4.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 0.8897 4.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 1.8169 5.6018 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0147 0.7482 4.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8773 1.5810 1.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0173 1.4008 1.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 2.7924 2.3776 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3426 4.0433 2.9436 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 5.2257 2.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7320 3.9048 2.5699 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 3.9021 4.5746 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 4.7958 5.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 5.1858 6.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 5.4131 6.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2135 6.3723 7.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 6.5431 8.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 7.1024 8.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 5.1215 9.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 4.8309 9.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 5.0187 9.9659 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 4.2086 7.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7063 3.6535 7.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7102 3.2701 7.9872 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1053 7.4042 9.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3509 7.6408 10.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1086 8.7031 10.5253 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3779 9.1774 9.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0563 10.3169 8.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6065 11.2959 9.6028 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1319 10.5199 7.4463 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5555 9.6174 6.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8603 8.5213 6.9677 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8002 8.3583 8.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1834 0.2626 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -0.4311 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 1.6275 2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 -0.0009 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1685 0.1530 4.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 -0.9381 4.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 2.2531 6.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 3.0326 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0732 4.3566 5.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 5.7239 4.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 4.5202 9.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 2.6758 8.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9274 7.0343 11.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6945 12.1713 9.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1722 11.3326 10.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 9.8054 5.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 44 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 28 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 49 1 0 0 0 0 28 37 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 31 37 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 53 1 0 0 0 0 36 37 2 0 0 0 0 M END $$$$ 312_n OpenBabel05251116203D 19 18 0 0 0 0 0 0 0 0999 V2000 -0.3031 0.2550 0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 0.6083 1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 -0.3176 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 1.2632 2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0317 1.0754 3.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1176 1.9338 4.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 2.4608 5.7165 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 2.1198 4.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1154 1.4825 1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8801 2.8086 1.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2376 1.0530 1.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 0.0030 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 -0.5942 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 2.3291 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 0.7981 2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 1.3224 4.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 0.0307 4.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 2.9425 6.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 3.2004 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ 313_n OpenBabel05251116203D 30 29 0 0 0 0 0 0 0 0999 V2000 -0.2393 0.2499 0.2733 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 0.6077 1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 -0.3117 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 1.2685 2.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 1.1703 3.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 1.9779 4.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 1.9115 3.9524 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 2.9195 5.9211 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 4.2077 5.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 4.8750 7.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 4.1502 7.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 5.3911 7.8319 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7218 6.0149 6.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 6.9578 7.7248 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 6.1189 5.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1117 1.4695 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 2.7961 1.3833 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1563 1.0349 0.7512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 -0.0509 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -0.5672 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 2.3163 2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1239 0.7609 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 1.4937 4.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 0.1270 4.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 3.7686 5.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9536 4.9519 5.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9692 5.9340 8.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 6.0648 7.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4234 7.5968 7.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8318 3.1577 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 29 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 30 1 0 0 0 0 M END $$$$ 31_n OpenBabel05251116203D 136136 0 0 0 0 0 0 0 0999 V2000 -0.0067 0.0000 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 0.0000 1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 0.0000 2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 0.0000 3.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 -0.0000 4.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -0.0000 5.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 -0.0000 6.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3677 -0.0000 7.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8006 -0.0000 8.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8229 0.0000 9.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2563 0.0002 10.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2817 0.0009 11.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 0.0024 12.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7513 0.0043 13.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1915 0.0033 14.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2365 -0.0226 15.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6726 -0.0612 16.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7042 -0.3475 18.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7577 -0.8528 18.6099 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8920 -0.0289 18.6517 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9745 -0.0289 20.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4239 -0.9064 20.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2737 1.2387 20.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2239 1.3424 22.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3988 2.4527 22.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9147 3.3334 22.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3852 2.6228 23.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6775 3.8147 24.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2678 4.6713 23.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6369 3.8911 25.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0433 5.1213 26.2368 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2645 3.9099 23.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8024 4.8800 23.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3852 2.9319 24.2203 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4629 3.7016 22.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1686 4.4630 21.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2706 3.9436 21.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4337 3.7271 19.7044 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9368 3.8000 19.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8626 2.3765 19.4105 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1709 4.8385 19.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0218 2.2327 21.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0443 2.0933 21.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5933 1.0329 22.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4417 -0.1263 20.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9101 -0.9986 20.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1389 1.0336 20.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5771 -0.2719 22.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6486 0.0149 22.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6259 -0.0283 24.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0456 -0.0213 24.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0483 -0.0101 26.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4802 -0.0031 27.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5025 -0.0005 28.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9364 0.0001 29.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9590 0.0001 30.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3921 0.0000 31.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4139 0.0000 32.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8469 0.0000 33.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8662 0.0000 34.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2961 -0.0000 35.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3124 -0.0000 36.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 -0.0000 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 -0.8872 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 0.8872 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 -0.8826 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 0.8826 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9729 0.8824 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9729 -0.8824 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 -0.8827 3.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 0.8827 3.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4237 0.8826 3.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4237 -0.8826 3.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -0.8826 6.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 0.8826 6.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 0.8826 5.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 -0.8826 5.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8356 -0.8826 8.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8356 0.8826 8.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 0.8826 7.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 -0.8826 7.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2903 -0.8826 10.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 0.8826 10.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7869 0.8826 9.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7869 -0.8824 9.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7491 -0.8820 12.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7477 0.8830 12.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2461 0.8842 11.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2460 -0.8806 11.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2182 -0.8784 14.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2178 0.8860 14.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7186 0.8903 14.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7175 -0.8753 14.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6742 -0.8952 16.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7204 0.8614 16.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1723 0.8923 16.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2395 -0.8576 16.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5342 0.6051 18.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2565 1.2085 20.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7498 2.1385 20.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6542 3.8539 26.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0845 3.0496 26.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9272 5.0623 27.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6975 2.7219 23.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9495 3.3495 18.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2849 0.3928 21.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9821 1.0819 20.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6729 -0.6003 22.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5787 0.3305 22.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0873 -0.9154 24.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0907 0.8568 24.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5828 0.8645 24.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5942 -0.8998 24.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5155 -0.8903 26.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5145 0.8756 26.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0107 0.8806 26.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0170 -0.8839 26.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9720 -0.8829 28.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9717 0.8827 28.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4680 0.8826 28.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4684 -0.8824 28.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4277 -0.8825 31.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4277 0.8827 31.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9235 0.8827 30.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9235 -0.8826 30.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8820 -0.8825 33.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8820 0.8826 33.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3783 0.8827 32.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3783 -0.8827 32.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3328 -0.8824 35.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3328 0.8824 35.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8324 0.8826 34.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8324 -0.8826 34.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3426 -0.0000 37.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8082 -0.8872 37.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8082 0.8872 37.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 1 65 1 0 0 0 0 2 3 1 0 0 0 0 2 66 1 0 0 0 0 2 67 1 0 0 0 0 3 4 1 0 0 0 0 3 68 1 0 0 0 0 3 69 1 0 0 0 0 4 5 1 0 0 0 0 4 70 1 0 0 0 0 4 71 1 0 0 0 0 5 6 1 0 0 0 0 5 72 1 0 0 0 0 5 73 1 0 0 0 0 6 7 1 0 0 0 0 6 74 1 0 0 0 0 6 75 1 0 0 0 0 7 8 1 0 0 0 0 7 76 1 0 0 0 0 7 77 1 0 0 0 0 8 9 1 0 0 0 0 8 78 1 0 0 0 0 8 79 1 0 0 0 0 9 10 1 0 0 0 0 9 80 1 0 0 0 0 9 81 1 0 0 0 0 10 11 1 0 0 0 0 10 82 1 0 0 0 0 10 83 1 0 0 0 0 11 12 1 0 0 0 0 11 84 1 0 0 0 0 11 85 1 0 0 0 0 12 13 1 0 0 0 0 12 86 1 0 0 0 0 12 87 1 0 0 0 0 13 14 1 0 0 0 0 13 88 1 0 0 0 0 13 89 1 0 0 0 0 14 15 1 0 0 0 0 14 90 1 0 0 0 0 14 91 1 0 0 0 0 15 16 1 0 0 0 0 15 92 1 0 0 0 0 15 93 1 0 0 0 0 16 17 1 0 0 0 0 16 94 1 0 0 0 0 16 95 1 0 0 0 0 17 18 1 0 0 0 0 17 96 1 0 0 0 0 17 97 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 98 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 23 24 1 0 0 0 0 23 99 1 0 0 0 0 23100 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 30 31 1 0 0 0 0 30101 1 0 0 0 0 30102 1 0 0 0 0 31103 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 34104 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 42 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 38 41 2 0 0 0 0 39105 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44106 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 47107 1 0 0 0 0 48 49 2 0 0 0 0 48108 1 0 0 0 0 49 50 1 0 0 0 0 49109 1 0 0 0 0 50 51 1 0 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 51 52 1 0 0 0 0 51112 1 0 0 0 0 51113 1 0 0 0 0 52 53 1 0 0 0 0 52114 1 0 0 0 0 52115 1 0 0 0 0 53 54 1 0 0 0 0 53116 1 0 0 0 0 53117 1 0 0 0 0 54 55 1 0 0 0 0 54118 1 0 0 0 0 54119 1 0 0 0 0 55 56 1 0 0 0 0 55120 1 0 0 0 0 55121 1 0 0 0 0 56 57 1 0 0 0 0 56122 1 0 0 0 0 56123 1 0 0 0 0 57 58 1 0 0 0 0 57124 1 0 0 0 0 57125 1 0 0 0 0 58 59 1 0 0 0 0 58126 1 0 0 0 0 58127 1 0 0 0 0 59 60 1 0 0 0 0 59128 1 0 0 0 0 59129 1 0 0 0 0 60 61 1 0 0 0 0 60130 1 0 0 0 0 60131 1 0 0 0 0 61 62 1 0 0 0 0 61132 1 0 0 0 0 61133 1 0 0 0 0 62134 1 0 0 0 0 62135 1 0 0 0 0 62136 1 0 0 0 0 M END $$$$ 314_n OpenBabel05251116203D 23 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Be 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 19 1 0 0 0 0 M END $$$$ 315_n OpenBabel05251116203D 16 15 0 0 0 0 0 0 0 0999 V2000 -0.6480 -0.0752 0.3655 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8043 0.4448 1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -0.4189 2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3777 1.3346 2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 1.3137 3.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 1.6105 4.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5891 1.0672 4.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 1.1580 1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 2.4896 2.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 0.6299 1.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 0.6860 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 -0.4912 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 2.3683 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 0.9412 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 1.5584 5.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9979 2.7446 2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 16 1 0 0 0 0 M END $$$$ 316_n OpenBabel05251116203D 50 52 0 0 0 0 0 0 0 0999 V2000 -0.3827 0.1266 0.2767 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 0.4562 1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 -0.4840 2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5488 1.2830 2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 1.0939 3.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 0.6359 4.4111 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8831 1.3790 4.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 1.2747 1.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 1.3325 0.9822 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9995 1.8687 3.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 3.3179 3.3338 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4102 4.2788 2.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 3.6823 2.8212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 3.5122 4.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 4.6463 5.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 5.1566 6.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5056 5.4231 6.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 6.3495 7.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1852 6.6969 8.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 7.2859 8.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 5.3608 9.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 5.1054 9.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 5.4185 10.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 4.3089 8.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 3.6976 7.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 3.4631 8.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2439 7.5993 8.8676 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5327 7.9122 10.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2793 8.9924 10.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4975 9.3985 8.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1524 10.5157 8.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7213 11.5354 9.1811 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1899 10.6460 7.0795 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5916 9.6989 6.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9043 8.6208 6.7444 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8941 8.5250 8.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2785 -0.0039 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 -0.7719 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 2.3533 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4689 0.9963 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 0.7091 5.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 5.2060 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 4.4468 5.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 5.4779 4.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 4.7669 9.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 2.8142 9.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1463 7.3445 11.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8159 12.3816 8.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3006 11.6265 10.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6665 9.8295 5.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 41 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 42 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 46 1 0 0 0 0 27 36 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 30 36 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 50 1 0 0 0 0 35 36 2 0 0 0 0 M END $$$$ 317_n OpenBabel05251116203D 46 48 0 0 0 0 0 0 0 0999 V2000 -0.0489 0.2944 0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 0.5233 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 -0.4554 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2694 1.2864 2.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 1.1539 3.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 2.4996 4.3529 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 2.2146 6.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1359 2.9379 6.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 2.4602 6.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 2.7441 8.3691 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7149 3.6009 9.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6809 3.0835 9.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8411 4.8688 8.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 5.7220 8.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 5.2682 8.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 4.4573 6.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 4.9228 6.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 4.8538 5.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 3.7589 10.4703 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 4.7139 11.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4635 4.4233 12.5966 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7803 3.2251 12.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2768 2.3600 13.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 2.5726 14.8924 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 1.2211 13.1414 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5545 0.9643 11.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0262 1.6912 10.7981 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 2.8136 11.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0015 1.2940 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 2.5981 0.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 0.8226 1.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 0.0872 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 -0.5459 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 2.3448 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 0.8774 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 1.1953 4.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5729 0.1907 3.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 2.4779 6.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1813 1.1385 6.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 5.1440 7.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 5.7530 5.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 5.5791 11.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3349 1.7019 15.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 3.1462 15.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 0.0503 11.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 3.0267 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 29 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 41 1 0 0 0 0 19 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 28 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 46 1 0 0 0 0 M END $$$$ 318_n OpenBabel05251116203D 17 16 0 0 0 0 0 0 0 0999 V2000 -0.3129 0.3803 0.2106 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 0.6101 1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.3756 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2123 1.3375 2.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 1.0292 3.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 2.1862 4.7496 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 1.2400 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3714 2.5687 1.6108 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 0.5657 1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 0.1088 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 -0.4541 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 2.4165 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 0.9710 2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 1.0991 4.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2616 0.0098 4.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8816 1.6222 5.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 3.0395 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 17 1 0 0 0 0 M END $$$$ 319_n OpenBabel05251116203D 46 48 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0079 0.0000 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 1.2575 1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 1.2575 3.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6404 2.8415 4.1699 Se 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 2.2981 6.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9306 3.3442 6.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 3.4206 6.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6993 2.9437 8.3141 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2963 3.9778 9.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 4.0393 8.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5709 5.2052 8.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0172 5.9783 8.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 4.8381 7.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 4.7985 6.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 5.2035 7.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 4.7618 5.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1196 3.6718 10.5278 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 4.5890 11.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3472 4.0660 12.7902 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 2.8051 12.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 2.0348 13.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 2.5135 15.0921 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 0.7738 13.5277 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1869 0.3237 12.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6384 1.1060 11.0875 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 2.5714 11.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 1.2575 1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8566 1.4838 3.3892 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0128 1.4702 1.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 -0.0000 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 -0.8287 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7338 1.2575 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 2.1302 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 1.2574 3.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 0.3846 3.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2747 2.2217 6.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 1.3490 6.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 5.6454 6.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 5.6770 5.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 5.4785 11.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 1.8392 15.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 2.5767 15.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 -0.5933 12.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 2.3030 3.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 29 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 41 1 0 0 0 0 19 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 28 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 46 1 0 0 0 0 M END $$$$ 320_n OpenBabel05251116203D 20 19 0 0 0 0 0 0 0 0999 V2000 -0.2332 0.7082 0.1569 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 0.4751 1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -0.6056 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 0.9769 2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 2.3944 2.3649 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5398 1.1729 2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 1.1050 3.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5168 2.2223 4.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 2.8761 5.2355 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6180 2.5486 3.7921 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 0.3220 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 0.1924 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 0.5423 3.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 0.6741 1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 2.7486 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 0.7084 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 2.2201 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 1.1952 4.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 0.1497 4.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5723 3.5977 5.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 20 1 0 0 0 0 M END $$$$ 321_n OpenBabel05251116203D 15 14 0 0 0 0 0 0 0 0999 V2000 -0.5389 0.3469 0.2560 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 0.4912 1.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -0.5127 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 1.1308 2.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 0.6683 3.6018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 1.2029 2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 2.2927 2.8846 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0316 0.7857 1.6386 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 0.0774 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0592 -0.4509 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 2.2230 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 0.8596 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1062 -0.2893 3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 2.9816 2.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8729 2.6845 3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END $$$$ 322_n OpenBabel05251116203D 50 52 0 0 0 0 0 0 0 0999 V2000 -0.9717 -0.2608 0.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 0.3636 1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4737 -0.4464 2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 1.1951 1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 1.4479 2.9359 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 1.1861 2.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 0.9036 2.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 2.2109 3.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3707 2.6834 4.0623 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 2.5719 5.5747 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4643 1.2402 6.1601 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 2.4818 5.6494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4433 3.7436 6.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 3.7944 7.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 4.5161 8.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0696 4.0345 8.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7856 4.4278 10.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 5.3289 10.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6871 4.8112 10.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8113 6.5322 9.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2505 7.4032 10.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1739 6.9372 9.5329 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2054 6.0167 8.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2103 6.4520 8.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0536 6.3343 7.2988 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3628 5.6153 12.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8774 6.6610 12.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 6.5201 14.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 5.3246 14.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5515 4.5875 15.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7853 4.9743 16.6169 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9211 3.4101 15.0944 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 2.9975 13.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 3.5944 12.6866 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 4.7603 12.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 0.4312 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 -0.6549 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 2.1634 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 0.6756 1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 0.5903 3.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 2.2083 3.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 0.7694 6.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 4.2744 7.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 2.7767 8.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3967 6.7369 8.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7315 7.1672 6.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4279 7.4782 12.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7525 4.1775 17.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5808 5.5972 16.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 2.0574 13.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 42 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 46 1 0 0 0 0 26 35 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 29 35 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 50 1 0 0 0 0 34 35 2 0 0 0 0 M END $$$$ 323_n OpenBabel05251116203D 48 50 0 0 0 0 0 0 0 0999 V2000 -0.6741 -0.4235 0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5516 0.1735 1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4569 -0.6536 2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6742 1.0928 1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 1.2306 3.0872 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8196 0.9635 2.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 0.9158 1.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 1.7078 3.2132 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 3.2312 3.4007 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 4.1285 2.7612 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6890 3.2300 3.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 3.4768 5.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 4.5679 5.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 5.0555 6.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 5.3642 6.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 6.2020 7.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 6.5035 8.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 7.0940 8.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 5.1398 9.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7865 4.8463 9.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7927 5.1705 10.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 4.1439 8.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5964 3.5295 7.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 3.2999 8.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 7.3855 9.0852 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3974 7.6563 10.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1392 8.7350 10.5595 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3815 9.1833 9.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0417 10.3181 8.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5926 11.3170 9.5646 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1006 10.4906 7.4278 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5166 9.5667 6.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8276 8.4764 7.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7972 8.3383 8.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 0.2921 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1937 -0.8830 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4754 2.0941 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 0.6888 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2362 0.3420 3.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 1.7352 3.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 4.3086 5.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7945 5.4213 4.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 4.5598 9.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8934 2.5759 8.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9965 7.0617 11.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6840 12.1800 9.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1531 11.3756 10.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6056 9.7286 5.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 44 1 0 0 0 0 25 34 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 34 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 48 1 0 0 0 0 33 34 2 0 0 0 0 M END $$$$ 32_n OpenBabel05251116203D 50 49 0 0 0 0 0 0 0 0999 V2000 -0.0217 -0.0001 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -0.0004 1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 -0.0008 2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -0.0012 3.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 -0.0008 4.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 0.0018 5.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3499 0.0069 6.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3749 0.0139 7.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8082 0.0218 8.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 0.0159 9.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.0170 10.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2864 -0.0420 11.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 -0.0247 12.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 -0.1209 13.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1687 -0.0739 14.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1969 -0.1517 15.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4356 0.0559 16.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2654 -0.3821 16.6763 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0549 0.0001 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 -0.8874 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4788 0.8873 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5326 -0.8828 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 0.8821 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 0.8815 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9673 -0.8832 1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9257 -0.8839 3.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 0.8812 3.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4228 0.8813 3.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4228 -0.8837 3.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3874 -0.8819 6.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 0.8831 6.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8804 0.8885 5.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -0.8766 5.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 -0.8694 8.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 0.8956 8.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3348 0.9090 7.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3454 -0.8562 7.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 -0.8689 10.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 0.8963 10.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7828 0.9203 9.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8094 -0.8432 9.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7785 -0.9531 12.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7297 0.8093 12.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2173 0.8984 12.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2826 -0.8620 11.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2554 -1.0520 14.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1565 0.7011 14.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6446 0.8650 14.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7495 -0.9136 14.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3225 -0.0251 17.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 50 1 0 0 0 0 M END $$$$ 324_n OpenBabel05251116203D 14 13 0 0 0 0 0 0 0 0999 V2000 -0.7504 -0.3421 0.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 0.3790 1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 -0.3649 2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4865 1.4493 1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1003 1.5972 2.9905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9418 1.0656 2.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9135 1.6514 3.3183 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 1.1467 1.4125 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.2890 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1665 -0.6454 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 2.4283 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 1.1642 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 1.8029 3.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 2.0288 3.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 14 1 0 0 0 0 M END $$$$ 325_n OpenBabel05251116203D 26 26 0 0 0 0 0 0 0 0999 V2000 -0.2330 -0.0941 0.3614 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 0.8978 1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 1.2487 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 2.1210 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7646 2.4903 2.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 3.9934 2.5485 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 4.1392 4.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 4.0387 2.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3576 5.0880 2.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2793 0.2460 2.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 0.3499 4.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 1.3548 5.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 0.9869 6.4481 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 1.5179 7.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 -0.2241 6.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 -0.6385 5.1635 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 -0.4148 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 -0.9204 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7802 1.8946 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 2.9628 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 4.9766 4.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3252 3.5449 2.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 0.0356 2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 1.2282 3.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 2.2813 4.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 -0.7435 7.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 M END $$$$ 326_n OpenBabel05251116203D 58 61 0 0 0 0 0 0 0 0999 V2000 -0.2682 0.2745 0.6555 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 1.1226 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 1.2041 2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 2.5246 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 3.4847 2.4144 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 4.0838 3.0693 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 5.5944 2.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 3.3495 2.8179 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 4.2839 4.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 4.5569 5.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1151 5.0697 6.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0425 5.3014 6.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7948 6.2831 7.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7221 6.3489 8.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 6.7399 8.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9053 4.9012 9.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9690 4.6814 9.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 4.6041 10.3079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 4.0637 7.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1301 3.3135 7.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 3.3858 8.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6984 7.2655 9.2123 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8838 7.3906 10.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7129 8.3604 10.8834 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0882 8.8918 9.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9231 9.9768 9.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5542 10.7502 10.3221 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0898 10.3033 8.0534 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4615 9.5490 7.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6312 8.5013 7.3102 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4791 8.2226 8.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 0.5851 2.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6312 0.0913 4.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 0.2759 5.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1182 -0.2101 6.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 -0.9068 6.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -1.1141 5.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 -0.6244 4.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 0.0014 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 -0.5814 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 2.4891 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 2.8597 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 6.0219 2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1666 3.6174 5.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2706 5.2854 4.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2562 4.5566 10.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 2.6792 8.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 6.7538 11.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7146 11.6968 10.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1467 10.6315 11.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6511 9.8272 6.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8182 -0.2045 2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8490 1.3935 3.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 0.7973 5.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.0519 7.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 -1.2920 7.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8285 -1.6715 5.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -0.8304 3.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 32 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 43 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 47 1 0 0 0 0 22 31 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 25 31 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 37 2 0 0 0 0 36 56 1 0 0 0 0 37 38 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 M END $$$$ 327_n OpenBabel05251116203D 19 18 0 0 0 0 0 0 0 0999 V2000 0.3777 0.3507 0.3526 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 0.5042 1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 -0.5101 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 1.2822 2.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 1.7142 3.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 2.9864 4.3249 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 2.8214 5.8975 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 2.5917 3.7955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 4.3317 3.8887 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 1.1097 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 1.8003 1.4256 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 0.8964 -0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 0.4331 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7474 -0.5981 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 0.3342 3.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 2.2287 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4693 3.6507 6.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1413 3.2829 4.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 1.9011 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ 328_n OpenBabel05251116203D 48 50 0 0 0 0 0 0 0 0999 V2000 -0.6585 -0.4062 0.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 0.1789 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5342 -0.6717 2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 0.9540 1.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 1.0391 3.5227 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 1.0656 1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8316 0.9717 1.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 1.9474 3.0795 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 3.3705 3.3202 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 4.3881 2.7214 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7530 3.2423 2.9906 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 3.5475 4.9411 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 4.6102 5.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 5.0690 6.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 5.3505 6.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2647 6.2316 7.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0698 6.5048 8.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 7.0842 8.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 5.1294 9.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8028 4.8407 9.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 5.1295 10.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7104 4.1475 8.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6051 3.5309 7.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 3.3009 8.3397 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1153 7.3858 9.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3784 7.6492 10.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1273 8.7225 10.5565 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3725 9.1730 9.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0380 10.3053 8.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5929 11.2996 9.5677 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0972 10.4814 7.4286 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5105 9.5621 6.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8176 8.4740 7.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7840 8.3341 8.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 0.3079 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 -0.8812 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 1.9822 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 0.4769 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 0.1419 4.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 2.0445 3.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 4.3303 5.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9148 5.4808 4.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 4.5611 9.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 2.6095 8.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9745 7.0527 11.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6780 12.1661 9.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1604 11.3509 10.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6003 9.7260 5.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 44 1 0 0 0 0 25 34 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 34 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 48 1 0 0 0 0 33 34 2 0 0 0 0 M END $$$$ 329_n OpenBabel05251116203D 14 13 0 0 0 0 0 0 0 0999 V2000 -0.5191 -0.2892 0.4877 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6863 0.4648 1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 -0.2446 2.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 1.6686 1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 2.1154 3.5045 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1699 0.8882 1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 1.8846 2.8095 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 0.3641 1.3352 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 0.2778 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 -0.5779 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 2.5564 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 1.4696 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0724 1.1529 4.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 2.2742 3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 14 1 0 0 0 0 M END $$$$ 330_n OpenBabel05251116203D 15 14 0 0 0 0 0 0 0 0999 V2000 -0.7232 -0.1584 0.3516 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 0.3402 1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -0.5420 2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4773 1.2285 2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 1.0769 3.8167 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 1.4051 4.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 2.2780 4.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 1.0445 2.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9735 2.1545 2.7806 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 0.6720 1.6677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 0.6054 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1408 -0.6553 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3052 2.2864 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 0.9072 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 2.4644 2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 15 1 0 0 0 0 M END $$$$ 331_n OpenBabel05251116203D 16 15 0 0 0 0 0 0 0 0999 V2000 -0.4326 0.2164 0.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 0.4175 1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8226 -0.5663 2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 1.2471 2.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 1.1479 3.9977 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5052 2.0461 4.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6815 1.6258 4.4639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 -0.1517 4.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 1.1187 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 2.0927 2.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 0.8765 0.9992 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 -0.0557 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1877 -0.5864 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 2.3118 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 0.9020 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0231 2.5001 2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ 332_n OpenBabel05251116203D 15 14 0 0 0 0 0 0 0 0999 V2000 -0.4838 -0.2964 0.5197 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 0.4547 1.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 -0.2492 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 1.6139 1.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 2.0859 3.5673 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 2.4549 4.2135 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 0.8986 1.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 2.0743 2.4187 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1405 0.2346 1.3418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 0.3099 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -0.6082 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 2.5006 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 1.3324 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 1.9411 5.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 2.4774 2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ 333_n OpenBabel05251116203D 16 15 0 0 0 0 0 0 0 0999 V2000 -0.6456 -0.1571 0.4168 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 0.3982 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 -0.4577 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 1.3102 2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6617 1.1155 3.9569 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 1.7212 4.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 2.1420 4.3365 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 1.0528 1.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 2.2708 2.3802 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 0.5124 1.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 0.5810 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2555 -0.6248 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1193 2.3690 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 1.0234 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6728 1.9048 5.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 2.5274 2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 16 1 0 0 0 0 M END $$$$ 33_n OpenBabel05251116203D 54 53 0 0 0 0 0 0 0 0999 V2000 -0.0310 -0.0000 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -0.0000 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 0.0000 2.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 -0.0000 3.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8755 -0.0000 4.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8936 0.0000 5.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -0.0000 6.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3468 -0.0000 7.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7806 0.0000 8.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -0.0000 9.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2465 0.0000 10.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2823 -0.0000 11.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7207 0.0000 12.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7610 -0.0000 13.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1997 0.0000 14.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2404 -0.0000 15.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9252 0.0001 16.4982 S 0 0 0 0 0 0 0 0 0 0 0 0 11.6010 0.0000 18.0801 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5593 1.2644 16.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5593 -1.2644 16.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 -0.0000 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 -0.8873 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 0.8873 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 -0.8825 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 0.8825 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 0.8824 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 -0.8824 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 -0.8825 3.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 0.8825 3.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 0.8825 3.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 -0.8825 3.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 -0.8826 5.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 0.8826 5.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 0.8825 5.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 -0.8825 5.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 -0.8826 8.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 0.8826 8.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3118 0.8824 7.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3118 -0.8824 7.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2800 -0.8826 10.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2800 0.8826 10.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7761 0.8824 9.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7761 -0.8824 9.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7538 -0.8827 12.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7538 0.8827 12.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2491 0.8824 11.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2491 -0.8824 11.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2334 -0.8826 14.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2334 0.8826 14.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7305 0.8795 13.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7306 -0.8795 13.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7525 -0.8929 16.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7525 0.8929 16.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4518 -0.0001 18.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 2 0 0 0 0 18 54 1 0 0 0 0 M END $$$$ 334_n OpenBabel05251116203D 17 16 0 0 0 0 0 0 0 0999 V2000 -0.3998 0.2052 0.2102 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 0.4571 1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -0.5123 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 1.3552 2.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 1.2609 4.0136 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 2.4522 4.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 1.6946 4.5004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 0.0538 4.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2463 0.9601 1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 2.1392 2.2202 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1353 0.3129 1.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 0.1116 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -0.7280 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 2.4076 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2747 1.0440 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 2.2848 5.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 2.6577 2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 2 0 0 0 0 6 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 17 1 0 0 0 0 M END $$$$ 335_n OpenBabel05251116203D 22 21 0 0 0 0 0 0 0 0999 V2000 -0.3517 -0.2698 0.3954 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7488 0.3760 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6799 -0.3918 2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 1.5068 2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3455 1.9382 3.7943 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 3.2297 4.1343 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4822 3.0778 5.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3529 4.2394 6.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4447 4.2300 7.8366 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 0.7375 1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5851 2.0401 1.6421 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1214 -0.1040 1.3549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 0.3811 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6018 -0.6212 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0747 2.4090 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 1.1716 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5221 3.1048 6.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 2.1226 6.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3669 4.1640 6.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 5.2008 6.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9678 5.0113 8.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 2.6445 1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 22 1 0 0 0 0 M END $$$$ 336_n OpenBabel05251116203D 15 14 0 0 0 0 0 0 0 0999 V2000 -0.4138 -0.2709 0.5151 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 0.4465 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 -0.2757 2.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2629 1.6124 1.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 1.9663 3.6721 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 3.0067 4.5409 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 0.8215 1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 2.0536 2.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1105 0.0517 1.3686 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5547 0.3393 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 -0.5912 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0784 2.5335 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 1.3543 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2562 2.0596 5.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 2.5962 2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ 337_n OpenBabel05251116203D 51 53 0 0 0 0 0 0 0 0999 V2000 -0.0207 -0.0320 0.3734 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 -0.0221 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -0.1069 2.2793 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 0.0459 2.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 -0.0223 3.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6748 -0.0155 4.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8544 -0.0113 3.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1279 -0.0169 4.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2728 -0.0042 3.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1708 0.0061 2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9207 0.0191 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9605 0.0273 -0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9207 -0.1797 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7925 -0.5870 -0.6701 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0877 0.0001 -2.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 0.0350 -3.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 0.0306 -4.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0213 0.0166 -5.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2283 0.0201 -4.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2869 0.0169 -3.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6993 -0.0001 -5.5064 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7369 1.2681 -6.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7234 -1.2620 -6.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9194 0.0015 -4.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2132 0.0001 -4.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2780 -0.0001 -3.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6440 -0.0000 -4.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6587 0.0001 -3.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7575 0.0412 2.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4498 0.1840 1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 -0.2683 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 -0.5018 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 -0.0853 3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5162 -0.0444 4.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 -0.0188 5.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2398 -0.0173 5.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2523 -0.0050 3.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0992 0.0009 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 0.0897 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 0.0308 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 0.0188 -5.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0107 0.0004 -6.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2432 -0.0119 -2.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3232 -0.8905 -5.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3243 0.8904 -5.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1650 0.8702 -3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1650 -0.8703 -3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7647 -0.8898 -5.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7646 0.8898 -5.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5090 -0.0000 -4.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3222 0.5313 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 33 1 0 0 0 0 4 30 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 29 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 29 2 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 30 51 1 0 0 0 0 M END $$$$ 338_n OpenBabel05251116203D 9 8 0 0 0 0 0 0 0 0999 V2000 0.0144 0.0691 0.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 0.0084 1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 -0.0334 2.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 -0.0097 2.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 -0.0510 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 -0.6183 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 0.1917 3.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 0.5220 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 -0.0788 3.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 M END $$$$ 339_n OpenBabel05251116203D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.1021 0.0000 0.1675 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 0.0000 1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 0.0000 2.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 0.0000 2.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 0.0000 3.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5504 0.0000 4.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7382 0.0000 3.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8018 0.0000 2.3247 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6191 0.0000 1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 0.0000 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 0.0000 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 0.0000 4.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5528 0.0000 5.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6974 0.0000 4.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7368 0.0000 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 M END $$$$ 3_n OpenBabel05251116203D 78 85 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 0.0000 2.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 0.0000 3.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 0.0000 4.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 0.0000 6.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 0.8728 6.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 -1.2574 6.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6507 -1.4837 7.9868 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2759 -2.5722 6.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 -0.0000 6.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8243 -0.3563 5.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3476 -0.4392 5.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2126 -0.7955 4.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6666 -0.8746 4.7829 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2822 -1.2530 3.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7186 -1.4054 3.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3634 -1.8018 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8220 -1.9565 1.9693 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1478 -2.3349 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6139 -2.5692 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9348 -2.9418 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4008 -3.1761 -1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8194 -2.3681 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1589 -3.3229 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5801 -3.5981 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1615 -2.6658 -2.4032 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3723 -2.0715 6.0271 Fe 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 -0.2266 4.2332 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9098 -2.4128 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9326 -2.7919 -1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7544 -2.0676 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2253 -1.9703 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8346 -2.3022 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3055 -2.2049 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6970 -2.4705 -2.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6775 -1.0425 -0.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1698 -1.7799 2.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8954 -1.3910 3.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0438 -1.6748 2.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5139 -2.2561 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2303 -2.7293 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5743 -3.2054 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5415 -3.6947 -1.8366 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4369 -4.2207 -1.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 0.0000 8.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 -0.0000 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -0.8728 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 0.8728 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 0.0000 4.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 -2.3123 8.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 -3.4450 6.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 -2.6703 5.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7662 -0.2336 6.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3316 -1.2428 4.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3947 -2.4567 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8764 -4.0848 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1063 -3.7000 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1034 -3.6995 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9339 -2.7990 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3646 -3.7630 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5152 -2.0768 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9056 -0.9782 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7550 -2.6644 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1544 -3.2943 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3050 -1.6081 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7457 -2.3690 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6434 -2.0692 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7161 -2.3854 2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5690 -0.7668 1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2103 -3.0654 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9473 -1.4488 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5339 -1.9199 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7969 -3.5365 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9128 -3.9506 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2967 -0.0000 8.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 -0.8728 8.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 0.8728 8.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 2 23 1 0 0 0 0 2 3 2 0 0 0 0 3 27 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 50 1 0 0 0 0 5 29 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 29 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 54 1 0 0 0 0 14 39 1 0 0 0 0 14 15 1 0 0 0 0 15 28 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 32 2 0 0 0 0 18 19 1 0 0 0 0 19 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 30 2 0 0 0 0 21 22 2 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 36 67 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 40 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 41 42 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 42 43 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 44 75 1 0 0 0 0 46 76 1 0 0 0 0 46 77 1 0 0 0 0 46 78 1 0 0 0 0 M END $$$$ 342_n OpenBabel05251116203D 73 77 0 0 0 0 0 0 0 0999 V2000 -0.2570 -0.2551 0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 -0.3417 1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 -0.2225 2.2354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 -0.5180 2.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 -0.1708 3.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6658 -0.0526 4.4842 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 0.0144 3.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9233 -0.3743 2.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 -0.9515 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 0.4967 5.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 1.5603 5.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9869 0.3838 6.4583 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8504 0.5886 7.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 1.6701 8.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0612 -0.0771 8.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2459 0.0902 9.9749 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8168 -0.0402 10.3938 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.3510 1.4097 9.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5258 -1.1415 9.6772 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0006 -0.0098 11.9953 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5215 -0.1408 12.5143 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.1869 1.2183 11.9569 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2972 -1.3232 12.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6316 0.0942 14.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9562 -0.1497 14.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3019 0.3951 16.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0974 1.4734 16.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7204 0.1857 16.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9277 0.5478 17.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0122 1.6418 17.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6510 0.0852 18.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8045 -0.7784 19.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1464 1.1475 19.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6703 -0.2777 17.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6500 -1.3654 17.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3640 0.1944 17.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1992 0.0773 18.1684 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.4852 0.0035 19.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7761 -0.0848 19.7546 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.3662 -0.0683 18.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7143 -0.0649 18.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7946 -0.0412 18.9787 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.9879 -0.0335 16.7789 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.9524 0.0025 15.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6336 0.0474 16.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.4039 0.0027 17.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4476 0.0919 8.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 -0.7709 8.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 1.1443 8.9044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.2446 6.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 -1.3260 6.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 0.1899 6.8973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 -0.1144 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5889 0.0165 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 0.1360 4.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6995 0.4507 4.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8439 -0.2627 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 -2.0473 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7608 -0.6592 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0824 -1.1487 8.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9384 0.3506 8.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3207 1.4757 10.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1616 1.1627 11.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1694 -1.2232 14.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6650 0.3294 13.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2055 1.2727 18.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9642 -0.4289 18.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7207 0.0591 20.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6337 0.2824 18.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5709 0.3830 19.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2214 0.0037 14.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 1.2024 8.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0994 -0.4671 7.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 55 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 56 1 0 0 0 0 8 9 1 0 0 0 0 8 57 1 0 0 0 0 9 58 1 0 0 0 0 9 59 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 47 1 0 0 0 0 15 16 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 62 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 63 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 37 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 67 1 0 0 0 0 37 46 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 40 46 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 44 71 1 0 0 0 0 45 46 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 49 72 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 73 1 0 0 0 0 M END $$$$ 343_n OpenBabel05251116203D 78 82 0 0 0 0 0 0 0 0999 V2000 -0.2256 -0.2920 0.3563 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1678 -0.3722 1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 -0.2997 2.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4593 -0.4847 2.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 -0.1335 3.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6847 0.0006 4.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -0.0201 3.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9596 -0.4228 2.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 -0.8954 1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 0.5163 5.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1532 1.4976 5.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 0.6956 6.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 0.6772 7.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9172 1.7187 8.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0301 -0.1243 8.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2568 0.0624 9.9559 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8329 -0.0166 10.3666 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.3147 1.4544 9.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5738 -1.0862 9.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0253 0.0098 11.9685 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5446 -0.1510 12.4919 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.2455 1.1780 11.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2844 -1.3655 12.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6646 0.1214 14.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9546 -0.2175 14.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2837 0.4123 16.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0443 1.4836 15.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6879 0.2661 16.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8560 0.5950 17.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0037 1.6842 17.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4840 0.3037 18.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0932 1.2599 18.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4965 -0.5902 19.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1266 -0.9400 20.2352 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.4331 -0.6796 21.7775 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1067 0.2517 19.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5437 -2.2810 19.9791 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6201 -0.2216 17.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6698 -1.3170 17.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2581 0.1706 17.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1063 0.0734 18.2473 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.4222 -0.0221 19.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7186 -0.1149 19.8002 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.2870 -0.0935 18.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6286 -0.0865 18.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7225 -0.0729 18.9747 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.8796 -0.0343 16.7881 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.8291 0.0116 15.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5166 0.0580 16.2403 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.3065 -0.0059 17.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 0.1054 8.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4609 -0.6373 9.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5817 1.1745 8.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9562 -0.4300 6.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 -1.4707 6.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -0.3400 6.9185 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.1150 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6451 -0.0662 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 0.1415 4.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7556 0.3434 4.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9077 -0.3988 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 -1.9911 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7914 -0.4973 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8941 -1.1976 8.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9363 0.1711 7.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2849 1.5409 10.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2176 1.0845 11.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0437 -1.3090 14.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7255 0.1227 13.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9830 -1.3295 22.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2099 0.0331 20.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0529 0.4276 18.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6821 0.0187 20.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.5466 0.2970 18.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5025 0.2843 19.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0774 0.0228 14.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 0.7716 9.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 0.6188 6.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 57 1 0 0 0 0 1 58 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 59 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 60 1 0 0 0 0 8 9 1 0 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 9 63 1 0 0 0 0 10 11 1 0 0 0 0 10 54 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 51 1 0 0 0 0 15 16 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 66 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 67 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 41 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 72 1 0 0 0 0 41 50 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 73 1 0 0 0 0 43 44 1 0 0 0 0 44 50 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 46 74 1 0 0 0 0 46 75 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 48 76 1 0 0 0 0 49 50 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 53 77 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 78 1 0 0 0 0 M END $$$$ 34_n OpenBabel05251116203D 44 43 0 0 0 0 0 0 0 0999 V2000 -0.0193 -0.0012 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 -0.0015 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -0.0005 2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 0.0028 3.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 0.0088 4.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9236 0.0156 5.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 0.0225 6.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 0.0124 7.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 0.0151 8.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 -0.0474 9.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2627 -0.0274 10.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2862 -0.1156 11.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7150 -0.0703 12.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7431 -0.1483 13.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9837 0.0438 14.3583 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 -0.3655 14.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 -0.0012 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 -0.8884 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 0.8862 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5279 -0.8841 1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 0.8808 1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 0.8812 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9716 -0.8834 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 -0.8810 3.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 0.8839 3.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4280 0.8906 3.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4315 -0.8744 3.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 -0.8674 6.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 0.8974 6.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8827 0.9118 5.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8954 -0.8532 5.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8481 -0.8750 8.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8426 0.8904 8.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 0.9202 7.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3577 -0.8427 7.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3266 -0.9625 10.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2689 0.7991 10.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 0.8948 9.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8268 -0.8664 9.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7968 -1.0424 12.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7060 0.7118 12.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1915 0.8684 12.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2950 -0.9098 11.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8673 -0.0358 15.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 44 1 0 0 0 0 M END $$$$ 344_n OpenBabel05251116203D 76 80 0 0 0 0 0 0 0 0999 V2000 -0.2718 -0.2079 0.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 -0.2019 1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 0.0890 2.2498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 -0.5185 2.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 0.0303 3.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 -0.1594 4.5983 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6184 -1.0998 4.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5929 -0.8112 4.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 -2.3830 4.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7549 -1.1633 2.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 -1.4380 2.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 0.4592 5.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 1.5024 5.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9487 0.4881 6.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8368 0.6402 7.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9025 1.7140 8.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0457 -0.0662 8.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2552 0.0982 9.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8279 -0.0249 10.3772 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.3500 1.4316 9.9487 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5403 -1.1178 9.6508 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0155 -0.0023 11.9782 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5341 -0.1445 12.4995 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.2145 1.2016 11.9273 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2954 -1.3426 12.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6412 0.1071 14.1026 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9540 -0.1638 14.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2936 0.4087 16.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0630 1.4820 16.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7158 0.2341 16.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9173 0.5752 17.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9911 1.6698 17.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6482 0.0816 18.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8197 -0.7920 18.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1248 1.1181 19.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6708 -0.2758 17.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6520 -1.3626 17.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3633 0.1933 17.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1917 0.1017 18.1613 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.4790 0.0186 19.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7688 -0.0874 19.7451 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.3567 -0.0708 18.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7050 -0.0751 18.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7810 -0.0601 18.9766 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.9803 -0.0379 16.7713 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.9450 0.0081 15.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6257 0.0605 16.1767 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.3945 0.0143 17.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 0.1129 8.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4956 -0.7360 9.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 1.1508 8.9709 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 -0.2686 6.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 -1.3528 6.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 0.1676 7.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 -0.1882 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5231 0.1178 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 0.6888 4.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 -2.9981 4.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4658 -1.9447 2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1490 -0.2069 2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1015 -2.4752 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5553 -1.3383 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0098 -1.1404 8.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9303 0.3191 8.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3170 1.5109 10.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1888 1.1365 11.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1292 -1.2473 14.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6866 0.2692 13.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2012 1.2837 18.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9510 -0.4546 18.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7164 0.0797 20.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6199 0.2828 18.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5457 0.3431 19.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2151 0.0128 14.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 1.2608 8.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 -0.5421 7.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 57 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 58 1 0 0 0 0 10 11 1 0 0 0 0 10 59 1 0 0 0 0 10 60 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 17 18 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 65 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 66 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 36 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 39 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 35 69 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 70 1 0 0 0 0 39 48 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 71 1 0 0 0 0 41 42 1 0 0 0 0 42 48 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 44 72 1 0 0 0 0 44 73 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 46 74 1 0 0 0 0 47 48 2 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 51 75 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 76 1 0 0 0 0 M END $$$$ 345_n OpenBabel05251116203D 75 79 0 0 0 0 0 0 0 0999 V2000 -0.0547 -0.2370 0.3227 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 -0.3035 1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 -0.2833 2.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 -0.4000 2.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 0.3314 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 -0.0696 3.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 -0.0826 4.5931 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 -1.3427 4.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7419 -2.1770 3.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 -1.7679 2.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 0.4018 5.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 1.4089 5.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 0.5648 6.5352 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5606 0.6816 7.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6383 1.7471 8.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7446 -0.0689 8.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9506 0.0945 10.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5245 -0.0307 10.4399 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.0444 1.4260 10.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2323 -1.1231 9.7094 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7169 -0.0108 12.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2387 -0.1510 12.5556 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.9114 1.2002 11.9872 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0044 -1.3413 12.0859 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3551 0.0985 14.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6723 -0.1770 14.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9917 0.3705 16.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6542 1.4132 16.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4296 0.3328 16.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6223 0.6060 17.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7190 1.6956 17.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3404 0.1140 18.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5050 -0.6368 19.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6744 1.2365 19.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4882 -0.4429 17.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7376 -1.5009 17.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1029 -0.3338 17.5298 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8812 0.0934 18.2304 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.1663 0.0027 19.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4557 -0.1010 19.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.0449 -0.0825 18.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3912 -0.0782 18.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4747 -0.0549 19.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.6607 -0.0387 16.8364 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.6239 -0.0023 15.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3078 0.0424 16.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.0826 -0.0015 17.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1641 0.1581 8.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 -0.5575 9.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 1.2564 8.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -0.4374 7.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9176 -1.4914 6.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -0.3515 6.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 -0.1462 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 -0.1067 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 0.9277 4.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 -0.7778 4.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2118 -1.0977 4.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0762 -1.9935 5.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 -3.1599 3.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5762 -2.4079 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6686 -1.1409 8.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6419 0.2834 8.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0157 1.4927 10.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8855 1.1335 11.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8496 -1.2574 14.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3991 0.2755 13.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0852 0.8877 19.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9459 0.5627 17.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4058 0.0598 20.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3015 0.3036 18.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2518 0.3316 19.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8878 0.0012 14.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 0.8605 9.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 0.5963 7.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 9 10 2 0 0 0 0 9 60 1 0 0 0 0 10 61 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 16 17 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 64 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 65 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 28 1 0 0 0 0 27 35 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 38 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 69 1 0 0 0 0 38 47 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 70 1 0 0 0 0 40 41 1 0 0 0 0 41 47 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 43 71 1 0 0 0 0 43 72 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 73 1 0 0 0 0 46 47 2 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 50 74 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 75 1 0 0 0 0 M END $$$$ 346_n OpenBabel05251116203D 80 84 0 0 0 0 0 0 0 0999 V2000 -0.0565 -0.2394 0.3277 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 -0.3042 1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 -0.2811 2.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.4016 2.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 0.3303 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -0.0715 3.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4193 -0.0850 4.6012 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 -1.3431 4.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 -2.1744 3.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 -1.7687 2.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 0.3981 5.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 1.4049 5.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 0.5615 6.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5646 0.6828 7.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6366 1.7500 8.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 -0.0599 8.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9586 0.1007 10.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5322 -0.0294 10.4668 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.0571 1.4240 10.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2377 -1.1240 9.7368 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7293 -0.0051 12.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2504 -0.1445 12.5902 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.9253 1.2058 12.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0190 -1.3324 12.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3718 0.1070 14.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6823 -0.1859 14.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0237 0.3998 16.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8083 1.4766 16.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4268 0.2190 16.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6007 0.5596 17.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7516 1.6484 17.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2251 0.2847 18.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8448 1.2485 18.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2205 -0.5974 19.5763 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8364 -0.9385 20.3115 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.1196 -0.6756 21.8566 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8290 0.2604 19.9792 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2461 -2.2751 20.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3598 -0.2411 17.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4171 -1.3360 17.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9972 0.1441 17.3844 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8523 0.0469 18.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.1708 -0.0380 19.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4698 -0.1078 19.8858 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.0370 -0.0884 18.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3766 -0.0716 18.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4816 -0.0425 19.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.6195 -0.0308 16.8618 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.5655 -0.0033 16.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2554 0.0339 16.3259 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.0522 -0.0214 17.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 0.1559 8.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1687 -0.5604 9.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 1.2513 8.7348 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 -0.4401 7.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9227 -1.4946 6.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2127 -0.3531 6.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 -0.1467 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7733 -0.1042 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 0.9265 4.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 -0.7784 4.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2158 -1.0965 4.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 -1.9978 5.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2072 -3.1546 3.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 -2.4109 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6827 -1.1317 8.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6492 0.2983 8.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0300 1.4806 10.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8984 1.1284 12.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8312 -1.2709 14.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4221 0.2254 14.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6092 -1.2834 22.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9215 0.0384 20.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7982 0.4228 18.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4298 -0.0065 20.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.2988 0.3142 18.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2822 0.3338 19.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8085 -0.0018 14.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 0.8466 9.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 0.5985 6.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 58 1 0 0 0 0 1 59 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 60 1 0 0 0 0 6 61 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 62 1 0 0 0 0 8 63 1 0 0 0 0 9 10 2 0 0 0 0 9 64 1 0 0 0 0 10 65 1 0 0 0 0 11 12 1 0 0 0 0 11 55 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 52 1 0 0 0 0 16 17 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 68 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 69 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 28 1 0 0 0 0 27 39 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 42 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 2 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 74 1 0 0 0 0 42 51 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 75 1 0 0 0 0 44 45 1 0 0 0 0 45 51 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 47 76 1 0 0 0 0 47 77 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 49 78 1 0 0 0 0 50 51 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 54 79 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 80 1 0 0 0 0 M END $$$$ 347_n OpenBabel05251116203D 9 8 0 0 0 0 0 0 0 0999 V2000 -0.0357 -0.0000 0.1197 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -0.0000 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 -0.0000 2.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3441 -0.0000 2.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 -0.0000 3.5296 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 -0.0000 1.5893 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 -0.0000 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 -0.0000 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 -0.0000 3.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 9 1 0 0 0 0 M END $$$$ 348_n OpenBabel05251116203D 39 39 0 0 0 0 0 0 0 0999 V2000 -0.1535 -0.1418 0.1196 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 -0.1048 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1281 0.0098 1.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1602 -0.1807 2.1185 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 0.0113 3.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 0.0625 4.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -0.8185 4.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 1.2146 3.9406 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 0.1359 5.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5355 -0.8114 6.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2585 0.2217 6.6031 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0082 0.0704 8.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5476 -0.9197 8.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 0.0266 8.7706 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 -0.1272 10.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2486 -0.3318 10.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2864 -0.0896 12.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0239 1.1612 8.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7205 0.8933 9.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6356 2.4556 8.6749 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 1.2060 7.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1485 2.0643 8.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 0.0100 7.9387 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1091 1.3258 6.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 1.2954 5.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 2.6035 6.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 -0.0478 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 0.0599 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 0.9665 3.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3649 -0.8066 3.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 1.1888 4.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5263 0.7841 10.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3328 -0.9859 10.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1359 -0.6799 10.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1914 -0.2301 12.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4037 0.2560 12.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 2.9896 7.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 0.1131 7.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 2.6156 5.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 39 1 0 0 0 0 M END $$$$ 350_n OpenBabel05251116203D 12 12 0 0 0 0 0 0 0 0999 V2000 0.1576 0.0003 0.0655 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 0.0003 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 0.0003 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 0.0003 -1.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 0.0003 -1.9229 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 0.0003 -2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8354 0.0003 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 0.0003 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 0.0003 -2.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8604 0.0003 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 0.0003 -2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 0.0003 -2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 10 1 0 0 0 0 11 5 1 0 0 0 0 12 5 1 0 0 0 0 M END $$$$ 351_n OpenBabel05251116203D 4 3 0 0 0 0 0 0 0 0999 V2000 -0.0068 0.0105 -0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.0010 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9709 0.0010 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 -0.8881 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 M END $$$$ 352_n OpenBabel05251116203D 20 19 0 0 0 0 0 0 0 0999 V2000 0.0508 -0.2025 0.0933 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4775 0.6318 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 -0.0926 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 -0.2005 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 -1.4943 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -1.3787 -1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 -2.4496 -2.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 -1.5304 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 -2.7029 -0.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 -2.6661 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 -3.9411 -0.3776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 -1.3109 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 -0.4606 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 -2.3581 -3.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 -0.6721 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 -1.4493 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6805 -2.6218 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 -2.6774 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3244 -2.5114 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -4.6252 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 M END $$$$ 353_n OpenBabel05251116203D 38 37 0 0 0 0 0 0 0 0999 V2000 0.0584 -0.2998 0.0782 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 0.5188 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -0.1290 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 -0.3308 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5373 -1.5652 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5928 -1.5539 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2161 -2.7438 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.1160 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -5.1922 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0527 -4.9446 1.4636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 -6.4401 -0.0946 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 -7.5486 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 -7.5565 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -7.3732 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -8.5388 0.7395 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5384 -8.8324 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 -8.8061 -1.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -9.9892 0.4974 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -11.2889 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 -12.3868 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 -13.5829 0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7782 -12.2575 1.7835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 -1.4832 -2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 -2.2815 -2.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3932 -0.7245 -2.5783 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2033 -2.6458 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 -2.7091 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2526 -4.2906 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 -4.1837 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2363 -6.6425 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 -6.3659 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 -7.4816 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8258 -8.2222 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 -9.9771 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6215 -11.3447 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -11.3880 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 -14.1909 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 -2.1119 -3.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 37 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 38 1 0 0 0 0 M END $$$$ 35_n OpenBabel05251116203D 47 46 0 0 0 0 0 0 0 0999 V2000 -0.0348 0.0004 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 0.0009 1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 0.0013 2.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 0.0008 3.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 -0.0015 4.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 -0.0075 5.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3003 -0.0150 6.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 -0.0276 7.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7768 -0.0245 8.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8352 -0.0264 9.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2821 0.0230 10.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3415 0.0470 11.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7483 0.0174 12.3512 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6618 -0.0342 13.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5475 1.2255 11.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2784 -0.9084 11.9959 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 0.0001 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 -0.8869 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 0.8876 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5547 -0.8814 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 0.8832 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 0.8837 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 -0.8808 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 -0.8812 3.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 0.8839 3.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 0.8819 3.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 -0.8826 3.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 -0.8892 5.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 0.8759 6.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8329 0.8692 5.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 -0.8949 5.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8109 -0.9151 8.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 0.8503 8.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2985 0.8605 7.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3061 -0.9042 7.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3427 -0.9271 10.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 0.8375 10.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7705 0.9137 9.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8334 -0.8441 9.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8290 -0.8309 12.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8672 0.9516 12.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6805 -0.0821 14.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0987 -0.9305 14.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1509 0.8716 14.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5079 1.1866 12.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9802 2.1147 12.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7116 1.1866 10.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 M END $$$$ 354_n OpenBabel05251116203D 11 10 0 0 0 0 0 0 0 0999 V2000 0.0372 0.0162 -0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -0.1752 1.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -0.0471 1.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5899 -0.2675 3.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7728 0.1682 3.7597 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 -0.8000 4.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.0956 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2642 -0.9207 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 0.9502 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0603 -0.8213 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 -0.0352 4.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 11 1 0 0 0 0 M END $$$$ 355_n OpenBabel05251116203D 3 2 0 0 0 0 0 0 0 0999 V2000 -0.0051 0.0000 -0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.0000 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 0.0000 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END $$$$ 356_n OpenBabel05251116203D 46 50 0 0 0 0 0 0 0 0999 V2000 -0.5819 -0.1217 0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3846 -0.0506 1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 -0.0625 1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 0.0467 3.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 0.1716 4.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 0.1677 3.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 0.0514 2.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 0.4326 5.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 -0.0453 6.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9837 -0.5410 7.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 -0.8978 8.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 -0.5634 8.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -0.5529 9.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 -0.4383 10.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3981 -0.3948 10.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.4329 8.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 -0.4778 8.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -0.2502 6.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8881 -0.3201 6.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0499 -0.5084 6.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 -0.4206 8.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -0.2556 8.9634 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2803 -0.0776 8.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -0.2767 10.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6061 1.9672 6.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 2.4541 7.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 3.5220 7.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0170 4.2017 7.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 5.1624 7.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 3.8914 5.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 2.7834 5.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 -0.0349 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 -0.1304 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 0.0839 3.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 0.2737 4.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 0.0569 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 -0.5798 10.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -0.3724 11.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 -0.3136 11.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 0.0202 5.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 -0.5333 6.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 1.9476 8.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1261 3.7809 9.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3848 5.5241 6.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 4.4561 5.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 2.5288 4.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 8 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 39 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 25 31 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 44 1 0 0 0 0 30 31 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 M END $$$$ 357_n OpenBabel05251116203D 44 48 0 0 0 0 0 0 0 0999 V2000 -0.4985 -0.1185 0.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 -0.0595 1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 -0.0815 2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 0.0173 3.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 0.1522 4.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 0.1537 3.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 0.0414 2.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0070 0.0579 1.8973 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 0.4297 5.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 -0.0332 6.5233 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0265 -0.5051 7.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1315 -0.8236 8.1827 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 -0.5453 8.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 -0.5146 10.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.4103 10.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 -0.4176 10.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -0.4888 8.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8889 -0.5371 8.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 -0.5118 7.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -0.2772 6.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 -0.2420 6.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -0.4942 8.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 1.9707 6.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 2.4699 7.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 3.5519 7.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 4.2283 7.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 5.1928 7.6637 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 3.8978 5.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9994 4.7942 4.6776 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3179 2.7851 5.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 -0.0455 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -0.1498 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2597 0.0392 3.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9935 0.2631 4.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 -0.5145 10.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 -0.3159 11.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1942 -0.3406 11.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 -0.6171 9.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0319 -0.5470 6.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 0.0677 5.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1995 1.9597 8.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 3.8167 9.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 5.5096 6.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 2.5182 4.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 9 21 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 23 30 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 44 1 0 0 0 0 M END $$$$ 358_n OpenBabel05251116203D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.1839 0.1745 0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 0.1959 1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 -0.0438 2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9599 -0.2752 3.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 0.1207 3.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 0.4952 2.3858 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9526 0.8455 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 -0.9167 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 0.3056 4.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -1.3270 3.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6365 0.9531 4.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 -0.7185 4.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 M END $$$$ 359_n OpenBabel05251116203D 13 13 0 0 0 0 0 0 0 0999 V2000 0.0269 -0.0000 0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 -0.0000 1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2386 -0.0000 2.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7163 -0.0000 1.3041 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 -0.0000 3.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 -0.0000 4.4825 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -0.0000 4.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -0.0000 6.0702 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1987 -0.0000 3.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 -0.0000 4.4885 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 -0.0000 2.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6644 -0.0000 1.3000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8948 -0.0000 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END $$$$ 360_n OpenBabel05251116203D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0735 -0.3253 0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 -0.3004 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 0.0415 2.1838 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 0.0951 3.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0872 -0.0158 4.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 -0.3154 3.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2485 -0.3150 4.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 -0.6393 2.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 0.1669 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 0.2208 4.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 0.0293 5.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 -1.0051 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ 361_n OpenBabel05251116203D 24 25 0 0 0 0 0 0 0 0999 V2000 1.1253 -1.1857 0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 -0.4365 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 -0.2848 2.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 1.0401 2.5292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 -0.0054 2.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 -0.0392 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 -0.4526 3.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6143 -0.1917 5.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 -0.8680 5.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 1.1310 5.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1158 -0.4103 4.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 -1.0876 5.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 0.8364 4.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 -0.9890 3.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1047 -2.0521 3.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5775 -0.8725 3.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9597 -0.9956 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7955 -0.9651 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 0.5449 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5403 0.0308 4.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 -1.5317 3.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 1.6188 5.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 0.7578 4.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 -1.7782 2.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ 362_n OpenBabel05251116203D 22 23 0 0 0 0 0 0 0 0999 V2000 0.0121 0.0000 0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1217 0.0000 1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 -0.0000 1.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -0.0000 3.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -0.0000 3.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 -0.0000 2.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5507 -0.0000 3.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6149 0.0000 2.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3645 -0.0000 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0496 -0.0000 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 -0.0000 1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -0.0000 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 0.0000 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 -0.8939 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 0.8939 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 -0.0000 4.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 -0.0000 4.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7657 0.0000 4.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6380 0.0000 2.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1912 -0.0000 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 -0.0000 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 0.0000 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ 363_n OpenBabel05251116203D 24 24 0 0 0 0 0 0 0 0999 V2000 0.1315 -0.2144 0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 0.1417 1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 0.3488 2.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 -0.1437 3.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 0.0505 4.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9808 0.2648 5.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 -1.2147 3.9382 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9503 1.2087 3.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 1.0781 3.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 2.4534 3.9685 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 1.2153 1.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3015 2.1503 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6870 0.1557 1.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 1.1349 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 0.6889 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 2.4596 1.1966 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 -0.0760 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4732 -0.6642 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 1.0615 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -0.7111 3.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6669 -1.0770 3.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 3.1751 3.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 -0.0302 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 2.8550 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ 36_n OpenBabel05251116203D 61 61 0 0 0 0 0 0 0 0999 V2000 0.0786 -0.0262 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 -0.0250 1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5676 0.0400 2.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 0.1467 3.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0381 0.3911 4.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 1.2623 3.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 -0.0511 5.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 0.1406 6.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8490 0.1716 7.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 0.0417 8.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 0.3587 8.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 0.4516 7.3189 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7015 0.3967 9.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8887 -0.0614 10.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8647 -0.5987 9.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2024 -0.0968 11.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2323 0.1650 12.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3873 0.0237 13.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 -0.0320 14.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3371 -0.1014 16.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0844 -0.1699 17.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1248 0.0044 18.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 -0.0669 19.2219 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 0.0182 20.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1061 0.1382 21.2551 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8325 -0.0651 21.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 -0.0102 22.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9922 0.6712 11.9495 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9217 1.1315 10.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 2.0887 10.3617 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 -0.0345 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5787 -0.9072 -0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5592 0.8667 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3788 -0.9225 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 0.8422 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 0.9158 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1212 -0.8444 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 -0.7694 4.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 0.9762 4.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9986 1.2521 3.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 2.2978 3.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0178 0.9378 2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 -0.5980 6.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 0.2468 5.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -0.0931 9.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 -0.8361 8.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 0.9332 8.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -0.2723 9.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1891 -0.4146 11.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9864 0.8693 14.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9621 -0.8880 14.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4880 -0.9070 14.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 0.8564 14.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 0.7814 16.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9476 -0.9869 16.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1446 -0.3959 16.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0681 0.2027 18.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1016 -0.2093 18.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 -0.0052 22.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2848 0.9050 22.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2967 -0.8946 22.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 29 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 M END $$$$ 364_n OpenBabel05251116203D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.1454 0.2648 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 0.0740 1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 0.1215 1.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 -1.0337 1.4347 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 0.0988 3.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7776 -0.0255 3.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 1.0841 3.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7439 0.8227 3.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3946 2.3052 4.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7109 1.2331 1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 2.1604 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4613 0.1652 1.2493 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 1.3161 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 1.2705 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 2.5957 1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0336 -0.0593 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 -0.9055 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 0.8348 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 0.0129 4.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 -1.0151 3.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 2.9841 3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 -0.3181 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 2.6611 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 23 1 0 0 0 0 M END $$$$ 365_n OpenBabel05251116203D 22 21 0 0 0 0 0 0 0 0999 V2000 0.0175 0.0000 0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 -0.0000 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -0.0000 1.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 0.0000 3.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 -0.0000 3.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 0.0000 5.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3698 -0.0000 6.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3383 0.0000 7.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 0.0000 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 -0.8913 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 0.8913 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9464 0.8754 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9464 -0.8754 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 -0.8825 3.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 0.8825 3.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 0.8825 3.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 -0.8825 3.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 -0.8754 5.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 0.8754 5.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9089 0.8913 5.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9089 -0.8913 5.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2616 0.0000 7.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 M END $$$$ 366_n OpenBabel05251116203D 16 15 0 0 0 0 0 0 0 0999 V2000 0.0139 -0.0000 0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -0.0000 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.0000 1.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 -0.0000 3.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 0.0000 3.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 0.0000 5.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 -0.0000 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 -0.8914 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 0.8914 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 0.8753 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 -0.8753 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -0.8753 3.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 0.8753 3.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 0.8914 3.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 -0.8914 3.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 0.0000 5.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 M END $$$$ 367_n OpenBabel05251116203D 26 25 0 0 0 0 0 0 0 0999 V2000 0.0975 0.0787 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 -0.0070 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 -0.0244 1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 -0.0473 3.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 0.8309 3.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7545 -1.2207 3.9086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 -0.0224 4.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -0.9051 3.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 1.1353 3.6616 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 0.0147 5.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0912 0.0121 6.1999 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 0.0049 7.8010 P 0 0 0 0 0 0 0 0 0 0 0 0 5.6773 -0.1426 8.2015 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 -1.3968 8.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 1.1509 8.4873 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 0.0115 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 -0.9180 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 0.8594 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0187 0.8491 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 -0.9075 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 -1.0321 4.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4453 1.1141 4.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 -0.8521 6.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 0.9301 5.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8779 0.3433 9.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 -1.3106 9.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ 368_n OpenBabel05251116203D 13 12 0 0 0 0 0 0 0 0999 V2000 0.0278 -0.0000 0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 -0.0000 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 -0.0000 1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 -0.0000 3.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 0.0000 3.9286 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 -0.0000 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 -0.8908 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 0.8908 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 0.8684 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 -0.8684 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 -0.8908 3.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 0.8908 3.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 -0.0000 4.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 M END $$$$ 369_n OpenBabel05251116203D 36 35 0 0 0 0 0 0 0 0999 V2000 0.7575 -1.0420 1.5455 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 0.2512 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3216 0.8504 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 1.4558 1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4326 1.9498 1.7063 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 1.4883 3.0606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2892 0.1040 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9328 -0.0917 -2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 -0.1973 -3.7951 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8898 -0.2273 -1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 0.5925 2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 -0.3693 3.3583 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 1.6162 2.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 -1.7414 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 0.0281 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2176 1.7277 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 1.0455 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6915 -0.7393 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4061 2.9384 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0418 1.3841 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3027 2.2581 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6053 1.1458 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1912 2.2822 2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2095 2.0876 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -1.1676 -3.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6693 0.4138 -3.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8427 0.6286 -4.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 -0.5325 -4.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 -0.5586 -4.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2711 -0.1018 -3.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 -0.5082 3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -1.0794 3.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -0.5587 4.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.4892 3.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -1.0598 2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 0.1036 3.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 M END $$$$ 370_n OpenBabel05251116203D 16 16 0 0 0 0 0 0 0 0999 V2000 0.5636 -0.6812 0.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -0.3014 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 0.3194 2.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 1.3719 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 0.1942 3.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 0.3665 4.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 0.1108 3.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 -0.3802 2.1224 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6364 -0.3339 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -0.7945 3.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 0.9436 4.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 -0.3317 5.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 1.3846 4.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 -0.6012 3.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 1.0448 3.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 -1.3847 2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 M END $$$$ 371_n OpenBabel05251116203D 23 23 0 0 0 0 0 0 0 0999 V2000 0.0397 -0.2397 0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 -0.0065 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 -0.0487 1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 -0.9548 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 -0.0239 3.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8803 0.0201 4.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 0.1758 5.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4794 -1.2635 3.8561 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6763 1.1719 3.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 1.0766 3.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 2.4097 3.9643 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5294 1.1556 1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 2.0878 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 0.0865 1.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 1.0973 1.4635 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -0.0431 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -0.7803 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 0.9765 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -0.9093 3.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9155 0.8642 3.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 -1.1435 3.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5584 3.1379 3.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0561 0.1415 0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 23 1 0 0 0 0 M END $$$$ 372_n OpenBabel05251116203D 35 36 0 0 0 0 0 0 0 0999 V2000 0.0400 0.6185 0.2857 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 0.2854 1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 0.6546 2.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 0.1467 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 0.1617 3.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1609 -0.8758 3.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 1.0284 4.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 0.3261 3.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 0.1936 5.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6992 -0.6238 3.1971 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 1.6700 3.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 1.5450 3.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5107 2.7774 4.3243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 2.1381 2.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1349 3.2174 1.6413 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 3.5735 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 3.7524 0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 5.0047 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 5.5530 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 6.3848 -1.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 5.2181 0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 2.8773 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 2.0634 2.2381 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 0.0340 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 -0.7834 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 0.8693 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 0.5591 5.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 -1.3809 3.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0843 2.6103 5.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 4.8070 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7699 5.7603 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 6.7342 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 2.9010 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 2.6455 2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 2.0695 2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 29 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 32 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 34 23 1 0 0 0 0 35 23 1 0 0 0 0 M END $$$$ 373_n OpenBabel05251116203D 29 30 0 0 0 0 0 0 0 0999 V2000 0.0380 0.6378 0.3068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 0.2893 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2645 0.6621 2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 0.1521 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5012 0.1608 3.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 -0.8773 3.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7496 1.0235 4.4712 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 0.3154 3.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 0.1701 5.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 -0.6267 3.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 1.6650 3.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 1.5452 3.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 2.7578 4.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 2.1346 2.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1843 3.1526 1.5979 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 3.4931 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 3.6482 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 2.8686 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 2.0745 2.2518 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 0.0497 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3093 -0.7825 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 0.8609 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 0.5394 5.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 -1.4140 3.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 2.5648 5.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 4.4460 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1155 2.9174 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5794 2.6694 2.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6303 2.0779 2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 25 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 28 19 1 0 0 0 0 29 19 1 0 0 0 0 M END $$$$ 37_n OpenBabel05251116203D 61 61 0 0 0 0 0 0 0 0999 V2000 0.0735 0.0272 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0815 -0.0388 1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -0.1635 2.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 -0.3648 3.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5738 -1.2729 4.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 0.1722 4.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 0.1025 5.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9961 -0.0033 6.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2612 -0.2482 5.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9066 -0.0069 8.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8036 -0.2925 8.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0193 0.4606 8.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 1.4707 9.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0831 -0.2899 10.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1789 -0.9626 10.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2229 -0.0681 11.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4676 -0.0478 10.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5385 0.0970 9.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3694 0.6818 8.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 1.4236 7.4355 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7035 -0.1061 11.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6729 0.7987 11.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6760 -1.3054 12.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0069 -0.0460 10.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3336 -0.0129 11.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4908 -0.0469 10.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7770 -0.2249 10.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8915 0.2708 10.5107 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9300 0.0828 11.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8156 -0.0507 12.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1200 0.0932 10.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2312 0.0083 11.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 0.0550 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 -0.8560 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5888 0.9195 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 -0.9056 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 0.8528 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 0.7433 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0105 -1.0054 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 -1.2133 5.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7936 -2.3110 4.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 -1.0326 4.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3987 0.7168 3.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 0.1809 6.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0480 -0.7060 6.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 0.6880 5.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0948 -0.9514 4.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4478 0.0876 8.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5394 -1.2982 12.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6782 -2.2539 11.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7877 -1.2815 12.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9799 0.8601 9.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0245 -0.9106 9.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4166 -0.8744 11.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4051 0.8881 11.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5254 0.8652 9.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3794 -0.9029 9.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7209 -0.8404 11.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1523 -0.0029 11.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1878 -0.9127 12.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2508 0.8842 12.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 M END $$$$ 374_n OpenBabel05251116203D 32 33 0 0 0 0 0 0 0 0999 V2000 0.0023 0.7064 0.3184 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 0.3191 1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2887 0.7147 2.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 0.2183 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5257 0.1912 3.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 -0.8452 3.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 1.0566 4.4542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3182 3.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 0.1166 5.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 -0.5819 3.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 1.6942 3.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6134 1.6095 3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 2.7383 4.4457 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 2.1928 2.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 3.2554 1.6733 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 3.6204 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 3.7364 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 2.9119 1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4691 2.1240 2.2376 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 4.8417 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2507 5.1701 -0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 5.4314 -0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 0.1661 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 -0.7633 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 0.8405 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 0.5511 5.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -1.4555 3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 2.4712 5.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 2.9416 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 5.9832 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 2.7434 2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6622 2.1298 2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 28 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 30 1 0 0 0 0 31 19 1 0 0 0 0 32 19 1 0 0 0 0 M END $$$$ 375_n OpenBabel05251116203D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.2088 -0.1087 0.1068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 0.1899 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 0.3376 1.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 -0.3540 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4177 0.0561 3.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 -0.9717 3.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 0.9148 4.2251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 0.1906 3.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9372 0.0393 5.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 -0.8770 3.3323 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 1.5571 3.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5829 1.4278 3.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 2.4244 4.7141 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8462 2.2411 2.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 3.4603 1.9931 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1455 3.6054 0.9462 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 2.5031 0.7672 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 1.6568 1.7185 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 0.1480 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -0.6556 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7592 1.0938 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 0.9282 5.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4703 -0.9692 3.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6885 3.3147 4.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END $$$$ 376_n OpenBabel05251116203D 27 27 0 0 0 0 0 0 0 0999 V2000 -0.1044 -0.1502 0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 0.0553 1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 0.0872 1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9461 -0.7307 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 -0.1260 3.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 -1.0924 3.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 0.8818 4.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 -0.1302 4.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 -0.1312 5.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5731 -1.3606 3.6267 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7674 1.1076 3.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8300 0.9260 3.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 2.2472 4.3404 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5954 1.3983 2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 2.3689 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3108 0.4248 1.2989 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 1.4175 1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 2.2608 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 1.6405 0.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 -0.0624 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5758 -0.7743 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 0.9883 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 0.8869 5.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5286 -1.2157 3.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 2.9796 4.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 0.4196 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 2.4916 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 27 1 0 0 0 0 M END $$$$ 377_n OpenBabel05251116203D 23 23 0 0 0 0 0 0 0 0999 V2000 0.0657 0.3473 0.1408 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1181 0.3005 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5659 0.1868 2.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 -0.6628 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 -0.0935 3.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 -0.2993 4.0627 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 0.7533 3.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 1.1576 2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 2.0456 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4323 0.1269 1.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 1.4401 1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 2.2928 2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4575 1.8285 0.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8211 0.0576 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 -0.5724 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 1.2022 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 -0.9968 3.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 0.7284 4.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 -0.4021 5.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9187 0.3907 3.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 1.6402 4.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0378 0.2727 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5738 2.1649 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 23 1 0 0 0 0 M END $$$$ 378_n OpenBabel05251116203D 24 24 0 0 0 0 0 0 0 0999 V2000 0.0251 0.5310 0.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 0.3373 1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 0.1878 2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 -0.6785 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 -0.0621 3.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 -0.2554 4.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 0.8465 3.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8932 0.5366 3.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 1.9532 4.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 1.2456 2.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 2.1885 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 0.2695 1.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 1.4182 1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9518 2.3212 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 1.6113 0.2528 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8591 0.2414 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 -0.5680 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 1.1949 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 -0.9635 3.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 0.7649 4.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 -0.3218 5.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 2.5828 4.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1421 0.4249 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 1.3836 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 24 1 0 0 0 0 M END $$$$ 379_n OpenBabel05251116203D 22 22 0 0 0 0 0 0 0 0999 V2000 0.1308 0.1718 -0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 -0.1364 1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 0.1338 1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 1.2159 1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 -0.1287 3.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9668 0.1218 3.9550 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1113 -0.3224 3.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 -0.0830 3.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 -1.1466 2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 -1.2062 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 -2.4770 2.4449 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 -0.5107 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 0.3085 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 -1.4653 0.1643 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 -0.0902 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 -1.1706 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 0.5217 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -1.1513 3.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9718 0.5590 3.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 0.5289 4.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 -3.0788 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 -1.5065 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 22 1 0 0 0 0 M END $$$$ 380_n OpenBabel05251116203D 24 24 0 0 0 0 0 0 0 0999 V2000 0.0943 -0.1086 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 0.0673 1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 -0.0124 1.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 -0.9663 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 -0.0001 3.4574 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6941 0.0130 4.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 1.1900 3.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5630 1.0687 4.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 2.4262 4.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 1.2075 2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2967 2.1201 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6028 0.1089 1.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 1.1451 1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 2.1031 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7919 0.9665 0.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -0.1280 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5259 -0.7190 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 1.0342 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 -0.8263 3.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 0.0772 5.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 -0.9370 3.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 3.1132 4.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -0.0050 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 1.6116 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 24 1 0 0 0 0 M END $$$$ 381_n OpenBabel05251116203D 22 22 0 0 0 0 0 0 0 0999 V2000 0.2206 -0.1137 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2179 0.1515 1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6241 0.0250 2.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 -0.9451 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 0.0793 3.5345 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7629 -0.1498 4.1531 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 0.9914 3.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8936 1.1469 2.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4321 2.0816 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7574 0.1037 1.8812 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 1.1574 1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 2.1254 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 1.0227 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 0.0449 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 -0.5739 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 1.1536 1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 -0.6759 3.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 -0.2355 5.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 0.8130 4.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2176 1.9112 4.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 -0.1392 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 1.8600 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ 382_n OpenBabel05251116203D 126132 0 0 0 0 0 0 0 0999 V2000 2.3027 5.4177 6.9616 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1491 6.0481 7.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2297 5.1424 8.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 5.4002 9.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0873 3.6990 8.5662 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0886 3.1036 7.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 3.1172 7.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 1.6864 7.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4498 0.8406 7.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9038 -0.0880 7.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9790 0.5239 8.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8948 -0.5664 8.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 1.0789 9.7882 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4652 0.8696 9.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6098 1.2675 10.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2609 -0.3327 8.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9925 1.8686 7.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4089 2.7752 8.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8265 1.4084 6.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5636 0.8060 6.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2435 1.2789 5.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8955 -0.6606 5.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7452 -0.6789 4.7652 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4013 2.1582 8.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1140 2.9025 7.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2685 2.1773 6.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5271 3.3564 7.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2236 2.5299 7.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5729 3.6282 9.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0306 4.6045 6.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0092 4.9168 7.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1989 4.3348 5.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0486 5.7717 7.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2385 6.1851 8.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6932 5.3929 7.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3296 4.0918 6.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3733 4.0589 7.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0501 3.9852 5.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5280 5.1892 4.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3217 6.8242 6.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2278 7.7666 5.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5551 7.2584 5.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7276 9.0433 5.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7192 8.8196 4.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0893 9.3407 5.5336 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8506 10.2880 5.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2695 11.1740 4.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5374 10.1508 4.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8585 10.5321 7.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 11.0522 7.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9469 9.3349 7.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4134 8.1656 7.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5587 7.4433 7.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8921 8.1203 6.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0939 8.8232 7.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8194 11.4118 7.4838 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4758 11.1912 8.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3394 10.1316 8.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0607 11.6913 9.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3532 11.2033 8.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9197 13.0931 8.9012 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6646 11.4020 10.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4158 12.3514 11.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 10.6743 10.6852 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7448 10.6942 11.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7291 11.2325 12.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1032 10.7328 11.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4184 11.5847 10.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2318 12.6238 10.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9288 11.4601 9.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3997 12.4791 8.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1955 9.4066 11.8682 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9206 8.1590 11.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6480 8.2117 12.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8268 7.1120 12.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0018 6.8579 13.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5194 7.7394 12.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7319 5.7892 11.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6849 5.4808 11.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3629 4.7651 12.2442 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3682 5.7769 10.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2872 5.1868 10.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8058 7.0529 9.6208 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6310 7.7932 10.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7914 8.7232 10.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0819 7.2724 10.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8536 8.1197 11.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6723 4.9863 9.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 5.5281 8.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7413 6.6148 8.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 4.9012 6.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6922 4.3015 6.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0162 5.9316 5.7136 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7183 3.9613 6.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9501 4.5844 5.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2046 3.2193 5.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 6.1292 6.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 6.8892 7.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 6.4930 8.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 1.2158 9.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1882 -0.0278 8.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9943 -1.2277 5.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4189 -1.1837 6.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3741 0.0563 4.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8842 2.8063 9.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1945 5.2271 5.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 3.2096 4.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9378 3.7114 4.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1628 5.6980 5.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3713 10.0914 4.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9664 10.7389 5.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 7.0692 6.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6070 8.4520 5.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1618 8.7486 7.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3404 13.6118 9.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5821 9.8564 11.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2067 10.4715 9.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4692 11.5706 10.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3691 12.5077 9.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6418 8.5248 12.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3289 4.8837 12.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5980 7.2565 9.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1175 6.2614 11.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7304 7.7189 11.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9711 5.4899 4.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5094 2.5794 4.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 97 1 0 0 0 0 2 3 1 0 0 0 0 2 98 1 0 0 0 0 2 99 1 0 0 0 0 3 4 1 0 0 0 0 3 89 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 94 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13100 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16101 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22102 1 0 0 0 0 22103 1 0 0 0 0 23104 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 36 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29105 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 32106 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 40 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38107 1 0 0 0 0 38108 1 0 0 0 0 39109 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 52 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 45110 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 48111 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 56 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 54112 1 0 0 0 0 54113 1 0 0 0 0 55114 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 68 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 0 0 0 0 61115 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 62 65 1 0 0 0 0 64116 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 65 72 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 70117 1 0 0 0 0 70118 1 0 0 0 0 71119 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 84 1 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 75 78 1 0 0 0 0 77120 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 78 81 1 0 0 0 0 80121 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 81 88 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 86122 1 0 0 0 0 86123 1 0 0 0 0 87124 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 1 0 0 0 0 91 94 1 0 0 0 0 93125 1 0 0 0 0 94 95 1 0 0 0 0 94 96 1 0 0 0 0 96126 1 0 0 0 0 M END $$$$ 383_n OpenBabel05251116203D 147154 0 0 0 0 0 0 0 0999 V2000 4.6690 7.2818 8.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4132 6.9314 10.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8771 6.3692 9.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7773 7.2972 9.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 4.9882 9.5857 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9011 4.4993 8.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 4.6717 8.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1947 3.1038 8.5429 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 2.0139 7.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8172 1.9796 7.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4019 0.8610 8.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1173 -0.1261 8.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7739 0.9931 9.8437 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9904 0.8946 8.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2773 1.1284 9.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4637 -0.4689 8.4865 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6599 1.9141 7.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 2.9173 7.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1168 1.5926 6.4201 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7178 1.8765 6.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 2.7951 5.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1624 0.7457 5.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8791 0.6799 4.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0918 1.9554 7.6257 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7515 2.9807 6.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3706 2.3345 6.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6948 3.8380 7.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5887 3.2405 7.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0589 4.1124 8.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0677 5.1768 6.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9138 5.6488 7.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5762 4.9141 5.5621 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7845 6.0809 6.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3809 6.1469 7.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8078 5.3641 6.0571 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8891 3.9337 5.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8685 3.5931 5.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0872 3.7888 4.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2220 5.1001 3.7252 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0589 7.5170 6.3709 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0564 8.6773 6.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8187 8.4923 5.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7241 10.1164 6.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0329 10.3617 5.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9598 9.9917 6.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8569 11.3409 6.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5237 12.1364 7.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0879 11.8892 5.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9589 10.9957 7.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6699 10.9810 8.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4236 9.6968 7.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6782 8.8518 6.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6107 7.9049 7.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5552 9.1840 5.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2567 9.2109 6.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9070 12.0278 8.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9474 11.6841 9.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2117 11.0515 8.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1841 12.9035 10.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1331 12.8242 9.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6514 14.1534 9.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2455 12.9241 11.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8979 13.9094 12.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 11.9876 12.3694 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7462 12.6625 12.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 13.6703 12.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3207 12.0216 11.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6384 10.9777 10.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4455 10.4161 10.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9193 9.8570 11.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8066 8.7745 11.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0860 12.0655 13.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4846 11.4494 13.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2916 10.3652 13.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3548 11.5822 15.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8259 11.1798 16.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5960 12.9727 15.4146 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7974 10.7956 14.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4959 11.4075 15.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8099 9.4997 15.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4654 10.7579 13.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5301 10.9062 13.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8948 11.9021 12.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4600 11.8574 12.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2183 12.8835 12.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2638 10.8542 11.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6686 11.5573 10.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2847 9.5152 12.7953 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8425 9.1697 11.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9059 9.4519 11.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7410 7.6132 11.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6897 7.2893 10.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8397 7.0512 12.7095 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5302 6.9280 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0138 6.1951 11.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3367 6.1545 9.5962 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5346 7.7917 9.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8396 7.7836 8.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8210 9.1757 9.9119 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2288 9.5347 9.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6966 8.8514 9.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7135 10.9059 9.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4410 11.6706 10.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0273 7.4841 9.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2012 6.3664 8.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7258 5.4188 9.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2701 6.3436 7.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 7.2020 7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7683 6.4984 5.9873 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 5.0516 7.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2176 4.3630 6.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 5.2357 6.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1567 8.0212 8.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3848 7.8230 10.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 6.1979 10.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7638 1.9590 10.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3881 -0.5207 8.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1058 0.9257 5.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2685 -0.2263 5.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7682 0.3218 4.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1341 3.3349 9.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9660 5.3510 4.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9286 3.1750 3.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1886 3.3672 3.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5695 5.6582 4.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4762 9.2694 6.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4900 12.5479 6.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6654 10.1847 5.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6158 8.5200 4.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1698 10.0493 6.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 14.8814 10.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5350 11.8133 13.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2420 9.4422 10.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3604 10.1216 12.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1381 8.3717 10.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8427 13.0528 16.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5675 9.0168 15.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2439 10.4774 11.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6434 9.8481 11.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5415 11.9249 11.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5313 7.7766 13.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7916 6.8107 9.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9406 11.5225 8.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4380 10.7183 8.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4052 12.6150 10.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9309 6.4961 5.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 4.3851 5.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1113 1 0 0 0 0 2 3 1 0 0 0 0 2114 1 0 0 0 0 2115 1 0 0 0 0 3 4 1 0 0 0 0 3105 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6110 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13116 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16117 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22118 1 0 0 0 0 22119 1 0 0 0 0 23120 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 36 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29121 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 32122 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 40 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38123 1 0 0 0 0 38124 1 0 0 0 0 39125 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 52 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 45126 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 48127 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 56 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 54128 1 0 0 0 0 54129 1 0 0 0 0 55130 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 68 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 0 0 0 0 61131 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 62 65 1 0 0 0 0 64132 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 65 72 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 70133 1 0 0 0 0 70134 1 0 0 0 0 71135 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 84 1 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 75 78 1 0 0 0 0 77136 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 78 81 1 0 0 0 0 80137 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 81 88 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 86138 1 0 0 0 0 86139 1 0 0 0 0 87140 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 89100 1 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 1 0 0 0 0 91 94 1 0 0 0 0 93141 1 0 0 0 0 94 95 1 0 0 0 0 94 96 1 0 0 0 0 94 97 1 0 0 0 0 96142 1 0 0 0 0 97 98 1 0 0 0 0 97 99 1 0 0 0 0 97104 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 100102 1 0 0 0 0 102103 1 0 0 0 0 102143 1 0 0 0 0 102144 1 0 0 0 0 103145 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 105107 1 0 0 0 0 107108 1 0 0 0 0 107109 1 0 0 0 0 107110 1 0 0 0 0 109146 1 0 0 0 0 110111 1 0 0 0 0 110112 1 0 0 0 0 112147 1 0 0 0 0 M END $$$$ 38_n OpenBabel05251116203D 75 76 0 0 0 0 0 0 0 0999 V2000 -0.0608 -0.0005 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 -0.0015 1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 -0.0028 1.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 -0.0031 3.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0004 4.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 0.0145 5.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3933 0.0431 5.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4582 0.0907 7.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8942 0.1196 8.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8246 0.2067 9.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0814 -0.0489 10.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9503 0.0309 11.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4948 0.9944 11.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2474 -0.0200 12.2319 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1833 0.0407 13.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6909 0.9737 13.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6259 0.0711 14.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6777 0.4076 15.5896 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3969 -1.1955 14.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9359 -2.0416 13.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3897 -1.4159 15.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5986 -2.5601 16.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5672 -2.3523 15.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 -2.7375 17.4359 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5340 -3.7117 17.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 -3.3775 17.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 -3.7450 19.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2595 -4.6224 19.6154 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8726 -5.1071 17.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0219 -5.7782 17.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0047 -5.6887 17.8433 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1633 -5.0160 15.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 -5.9635 15.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9586 -4.7960 14.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1359 -3.8737 15.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2348 -3.7913 14.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4419 -4.1859 15.8959 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9768 -1.1340 13.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3700 -1.9953 13.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2761 0.0367 14.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0912 -1.1601 12.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0790 -1.1233 11.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6528 -2.4211 11.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 0.0000 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 -0.8873 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4445 0.8866 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 -0.8842 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 0.8816 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 0.8794 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 -0.8849 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8991 -0.8868 3.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 0.8791 3.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 0.8801 3.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 -0.8852 3.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 -0.8723 5.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 0.8917 5.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9013 0.9198 5.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 -0.8477 5.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 -0.7877 7.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9158 0.9728 7.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4466 0.9773 7.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4374 -0.7814 7.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 -0.5452 9.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4556 1.1929 9.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2127 0.8137 13.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1103 -0.8999 14.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5438 0.1340 15.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0742 -2.7437 19.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2424 -4.0564 19.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3594 -4.8330 20.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8104 -5.3626 17.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 -4.9800 13.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8611 -3.3224 16.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 -0.0806 13.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2749 -2.2134 10.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 5 1 0 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 5 6 1 0 0 0 0 5 53 1 0 0 0 0 5 54 1 0 0 0 0 6 7 1 0 0 0 0 6 55 1 0 0 0 0 6 56 1 0 0 0 0 7 8 1 0 0 0 0 7 57 1 0 0 0 0 7 58 1 0 0 0 0 8 9 1 0 0 0 0 8 59 1 0 0 0 0 8 60 1 0 0 0 0 9 10 1 0 0 0 0 9 61 1 0 0 0 0 9 62 1 0 0 0 0 10 11 1 0 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 17 18 1 0 0 0 0 17 65 1 0 0 0 0 17 66 1 0 0 0 0 18 67 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 27 28 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 31 71 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 40 74 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 75 1 0 0 0 0 M END $$$$ 384_n OpenBabel05251116203D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.0580 0.1186 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 0.0701 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 0.1115 1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 -0.8316 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 0.1913 3.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7268 0.0489 3.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 0.1553 4.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 -1.2254 3.6367 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7645 1.0539 3.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 0.7095 3.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 2.3536 3.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 1.1623 1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2737 2.0549 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3453 0.0300 1.2149 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 1.2910 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 1.2877 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 2.5543 1.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 -0.1055 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 -0.8598 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 0.8968 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 2.8239 3.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 0.1151 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 2.6412 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 23 1 0 0 0 0 M END $$$$ 385_n OpenBabel05251116203D 45 46 0 0 0 0 0 0 0 0999 V2000 -0.3834 -0.3297 0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1775 -0.2135 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3233 -0.0685 1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 -0.9795 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 0.0462 3.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9994 0.1723 3.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -0.7781 3.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 0.3052 5.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 0.6063 5.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 2.1484 5.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 2.6995 6.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4976 0.3631 7.0776 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9036 0.2669 7.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2714 1.2689 7.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1188 -0.4883 8.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5100 -0.5282 9.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6382 -0.2902 6.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1882 -1.2157 6.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5647 0.6580 5.6349 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5105 -0.4669 5.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 -1.4575 5.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9779 -0.4317 3.8593 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 1.3564 2.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 1.3549 2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 2.5875 3.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 1.2640 1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 2.1764 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 0.1624 0.7784 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 1.1366 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 0.9779 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 2.3436 1.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 -0.1552 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 -1.1081 2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 0.6507 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 2.7091 5.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9604 2.4495 4.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7510 2.2004 5.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7350 -1.5090 8.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5896 0.0326 9.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6118 -0.2033 9.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1903 0.1227 5.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5130 0.3764 3.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1857 3.2987 2.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8438 0.0741 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2636 2.9839 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 8 9 1 0 0 0 0 9 20 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 45 1 0 0 0 0 M END $$$$ 386_n OpenBabel05251116203D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.0880 0.1373 0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 0.0558 1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 0.0639 1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 -0.8734 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 0.0811 3.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 0.0023 3.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6372 0.1228 5.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 -1.3179 3.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6992 1.1139 3.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9706 0.8778 3.8478 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 2.3118 3.9505 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6961 1.1864 1.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 2.0753 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3584 0.0337 1.3172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 1.2458 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 1.1794 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 2.5082 1.6896 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 -0.0629 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 -0.8702 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 0.8865 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 -1.2600 3.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 0.2399 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 2.5707 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 23 1 0 0 0 0 M END $$$$ 387_n OpenBabel05251116203D 57 59 0 0 0 0 0 0 0 0999 V2000 -0.2214 -0.1425 0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -0.0943 1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 0.0367 1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 -0.8841 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 0.1069 3.3796 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 0.1165 3.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 -0.8755 3.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 0.2591 5.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 0.0176 5.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 -0.9832 5.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3149 -0.0330 7.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8822 -0.9961 7.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 0.9882 8.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 0.1167 8.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 0.0314 9.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -0.9565 7.5309 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 1.5251 7.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0399 2.2156 8.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 1.9786 6.4679 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 1.0462 5.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0323 1.7610 4.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6258 0.3715 4.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3373 1.2866 3.9211 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7657 1.6077 7.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3066 2.7288 6.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7038 2.7629 6.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3803 3.7739 6.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 4.7512 5.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2639 4.7565 5.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6091 3.7761 6.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3444 5.7685 4.6631 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6525 6.4761 3.9081 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5691 5.8603 4.7824 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7163 1.2148 3.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 1.0277 3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 2.5137 3.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 1.1700 1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 2.0208 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 -0.0309 0.9799 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 1.2378 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 1.1775 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 2.5111 1.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 -0.1375 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 -1.0195 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 0.7449 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 0.8071 8.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 -0.7315 7.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2706 -0.4201 4.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3441 -0.0717 5.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9213 1.8010 4.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2830 1.9926 7.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4677 3.7742 6.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6662 5.4988 5.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5275 3.8696 6.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 3.1917 2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -0.0093 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 2.7402 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 36 55 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 39 56 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 57 1 0 0 0 0 M END $$$$ 388_n OpenBabel05251116203D 66 68 0 0 0 0 0 0 0 0999 V2000 -0.2424 -0.2101 0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 -0.1322 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 -0.0001 1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 -0.9174 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 0.0990 3.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9335 0.1809 3.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3723 -0.7962 3.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0494 0.3581 5.2653 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3676 0.1503 5.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6595 -0.8577 5.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3447 0.1001 7.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8577 -0.8362 7.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 1.1695 8.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 0.1503 7.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8154 0.0379 9.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5559 -0.9483 7.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4522 1.5144 7.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1702 2.2208 8.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9786 2.0507 6.3919 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4497 1.1669 5.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9947 1.9208 4.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5510 0.4526 4.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1820 1.3721 3.7087 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8832 1.4528 7.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5647 2.5373 6.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4875 2.2726 5.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0682 2.4596 7.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4730 1.5387 6.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2434 2.3452 8.6648 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8216 3.6718 6.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8848 3.6029 6.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7467 3.6499 5.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2305 4.9794 7.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2424 5.7764 6.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0419 5.4119 8.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9162 4.8642 7.7681 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0213 4.0020 7.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0994 4.0255 7.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6968 4.6374 5.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2550 5.9900 5.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 1.3073 3.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7193 1.1861 3.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2909 2.5933 3.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4355 1.2278 1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9041 2.0983 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 0.0528 1.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 1.2050 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 1.1009 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3431 2.4311 1.6235 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -0.1451 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5584 -1.0430 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 0.7214 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4039 0.9379 8.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4907 -0.7314 7.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1236 -0.3372 3.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 0.0001 5.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0989 1.4857 4.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1653 2.5662 8.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2915 4.3904 4.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4172 5.8993 8.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9115 4.0822 5.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5660 4.6641 4.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 6.4470 6.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 3.2771 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9760 0.0348 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 2.8839 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 50 1 0 0 0 0 2 3 1 0 0 0 0 2 51 1 0 0 0 0 2 52 1 0 0 0 0 3 4 1 0 0 0 0 3 47 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 41 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 37 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 43 64 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 46 65 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 66 1 0 0 0 0 M END $$$$ 389_n OpenBabel05251116203D 45 46 0 0 0 0 0 0 0 0999 V2000 -0.2346 -0.1282 0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0853 -0.0720 1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 0.0477 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 -0.8843 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 0.1501 3.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 0.1750 3.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 -0.8176 3.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 0.3587 5.1852 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 0.1457 5.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7599 -0.8252 5.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 0.0106 7.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7274 -0.9432 7.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 1.0368 7.8745 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6051 0.0244 8.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4789 -0.1084 9.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3924 -1.0812 7.5801 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3424 1.3504 7.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4225 1.1956 7.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1349 2.2410 8.8646 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9044 2.0387 6.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 1.2286 5.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1066 1.9974 4.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7261 0.5977 4.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6188 1.6068 4.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7643 1.2791 2.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 1.1277 3.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 2.5677 3.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5307 1.2107 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 2.0748 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 0.0276 0.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 1.2290 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 1.1168 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 2.5085 1.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 -0.1631 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5101 -0.9877 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 0.7764 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 1.1957 8.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2390 -1.0569 8.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 3.1152 8.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4354 -0.0116 3.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2959 -0.0399 5.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7514 2.2258 5.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 3.2518 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 0.0130 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 2.6721 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 30 44 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 45 1 0 0 0 0 M END $$$$ 390_n OpenBabel05251116203D 45 46 0 0 0 0 0 0 0 0999 V2000 -0.2346 -0.1282 0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0853 -0.0720 1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 0.0477 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 -0.8843 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 0.1501 3.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 0.1750 3.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 -0.8176 3.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 0.3587 5.1852 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 0.1457 5.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7599 -0.8252 5.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 0.0106 7.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7274 -0.9432 7.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 1.0368 7.8745 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6051 0.0244 8.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4789 -0.1084 9.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3924 -1.0812 7.5801 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3424 1.3504 7.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4225 1.1956 7.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1349 2.2410 8.8646 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9044 2.0387 6.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 1.2286 5.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1066 1.9974 4.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7261 0.5977 4.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6188 1.6068 4.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7643 1.2791 2.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 1.1277 3.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 2.5677 3.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5307 1.2107 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 2.0748 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 0.0276 0.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 1.2290 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 1.1168 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 2.5085 1.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 -0.1631 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5101 -0.9877 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 0.7764 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 1.1957 8.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2390 -1.0569 8.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 3.1152 8.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4354 -0.0116 3.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2959 -0.0399 5.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7514 2.2258 5.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 3.2518 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 0.0130 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 2.6721 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 30 44 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 45 1 0 0 0 0 M END $$$$ 391_n OpenBabel05251116203D 45 46 0 0 0 0 0 0 0 0999 V2000 -0.2346 -0.1282 0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0853 -0.0720 1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 0.0477 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 -0.8843 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 0.1501 3.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 0.1750 3.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 -0.8176 3.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 0.3587 5.1852 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 0.1457 5.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7599 -0.8252 5.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 0.0106 7.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7274 -0.9432 7.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 1.0368 7.8745 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6051 0.0244 8.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4789 -0.1084 9.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3924 -1.0812 7.5801 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3424 1.3504 7.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4225 1.1956 7.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1349 2.2410 8.8646 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9044 2.0387 6.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 1.2286 5.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1066 1.9974 4.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7261 0.5977 4.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6188 1.6068 4.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7643 1.2791 2.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 1.1277 3.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 2.5677 3.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5307 1.2107 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 2.0748 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 0.0276 0.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 1.2290 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 1.1168 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 2.5085 1.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 -0.1631 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5101 -0.9877 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 0.7764 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 1.1957 8.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2390 -1.0569 8.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 3.1152 8.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4354 -0.0116 3.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2959 -0.0399 5.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7514 2.2258 5.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 3.2518 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 0.0130 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 2.6721 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 30 44 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 45 1 0 0 0 0 M END $$$$ 392_n OpenBabel05251116203D 45 46 0 0 0 0 0 0 0 0999 V2000 -0.2346 -0.1282 0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0853 -0.0720 1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 0.0477 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 -0.8843 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 0.1501 3.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 0.1750 3.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 -0.8176 3.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 0.3587 5.1852 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 0.1457 5.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7599 -0.8252 5.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 0.0106 7.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7274 -0.9432 7.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 1.0368 7.8745 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6051 0.0244 8.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4789 -0.1084 9.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3924 -1.0812 7.5801 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3424 1.3504 7.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4225 1.1956 7.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1349 2.2410 8.8646 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9044 2.0387 6.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 1.2286 5.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1066 1.9974 4.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7261 0.5977 4.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6188 1.6068 4.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7643 1.2791 2.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 1.1277 3.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 2.5677 3.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5307 1.2107 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 2.0748 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 0.0276 0.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 1.2290 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 1.1168 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 2.5085 1.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 -0.1631 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5101 -0.9877 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 0.7764 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 1.1957 8.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2390 -1.0569 8.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 3.1152 8.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4354 -0.0116 3.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2959 -0.0399 5.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7514 2.2258 5.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 3.2518 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 0.0130 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 2.6721 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 30 44 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 45 1 0 0 0 0 M END $$$$ 393_n OpenBabel05251116203D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.0432 0.0859 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 0.0233 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4675 0.0752 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 -0.8454 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 0.0870 3.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 0.0450 3.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 0.2404 4.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 -1.2777 3.8387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 1.0945 3.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 0.8178 3.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 2.3079 3.9540 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 1.1962 1.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2590 2.0849 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 0.0424 1.3094 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 1.2878 1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 1.2768 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6903 2.5348 1.7748 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9672 -0.0981 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 -0.9136 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5764 0.8410 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 -1.3091 3.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3116 0.1343 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 2.5767 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 23 1 0 0 0 0 M END $$$$ 39_n OpenBabel05251116203D 51 51 0 0 0 0 0 0 0 0999 V2000 -0.0223 0.0004 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 0.0009 1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 0.0011 2.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -0.0002 3.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 -0.0065 4.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -0.0218 5.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 -0.0457 6.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2969 -0.0578 7.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 -0.0494 8.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8837 0.2281 9.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2621 0.1788 9.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6732 -0.7777 9.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3621 0.1883 11.3827 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7307 0.0174 11.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0921 -0.9504 11.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7655 -0.0408 13.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0948 -0.2525 13.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6600 1.1318 11.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6968 0.8811 11.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3900 2.3956 11.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5257 1.2243 9.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0874 2.0938 9.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0671 0.0508 9.1379 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 1.3722 9.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9991 1.3729 8.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5612 2.6527 9.7778 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 0.0002 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 -0.8871 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 0.8877 -0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 -0.8817 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 0.8833 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 0.8838 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 -0.8812 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 -0.8819 3.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 0.8839 3.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 0.8787 3.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 -0.8854 3.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 -0.9008 5.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3072 0.8667 6.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7874 0.8376 5.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 -0.9242 5.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7878 -0.9426 8.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 0.8160 8.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 0.7382 7.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2218 -1.0099 7.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1463 -0.8683 13.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3631 0.8789 13.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1099 0.0347 14.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9663 2.9833 11.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9559 0.1342 8.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 2.6461 9.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 51 1 0 0 0 0 M END $$$$ 394_n OpenBabel05251116203D 29 29 0 0 0 0 0 0 0 0999 V2000 -0.2124 -0.0287 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 -0.0705 1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 0.0320 1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 -0.8924 1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4544 0.1181 3.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 0.1543 3.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 0.3860 4.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 -1.1491 3.7833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 1.2647 3.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 2.2183 3.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 1.1806 3.5983 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 2.5774 3.2518 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2956 2.4446 4.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2535 3.7280 3.7113 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4649 2.4699 1.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 1.1807 1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 2.0224 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2179 -0.0259 1.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0947 1.2364 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 1.2156 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 2.4931 1.7099 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 -0.1681 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5109 -1.0153 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 0.7374 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1078 -1.1104 3.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5897 0.4093 3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9760 3.0447 3.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 -0.0620 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 2.4840 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 13 27 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 29 1 0 0 0 0 M END $$$$ 395_n OpenBabel05251116203D 24 24 0 0 0 0 0 0 0 0999 V2000 -0.0472 0.1456 0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 0.0912 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4751 0.0999 1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -0.8517 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 0.1688 3.3631 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 0.0571 3.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 0.1980 5.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -1.2609 3.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 1.1385 3.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 0.8998 3.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 2.4329 3.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 1.1560 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3241 2.0194 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 -0.0355 1.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 1.2613 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 1.2193 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 2.5343 1.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -0.0769 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4712 -0.8271 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 0.9321 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -1.2375 2.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 2.7203 3.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 0.0837 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 2.6180 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 24 1 0 0 0 0 M END $$$$ 396_n OpenBabel05251116203D 24 24 0 0 0 0 0 0 0 0999 V2000 -0.0472 0.1456 0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 0.0912 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4751 0.0999 1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -0.8517 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 0.1688 3.3631 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 0.0571 3.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 0.1980 5.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -1.2609 3.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 1.1385 3.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 0.8998 3.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 2.4329 3.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 1.1560 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3241 2.0194 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 -0.0355 1.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 1.2613 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 1.2193 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 2.5343 1.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -0.0769 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4712 -0.8271 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 0.9321 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -1.2375 2.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 2.7203 3.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 0.0837 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 2.6180 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 24 1 0 0 0 0 M END $$$$ 397_n OpenBabel05251116203D 24 24 0 0 0 0 0 0 0 0999 V2000 -0.0472 0.1456 0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 0.0912 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4751 0.0999 1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -0.8517 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 0.1688 3.3631 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 0.0571 3.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 0.1980 5.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -1.2609 3.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 1.1385 3.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 0.8998 3.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 2.4329 3.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 1.1560 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3241 2.0194 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 -0.0355 1.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 1.2613 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 1.2193 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 2.5343 1.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -0.0769 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4712 -0.8271 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 0.9321 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -1.2375 2.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 2.7203 3.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 0.0837 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 2.6180 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 24 1 0 0 0 0 M END $$$$ 398_n OpenBabel05251116203D 24 24 0 0 0 0 0 0 0 0999 V2000 -0.0472 0.1456 0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 0.0912 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4751 0.0999 1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -0.8517 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 0.1688 3.3631 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 0.0571 3.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 0.1980 5.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -1.2609 3.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 1.1385 3.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 0.8998 3.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 2.4329 3.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 1.1560 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3241 2.0194 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 -0.0355 1.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 1.2613 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 1.2193 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 2.5343 1.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -0.0769 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4712 -0.8271 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 0.9321 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -1.2375 2.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 2.7203 3.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 0.0837 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 2.6180 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 24 1 0 0 0 0 M END $$$$ 399_n OpenBabel05251116203D 24 24 0 0 0 0 0 0 0 0999 V2000 -0.0472 0.1456 0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 0.0912 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4751 0.0999 1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -0.8517 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 0.1688 3.3631 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 0.0571 3.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 0.1980 5.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -1.2609 3.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 1.1385 3.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 0.8998 3.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 2.4329 3.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 1.1560 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3241 2.0194 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 -0.0355 1.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 1.2613 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 1.2193 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 2.5343 1.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -0.0769 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4712 -0.8271 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 0.9321 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -1.2375 2.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 2.7203 3.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 0.0837 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 2.6180 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 24 1 0 0 0 0 M END $$$$ 400_n OpenBabel05251116203D 24 24 0 0 0 0 0 0 0 0999 V2000 -0.0472 0.1456 0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 0.0912 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4751 0.0999 1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -0.8517 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 0.1688 3.3631 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 0.0571 3.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 0.1980 5.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -1.2609 3.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 1.1385 3.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 0.8998 3.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 2.4329 3.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 1.1560 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3241 2.0194 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 -0.0355 1.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 1.2613 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 1.2193 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 2.5343 1.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -0.0769 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4712 -0.8271 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 0.9321 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -1.2375 2.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 2.7203 3.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 0.0837 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 2.6180 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 24 1 0 0 0 0 M END $$$$ 401_n OpenBabel05251116203D 29 29 0 0 0 0 0 0 0 0999 V2000 -0.1504 -0.0022 0.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 0.0229 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 0.1258 1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -0.8162 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 0.2424 3.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9992 0.1329 3.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.8661 3.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 0.2043 5.2134 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 -0.1101 5.8969 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1758 -0.3516 7.4458 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.2839 5.9887 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -1.1720 5.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 1.2132 3.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9398 0.9607 3.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 2.5104 3.7142 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 1.2337 1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2004 2.1099 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 0.0621 1.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1973 1.2966 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 1.2133 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6993 2.5817 1.6453 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 -0.1645 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 -0.9021 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5882 0.8557 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0040 -0.4768 7.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9255 1.3774 5.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 3.0917 3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 0.0674 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 2.6042 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 29 1 0 0 0 0 M END $$$$ 402_n OpenBabel05251116203D 60 62 0 0 0 0 0 0 0 0999 V2000 -0.1929 -0.0734 0.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0413 -0.0268 1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 0.0821 2.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 -0.8601 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6581 0.2007 3.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 0.1376 3.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4226 -0.8473 3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3123 0.1945 5.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8701 0.1038 5.7485 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2360 -1.3832 5.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8018 1.1022 5.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -0.0354 7.3466 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5853 0.0886 7.8010 P 0 0 0 0 0 0 0 0 0 0 0 0 7.2577 -1.1829 7.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3091 1.3468 7.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 -0.3134 9.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1042 -0.0150 9.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4931 -0.6457 11.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1697 -1.6934 11.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9256 -0.5889 11.2846 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2155 -0.9122 12.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1502 -2.0025 12.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0766 -0.2084 13.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3974 0.7343 13.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5585 -1.0359 14.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0074 0.1085 12.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9941 1.1885 12.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7183 -0.3141 12.8065 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6006 -0.5350 12.9682 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9565 -0.0170 14.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2189 0.2939 14.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2665 0.0909 13.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4209 0.4517 13.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8669 -0.5424 12.3683 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5946 -0.9759 12.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4115 -1.7086 11.1185 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8444 1.2641 3.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9154 1.1109 3.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5242 2.5219 3.7523 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 1.2500 1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 2.1352 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2223 0.0914 1.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 1.2406 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 1.0861 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5619 2.5272 1.6341 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 -0.2039 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 -0.9414 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 0.8216 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 -1.5445 5.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2256 -1.0634 6.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2269 1.0740 9.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8205 -0.3686 9.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7133 -1.4018 14.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3690 0.3794 13.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1800 0.1162 14.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5205 0.6895 15.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5812 -0.7846 11.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7843 3.2320 3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0989 0.1336 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 2.5213 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 37 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 49 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 50 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 54 1 0 0 0 0 29 35 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 35 36 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 39 58 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 42 59 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 60 1 0 0 0 0 M END $$$$ 403_n OpenBabel05251116203D 129134 0 0 0 0 0 0 0 0999 V2000 -0.3666 0.0037 -0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -0.0003 1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 0.0351 1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 -0.9369 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 0.1887 3.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 0.1046 3.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 -0.9044 3.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 0.2442 5.6250 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4560 0.1255 6.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7691 -0.6316 5.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1237 -0.3282 7.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 0.4759 8.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5317 -1.5622 8.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9148 -1.5406 9.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6058 -0.5189 7.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2456 0.7240 6.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0435 1.3780 7.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7031 0.7674 6.5973 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1309 1.9920 5.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7415 1.9341 4.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6445 2.1739 5.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1888 2.4140 6.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2657 0.9179 5.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6902 1.0422 5.0605 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8227 3.2999 4.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3682 4.5463 5.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9852 4.6152 6.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7399 6.0842 4.2848 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8243 7.3422 5.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8027 6.9671 5.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6097 8.8140 4.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5397 9.3899 4.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1395 8.9790 3.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2874 10.3555 3.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5964 9.4353 5.7557 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0959 9.5162 7.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0040 10.0841 6.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2833 10.2991 8.0358 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8043 10.2394 9.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7520 9.1944 9.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9844 10.9406 10.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0853 12.0321 10.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4909 10.6192 10.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7954 11.5066 11.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5267 10.5218 11.8107 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8999 10.9466 11.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8334 12.0230 11.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5928 10.6876 13.6691 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3784 11.1610 13.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7008 10.4927 12.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4137 10.8960 14.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2968 11.6027 15.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3798 9.4624 15.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2250 9.3698 16.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7416 11.0744 13.9458 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0295 12.3522 13.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0030 12.2650 12.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1394 13.3356 14.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9817 12.7737 12.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1432 13.8094 12.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0825 11.9623 11.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5927 12.6395 12.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5400 13.2796 13.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6451 13.1719 12.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7852 10.3326 10.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8257 10.6461 10.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7824 8.8929 10.8973 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2388 10.8149 9.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1954 11.9122 9.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2068 10.4544 8.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3812 8.0916 7.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7908 8.0506 8.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1873 7.2813 7.6788 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4236 7.4567 6.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3172 8.0954 6.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8202 6.2492 7.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8777 4.4551 5.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4806 5.3307 6.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0747 4.2700 4.4622 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7003 3.3085 6.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3343 3.4645 7.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3531 3.3824 7.1013 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5541 1.1607 5.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9317 2.0457 4.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6299 0.1039 4.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 1.4842 5.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1445 2.0088 6.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 2.5118 5.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 1.1751 2.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 1.0581 3.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 2.4847 3.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 1.0774 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0084 1.9363 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 -0.1083 0.9425 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0008 1.1395 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 0.9896 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 2.4672 1.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 -0.1722 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 -0.9078 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 0.8544 1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9128 -2.4867 7.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 -1.5466 8.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6307 -2.3784 9.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9469 0.7831 4.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0092 0.0307 5.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0422 0.2635 4.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0848 8.7119 3.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7494 8.3962 2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9315 10.4423 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2921 9.5936 10.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0870 10.7781 9.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8609 11.2395 11.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7586 8.7548 14.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3794 9.1610 15.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3284 8.4270 16.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9660 14.2042 14.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6914 12.4744 10.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9380 13.5694 12.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4904 8.5985 11.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3866 11.2615 8.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5751 7.7015 8.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7832 6.3111 7.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1589 4.5188 4.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3913 3.7529 8.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0213 0.4738 3.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6938 2.4645 4.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 2.8652 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 -0.0120 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 2.4541 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 98 1 0 0 0 0 2 3 1 0 0 0 0 2 99 1 0 0 0 0 2100 1 0 0 0 0 3 4 1 0 0 0 0 3 95 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 89 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 86 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13101 1 0 0 0 0 13102 1 0 0 0 0 14103 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 83 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 80 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 23 24 1 0 0 0 0 23104 1 0 0 0 0 23105 1 0 0 0 0 24106 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 77 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 74 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 33 34 1 0 0 0 0 33107 1 0 0 0 0 33108 1 0 0 0 0 34109 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 71 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 45 1 0 0 0 0 43 44 1 0 0 0 0 43110 1 0 0 0 0 43111 1 0 0 0 0 44112 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 65 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 62 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 55 1 0 0 0 0 53 54 1 0 0 0 0 53113 1 0 0 0 0 53114 1 0 0 0 0 54115 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 58116 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 0 0 0 0 61117 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64118 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 65 68 1 0 0 0 0 67119 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70120 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 71 74 1 0 0 0 0 73121 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 76122 1 0 0 0 0 77 78 1 0 0 0 0 77 79 1 0 0 0 0 77 80 1 0 0 0 0 79123 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 82124 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 83 86 1 0 0 0 0 85125 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88126 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 89 92 1 0 0 0 0 91127 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 92 95 1 0 0 0 0 94128 1 0 0 0 0 95 96 1 0 0 0 0 95 97 1 0 0 0 0 97129 1 0 0 0 0 M END $$$$ 40_n OpenBabel05251116203D 27 26 0 0 0 0 0 0 0 0999 V2000 -0.0079 0.0000 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 -0.0000 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4423 -0.0000 2.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 -0.0000 3.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 -0.0000 4.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 -0.0000 5.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3342 -0.0000 6.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3596 0.0000 7.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 0.0000 8.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 0.0000 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 -0.8874 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 0.8874 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 -0.8825 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 0.8825 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9762 0.8824 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9762 -0.8824 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 -0.8825 3.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 0.8825 3.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4231 0.8825 3.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4231 -0.8825 3.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 -0.8825 6.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 0.8825 6.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8811 0.8754 5.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8811 -0.8754 5.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 -0.8912 8.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 0.8912 8.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6972 0.0000 9.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 M END $$$$ 404_n OpenBabel05251116203D 108112 0 0 0 0 0 0 0 0999 V2000 -0.2863 -0.1664 0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1544 -0.1010 1.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 0.0115 1.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8182 -0.9051 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 0.0758 3.3549 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 0.1265 3.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3477 -0.8379 3.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0364 0.2269 5.6468 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8944 0.0731 6.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 -0.9254 5.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2323 0.0417 7.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -0.8994 7.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 1.1151 8.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7703 0.1171 7.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0423 0.0143 8.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3900 -0.9800 7.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3020 1.4824 7.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2084 2.1914 8.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5207 2.0018 6.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 1.1109 5.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1693 1.8421 4.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7205 0.4331 4.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1512 1.3900 3.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7011 1.4357 6.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1910 2.5063 5.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9259 2.1613 4.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7394 2.5273 6.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0932 1.5930 5.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2450 2.5509 7.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2646 3.7363 5.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3616 3.7256 5.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 3.6196 3.8613 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7903 5.0474 5.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5055 5.2433 6.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5288 4.9570 6.5429 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5934 3.9417 6.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8628 3.9625 6.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8558 4.3917 4.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1790 5.6314 5.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9132 6.5268 4.8019 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8992 7.8268 5.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8754 7.5520 5.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1179 9.2406 5.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7049 9.2456 4.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5001 9.5973 5.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3773 10.2755 5.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4751 11.2821 5.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9720 9.9790 5.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9689 10.2837 7.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7876 11.0111 7.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5539 9.0521 7.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9950 7.8405 7.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6989 7.0794 7.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6361 7.5378 7.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8143 7.3407 9.3342 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9943 10.7831 8.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2910 10.6338 9.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9530 9.6263 9.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3671 11.6023 10.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3341 11.2504 10.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4117 12.9216 9.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7436 11.6297 11.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0721 12.3044 12.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5081 10.3250 12.5512 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2238 12.0382 12.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6917 11.4218 12.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3457 13.7556 12.7851 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0185 11.9240 11.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7737 10.7610 10.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4488 10.9035 9.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2485 9.4857 10.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5923 9.6356 11.3919 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 1.2879 3.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 1.1613 3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 2.5528 3.5921 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 1.2571 1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8921 2.1491 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1011 0.1070 0.9857 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9502 1.2192 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 1.1091 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 2.4610 1.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2385 -0.1719 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 -1.0089 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7279 0.7559 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6213 0.8884 9.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3399 -0.7471 6.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1975 -0.3609 3.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6086 -0.0012 4.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1090 1.2806 3.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1923 2.3321 7.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0526 4.4730 3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0976 3.6737 4.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5385 4.5233 4.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 6.2888 4.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5609 10.4079 4.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6031 10.4782 6.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 6.6380 7.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9307 8.3605 7.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 7.3946 9.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8296 13.4941 10.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7217 10.3621 13.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4519 14.0444 12.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2149 8.6121 10.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6364 9.2654 11.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6565 10.5244 11.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 3.2556 3.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 0.1380 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 2.7999 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 82 1 0 0 0 0 2 3 1 0 0 0 0 2 83 1 0 0 0 0 2 84 1 0 0 0 0 3 4 1 0 0 0 0 3 79 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 73 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 85 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 86 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 87 1 0 0 0 0 22 88 1 0 0 0 0 23 89 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 36 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29 90 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 32 91 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 40 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 39 94 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 52 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 45 95 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 48 96 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 56 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 54 97 1 0 0 0 0 54 98 1 0 0 0 0 55 99 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 69 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 0 0 0 0 61100 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 62 65 1 0 0 0 0 64101 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 65 68 1 0 0 0 0 67102 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 71103 1 0 0 0 0 71104 1 0 0 0 0 72105 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 73 76 1 0 0 0 0 75106 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 76 79 1 0 0 0 0 78107 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 81108 1 0 0 0 0 M END $$$$ 405_n OpenBabel05251116203D 21 21 0 0 0 0 0 0 0 0999 V2000 0.0712 0.1759 -0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 0.2020 1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 0.1347 1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 -0.8349 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5059 0.2104 3.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 -0.2076 3.8931 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 0.8707 3.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 1.0561 2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4824 1.9276 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5041 -0.0815 1.4247 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 1.2633 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 1.2415 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 2.5674 1.8021 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 0.0055 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4554 -0.6631 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 1.1000 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 -0.1768 4.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 0.6036 3.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 1.8075 4.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 -0.0709 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3475 2.8648 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ 406_n OpenBabel05251116203D 28 28 0 0 0 0 0 0 0 0999 V2000 0.0918 0.3260 -0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 -0.0279 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3961 -0.1136 1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0189 0.7073 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 -1.3341 1.5426 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 -0.0968 3.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 0.8662 3.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 -0.1835 3.9633 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 -0.0594 5.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -0.2045 5.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 1.2651 5.7818 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 -1.1259 6.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 -0.8747 7.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6469 -2.4232 6.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 -1.1523 5.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0879 -2.0150 6.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 0.0410 6.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -1.2633 4.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 -1.2273 3.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 -2.5353 3.7499 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7601 0.1097 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5187 -0.9935 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 0.7382 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 -1.2117 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 1.2500 6.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 -2.7373 5.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 -0.1400 6.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 -2.4613 2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 28 1 0 0 0 0 M END $$$$ 407_n OpenBabel05251116203D 28 28 0 0 0 0 0 0 0 0999 V2000 0.0918 0.3260 -0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 -0.0279 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3961 -0.1136 1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0189 0.7073 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 -1.3341 1.5426 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 -0.0968 3.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 0.8662 3.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 -0.1835 3.9633 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 -0.0594 5.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -0.2045 5.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 1.2651 5.7818 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 -1.1259 6.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 -0.8747 7.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6469 -2.4232 6.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 -1.1523 5.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0879 -2.0150 6.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 0.0410 6.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -1.2633 4.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 -1.2273 3.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 -2.5353 3.7499 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7601 0.1097 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5187 -0.9935 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 0.7382 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 -1.2117 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 1.2500 6.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 -2.7373 5.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 -0.1400 6.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 -2.4613 2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 28 1 0 0 0 0 M END $$$$ 408_n OpenBabel05251116203D 22 21 0 0 0 0 0 0 0 0999 V2000 0.0347 -0.0498 0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 0.0192 1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 0.0443 2.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 -0.7938 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1044 1.2628 1.6055 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 -0.0548 3.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 0.8142 3.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 -1.2337 3.9396 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 -0.0874 4.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9586 -0.2962 5.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9937 -0.6760 6.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3141 -0.0478 6.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2348 -0.0212 7.5837 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3518 0.1167 5.6424 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 0.0197 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 -0.8562 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5165 0.9283 1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0526 1.0703 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -1.2327 4.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4266 0.8591 3.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4823 -0.9100 3.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1469 0.1169 7.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ 409_n OpenBabel05251116203D 27 26 0 0 0 0 0 0 0 0999 V2000 0.0986 -0.2039 -0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -0.0395 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4816 0.0275 1.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 -0.7897 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 1.2644 1.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 -0.0523 3.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 0.8370 3.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 -1.2162 3.9067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8691 -0.0746 4.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 -1.0002 3.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 1.0145 3.6257 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 0.0242 5.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 -0.0090 6.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 -0.0145 7.8015 P 0 0 0 0 0 0 0 0 0 0 0 0 5.6824 -0.1645 8.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -1.4090 8.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 1.1369 8.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 0.0049 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 -0.8825 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4805 0.8899 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9139 1.3573 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 -1.0008 4.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 1.0073 4.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1946 -0.8043 6.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 0.9718 5.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9138 0.4052 8.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 -1.3406 9.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M END $$$$ 410_n OpenBabel05251116203D 27 26 0 0 0 0 0 0 0 0999 V2000 0.0986 -0.2039 -0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -0.0395 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4816 0.0275 1.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 -0.7897 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 1.2644 1.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 -0.0523 3.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 0.8370 3.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 -1.2162 3.9067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8691 -0.0746 4.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 -1.0002 3.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 1.0145 3.6257 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 0.0242 5.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 -0.0090 6.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 -0.0145 7.8015 P 0 0 0 0 0 0 0 0 0 0 0 0 5.6824 -0.1645 8.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -1.4090 8.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 1.1369 8.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 0.0049 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 -0.8825 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4805 0.8899 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9139 1.3573 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 -1.0008 4.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 1.0073 4.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1946 -0.8043 6.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 0.9718 5.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9138 0.4052 8.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 -1.3406 9.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M END $$$$ 411_n OpenBabel05251116203D 18 17 0 0 0 0 0 0 0 0999 V2000 0.0032 -0.0939 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 0.0058 1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 0.0453 1.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 -0.8036 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0699 1.2552 1.5174 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4634 0.0048 3.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 0.8833 3.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7802 -1.1510 3.9967 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 -0.0150 4.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 -0.0654 5.4663 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 0.0207 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 -0.8608 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 0.9223 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0146 1.0647 1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 -1.1533 4.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 0.8779 3.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4299 -0.9095 3.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7706 -0.0278 5.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ 412_n OpenBabel05251116203D 19 18 0 0 0 0 0 0 0 0999 V2000 0.0430 -0.1457 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -0.0126 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 -0.0005 1.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 -0.8490 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 1.1915 1.5784 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3705 -0.0114 3.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.0417 4.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 0.0264 5.7384 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1269 -0.1301 6.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 -1.3641 6.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 1.1920 6.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 0.0444 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5309 -0.8580 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 0.9186 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 1.1095 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 -0.8892 3.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8569 0.8941 3.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2383 0.1702 7.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 -1.3053 7.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ 413_n OpenBabel05251116203D 33 33 0 0 0 0 0 0 0 0999 V2000 0.1169 0.1161 -0.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0615 0.0723 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -0.0405 1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 -0.1676 3.3853 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 0.0143 4.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 -0.0787 5.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4778 -1.2495 6.0822 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 -1.2705 5.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8006 -1.4602 3.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1301 -1.3431 7.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3256 -2.6175 7.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0865 -2.8515 9.4605 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 -4.1971 9.2645 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 -1.8222 9.8886 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0804 -3.2121 10.2221 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 0.0753 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 -0.7814 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 0.9754 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 0.8725 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -0.8753 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 0.9884 3.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3462 -0.7559 3.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 -0.1370 6.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8272 0.8524 6.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 -2.1069 5.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 -0.3509 5.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 -2.2684 3.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 -1.7898 3.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 -0.4588 7.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -1.3898 8.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5025 7.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 -2.5887 7.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4241 -4.4027 10.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 13 33 1 0 0 0 0 M END $$$$ 41_n OpenBabel05251116203D 25 24 0 0 0 0 0 0 0 0999 V2000 -0.0129 0.0029 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 0.0069 1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 0.0112 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 0.0115 3.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 0.0028 4.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 -0.0257 5.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4029 -0.0878 6.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 -0.1669 7.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 0.4540 8.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 0.0004 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 -0.8849 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 0.8896 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 -0.8760 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5249 0.8893 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 0.8942 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 -0.8705 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 -0.8693 3.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 0.8964 3.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4434 0.8910 3.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 -0.8733 3.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 -0.8933 6.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 0.8639 6.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 0.7974 5.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9047 -0.9797 5.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7395 -0.8858 8.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 M END $$$$ 414_n OpenBabel05251116203D 33 32 0 0 0 0 0 0 0 0999 V2000 -0.0439 0.1823 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 0.0373 1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 -0.0187 1.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 -0.0929 3.4471 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 -1.2529 3.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 -1.4402 5.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 -2.4328 5.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0105 -0.0330 3.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 0.1004 5.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3361 0.7064 5.8995 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.2477 3.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0862 1.3752 3.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7722 -1.3138 3.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0609 -1.5044 3.9172 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 0.1347 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 -0.8808 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 0.8950 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 0.8957 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -0.8527 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 -2.1949 3.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2898 -1.1642 3.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 -0.5120 5.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -1.8130 5.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5581 -2.6318 6.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 -0.8842 5.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 0.7216 5.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 0.1904 6.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 2.1499 3.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 1.2484 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2994 2.3223 3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 -1.3016 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.2157 3.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5566 -2.0854 3.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 M END $$$$ 415_n OpenBabel05251116203D 10 9 0 0 0 0 0 0 0 0999 V2000 -0.0022 0.0000 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 0.0000 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 0.0000 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 0.0000 3.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 0.0000 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5259 -0.8841 1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5259 0.8841 1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9779 0.8841 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9779 -0.8841 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3884 0.0000 3.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 M END $$$$ 416_n OpenBabel05251116203D 17 16 0 0 0 0 0 0 0 0999 V2000 -0.1014 0.0000 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 0.0000 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 0.0000 1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5571 0.0000 3.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9157 -0.0000 3.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 -0.0000 5.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2974 0.0000 5.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0517 0.0000 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 -0.8841 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 0.8841 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 0.8859 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 -0.8859 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4357 0.8859 3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4357 -0.8859 3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 -0.8841 5.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 0.8841 5.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2611 0.0000 6.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 M END $$$$ 417_n OpenBabel05251116203D 24 23 0 0 0 0 0 0 0 0999 V2000 -0.0827 -0.0000 0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 -0.0000 1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 -0.0000 1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.0000 3.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 -0.0000 3.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9137 -0.0000 5.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 -0.0000 5.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 -0.0000 7.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7962 -0.0000 7.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8885 0.0000 8.9941 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0306 -0.0000 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 -0.8841 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 0.8841 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9768 0.8859 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9768 -0.8859 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 0.8859 3.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 -0.8859 3.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 -0.8859 5.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 0.8859 5.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 -0.8859 7.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 0.8859 7.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3103 0.8841 7.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3103 -0.8841 7.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8364 -0.0000 9.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 M END $$$$ 418_n OpenBabel05251116203D 31 30 0 0 0 0 0 0 0 0999 V2000 -0.1335 0.0000 0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 -0.0000 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 0.0000 1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5288 0.0000 3.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8876 0.0000 3.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 0.0000 5.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 -0.0000 5.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3709 -0.0000 7.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8365 0.0000 7.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9204 0.0000 8.9476 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2783 0.0000 9.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3127 -0.0000 10.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6575 0.0000 11.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 0.0000 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5326 -0.8841 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5326 0.8841 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 0.8859 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 -0.8859 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 0.8859 3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 -0.8859 3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 -0.8858 5.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 0.8858 5.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8684 -0.8858 7.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8684 0.8858 7.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3391 0.8859 7.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3391 -0.8859 7.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7988 0.8859 9.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7988 -0.8859 9.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7996 -0.8841 11.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7996 0.8841 11.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 0.0000 12.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 M END $$$$ 419_n OpenBabel05251116203D 38 37 0 0 0 0 0 0 0 0999 V2000 -0.1211 -0.0000 -0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 -0.0000 1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -0.0000 1.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 0.0000 3.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8802 0.0000 3.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 -0.0000 5.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -0.0000 5.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 0.0000 7.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8118 0.0000 7.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8909 0.0000 8.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2471 -0.0000 9.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2794 0.0000 10.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6359 0.0000 11.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7146 0.0000 12.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1784 0.0000 13.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2807 0.0000 14.6317 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0000 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 -0.8841 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 0.8841 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 0.8859 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -0.8859 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 0.8859 3.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 -0.8859 3.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 -0.8858 5.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 0.8858 5.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 -0.8859 7.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 0.8859 7.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3159 0.8859 7.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3159 -0.8859 7.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7686 0.8858 9.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7686 -0.8858 9.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7581 -0.8859 11.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7581 0.8859 11.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2111 -0.8859 13.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2111 0.8859 13.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6897 0.8841 12.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6897 -0.8841 12.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2301 0.0000 14.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 M END $$$$ 420_n OpenBabel05251116203D 45 44 0 0 0 0 0 0 0 0999 V2000 -0.1335 0.0000 -0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0349 -0.0000 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -0.0000 1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5048 0.0000 3.2495 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8613 0.0000 3.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 0.0000 5.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 -0.0000 5.6632 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 -0.0000 7.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7997 -0.0000 7.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8845 -0.0000 8.9364 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2432 -0.0000 9.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2851 -0.0000 10.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6443 -0.0000 11.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7340 -0.0000 12.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2013 -0.0000 13.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2928 0.0000 14.6013 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6536 -0.0000 15.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6997 -0.0000 16.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0483 0.0000 17.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 -0.0000 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -0.8842 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 0.8842 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 0.8858 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -0.8858 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 0.8860 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 -0.8860 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 -0.8859 5.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 0.8859 5.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8312 -0.8860 7.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8312 0.8860 7.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3028 0.8858 7.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3028 -0.8858 7.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 0.8858 8.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -0.8858 8.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 -0.8860 11.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 0.8860 11.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2330 -0.8859 13.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2330 0.8859 13.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7021 0.8860 12.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7021 -0.8860 12.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1714 0.8858 14.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1714 -0.8858 14.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1898 -0.8842 16.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1898 0.8842 16.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0187 0.0000 17.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 M END $$$$ 421_n OpenBabel05251116203D 52 51 0 0 0 0 0 0 0 0999 V2000 -0.1448 -0.0000 -0.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 -0.0000 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 -0.0000 1.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -0.0000 3.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 -0.0000 3.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 0.0000 5.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2493 -0.0000 5.6456 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3321 0.0000 7.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7973 0.0000 7.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8805 -0.0000 8.9187 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2382 -0.0000 9.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 -0.0000 10.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6330 -0.0000 11.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 0.0000 12.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1814 0.0000 13.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2642 0.0000 14.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6215 0.0000 15.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6568 0.0000 16.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0140 0.0000 17.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0934 0.0000 18.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5571 0.0000 18.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6583 -0.0000 20.2788 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 -0.0000 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 -0.8841 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 0.8841 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9237 0.8858 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9237 -0.8858 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 0.8859 3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 -0.8859 3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 -0.8859 5.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 0.8859 5.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 -0.8859 7.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 0.8859 7.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3004 0.8858 7.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3004 -0.8858 7.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7585 0.8858 8.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7585 -0.8858 8.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 -0.8858 11.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 0.8858 11.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2131 -0.8858 13.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2131 0.8858 13.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6845 0.8859 12.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6845 -0.8859 12.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1421 0.8859 14.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1421 -0.8859 14.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1360 -0.8859 16.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1360 0.8859 16.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5898 -0.8858 18.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5898 0.8858 18.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0687 0.8841 18.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0687 -0.8841 18.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6074 0.0000 20.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 M END $$$$ 422_n OpenBabel05251116203D 66 65 0 0 0 0 0 0 0 0999 V2000 -0.1579 -0.0000 -0.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 -0.0000 1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 -0.0000 1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4795 -0.0000 3.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 -0.0000 3.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 0.0000 5.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2244 0.0000 5.6261 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3049 0.0000 7.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7698 0.0000 7.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8538 0.0000 8.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2123 0.0000 9.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2530 -0.0000 10.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6121 0.0000 11.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7003 0.0000 12.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1671 0.0000 13.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2553 -0.0000 14.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6143 -0.0000 15.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6551 0.0000 16.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0136 0.0000 16.9695 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0976 0.0000 18.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5625 0.0000 18.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6430 0.0000 20.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9994 0.0000 20.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0316 0.0000 22.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3878 -0.0000 22.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4642 -0.0000 24.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9270 -0.0000 24.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0253 0.0000 25.9312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1067 -0.0000 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 -0.8841 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 0.8841 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 0.8859 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 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0 0 0 12.5945 -0.8858 18.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5945 0.8858 18.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0661 0.8859 18.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0661 -0.8859 18.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5207 0.8859 20.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5207 -0.8859 20.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5099 -0.8858 22.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5099 0.8858 22.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9599 -0.8859 24.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9599 0.8859 24.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4394 0.8841 24.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4394 -0.8841 24.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9740 0.0000 26.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 M END $$$$ 423_n OpenBabel05251116203D 73 72 0 0 0 0 0 0 0 0999 V2000 -0.1682 0.0000 -0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 -0.0000 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 -0.0000 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 -0.0000 3.1966 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 -0.0000 3.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 0.0000 5.1675 C 0 0 0 0 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18.9505 0.0000 24.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0428 0.0000 25.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4038 0.0000 26.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4503 -0.0000 27.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7989 -0.0000 28.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 0.0000 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5821 -0.8842 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5821 0.8842 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 0.8859 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 -0.8859 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 0.8858 3.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 -0.8858 3.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3377 -0.8859 5.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3377 0.8859 5.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -0.8859 7.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 0.8859 7.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2649 0.8858 7.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2649 -0.8858 7.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7234 0.8858 8.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7234 -0.8858 8.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7230 -0.8859 11.2352 H 0 0 0 0 0 0 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19.4511 -0.8858 24.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9215 0.8859 25.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9215 -0.8859 25.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9404 -0.8842 28.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9404 0.8842 28.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7693 -0.0000 29.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 M END $$$$ 42_n OpenBabel05251116203D 55 54 0 0 0 0 0 0 0 0999 V2000 0.0422 -0.0000 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -0.0000 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4567 -0.0000 1.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 0.0000 3.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8543 -0.0000 4.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 0.0000 5.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 0.0000 6.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1812 0.0000 7.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5189 -0.0000 8.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5374 -0.0000 9.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9780 -0.0000 10.1810 C 0 0 0 0 0 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3.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 -0.8821 5.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 0.8821 5.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7888 0.8759 5.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7888 -0.8759 5.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6574 -0.8926 8.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6574 0.8926 8.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0147 -0.8855 10.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0147 0.8855 10.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5030 0.8863 9.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5030 -0.8863 9.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8437 0.8862 11.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8437 -0.8862 11.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6731 -0.8855 14.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6731 0.8855 14.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9687 -0.8857 16.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9687 0.8857 16.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4641 0.8862 15.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4641 -0.8862 15.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7442 0.8860 17.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7442 -0.8860 17.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5246 -0.8841 20.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5246 0.8841 20.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2311 0.0000 21.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 M END $$$$ 424_n OpenBabel05251116203D 87 86 0 0 0 0 0 0 0 0999 V2000 -0.1876 0.0000 -0.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 0.0000 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 -0.0000 1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 -0.0000 3.1706 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8067 0.0000 3.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 0.0000 5.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -0.0000 5.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2756 -0.0000 7.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7405 0.0000 7.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8232 0.0000 8.8614 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1811 -0.0000 9.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2202 -0.0000 10.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5789 -0.0000 11.2659 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6664 0.0000 12.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1334 -0.0000 13.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2228 -0.0000 14.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5823 -0.0000 14.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6244 0.0000 16.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9830 0.0000 16.9331 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0679 -0.0000 18.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5331 -0.0000 18.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6152 -0.0000 20.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9722 -0.0000 20.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0083 -0.0000 22.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3660 -0.0000 22.6167 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4505 -0.0000 24.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9165 -0.0000 24.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0034 0.0000 25.8869 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3626 0.0000 26.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4058 -0.0000 27.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7654 0.0000 28.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8566 0.0000 29.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3243 -0.0000 30.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4171 -0.0000 31.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7782 0.0000 31.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8244 -0.0000 33.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1727 -0.0000 33.9512 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 0.0000 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 -0.8842 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 0.8842 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 0.8859 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -0.8859 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 0.8858 3.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 -0.8858 3.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 -0.8859 5.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 0.8859 5.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 -0.8858 7.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 0.8858 7.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2437 0.8859 7.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2437 -0.8859 7.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7010 0.8857 8.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7010 -0.8857 8.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7009 -0.8860 11.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7009 0.8860 11.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1647 -0.8859 13.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1647 0.8859 13.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6346 0.8859 12.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6346 -0.8859 12.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1011 0.8859 14.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1011 -0.8859 14.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1050 -0.8858 16.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1050 0.8858 16.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5651 -0.8858 18.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5651 0.8858 18.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0364 0.8859 18.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0364 -0.8859 18.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4929 0.8859 20.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4929 -0.8859 20.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4879 -0.8859 22.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4879 0.8859 22.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9480 -0.8860 24.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9480 0.8860 24.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4187 0.8857 24.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4187 -0.8857 24.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8815 0.8859 25.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8815 -0.8859 25.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8873 -0.8858 28.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8873 0.8858 28.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3561 -0.8859 30.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3561 0.8859 30.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8247 0.8858 29.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8247 -0.8858 29.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2957 0.8859 31.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2957 -0.8859 31.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3143 -0.8842 33.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3143 0.8842 33.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 26.1425 0.0000 34.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 16 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 19 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 22 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 25 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 28 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 31 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 34 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 36 37 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 M END $$$$ 425_n OpenBabel05251116203D 25 24 0 0 0 0 0 0 0 0999 V2000 -0.0875 -0.1018 0.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 -0.0160 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5106 0.2372 1.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 0.6048 1.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 0.0836 3.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 0.9328 3.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -1.1237 3.8733 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 0.0738 3.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 -0.7535 3.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 1.3010 3.3871 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 -0.0448 5.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8405 -0.0551 5.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1134 0.0139 7.2358 P 0 0 0 0 0 0 0 0 0 0 0 0 6.6853 -0.1469 7.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5613 -1.3724 7.8033 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 1.1801 7.9644 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0145 0.0868 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 -0.9544 1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 0.8119 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 -1.0762 4.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8647 1.1258 3.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0067 -0.9605 5.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9949 0.8192 5.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9815 0.2000 8.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -1.3089 8.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END $$$$ 426_n OpenBabel05251116203D 14 13 0 0 0 0 0 0 0 0999 V2000 -0.0399 -0.3163 0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 -0.0013 1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 0.0019 1.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 1.2041 1.5215 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 -0.0370 3.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -0.0103 3.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 0.1033 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 -0.7564 1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4841 0.9836 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 -0.8335 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 1.1788 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9901 -0.9471 3.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9646 0.8418 3.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 -0.0209 4.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 M END $$$$ 427_n OpenBabel05251116203D 17 16 0 0 0 0 0 0 0 0999 V2000 0.0168 -0.0605 0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 0.0264 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 0.2916 2.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 0.7175 1.3102 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 0.0337 3.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 0.0378 3.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 0.0183 5.5178 P 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 -0.2103 5.7227 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.3613 6.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 1.1831 6.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 0.1275 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 -0.9177 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 0.8432 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 -0.9474 3.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 0.8063 4.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1620 0.3188 6.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -1.3504 6.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END $$$$ 428_n OpenBabel05251116203D 10 9 0 0 0 0 0 0 0 0999 V2000 0.0018 0.0000 0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -0.0000 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 0.0000 1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 -0.0000 3.7585 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 0.0000 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 -0.8923 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 0.8923 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 0.8784 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 -0.8784 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8277 0.0000 3.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 M END $$$$ 429_n OpenBabel05251116203D 22 22 0 0 0 0 0 0 0 0999 V2000 -0.1660 -0.3760 0.2957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 -0.0718 1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 0.3318 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8069 1.0831 2.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 1.2385 3.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 0.1972 4.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 -1.1849 3.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -1.8693 4.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 -1.5336 3.8579 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 -1.3306 2.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 -1.4704 2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 -2.5350 1.9397 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 2.5309 4.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3064 2.5553 5.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6688 3.4767 3.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 -0.2067 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 0.9684 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4275 2.0028 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6421 0.2947 5.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 -2.4950 3.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 -3.2750 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7446 3.4025 5.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 22 1 0 0 0 0 M END $$$$ 430_n OpenBabel05251116203D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.1118 -0.7659 1.1996 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 0.5371 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 0.9261 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 1.4535 2.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6447 1.6506 3.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 2.2990 4.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5342 1.2008 4.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1934 0.9012 5.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 2.3468 4.5387 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 0.0644 3.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -0.0477 4.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -1.1928 3.9105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 0.4502 2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 1.4356 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6385 -0.4698 1.7671 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7196 -0.6830 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6368 1.0837 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5264 2.4472 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 2.5068 5.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5161 2.6717 3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 2.0730 5.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 -1.7727 3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 -0.1857 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 23 1 0 0 0 0 M END $$$$ 431_n OpenBabel05251116203D 31 31 0 0 0 0 0 0 0 0999 V2000 -0.2459 -0.7759 0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 0.5278 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 1.0005 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8139 1.3304 1.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 1.2844 3.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 0.4054 3.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5418 2.5494 4.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 2.6430 5.4112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 3.9903 5.9330 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 3.8848 7.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 3.8928 5.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 5.2802 5.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 1.1488 4.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 0.9072 5.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2966 2.3932 4.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 0.0645 3.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 0.0052 3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -1.2206 3.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 0.4654 1.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 1.4655 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 -0.4173 1.3306 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7525 -0.7008 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 1.0040 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 2.3745 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 2.5625 3.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 3.4432 3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4374 4.7680 7.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2293 4.7676 5.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 2.2856 4.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 -1.7826 2.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4008 -0.0391 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 31 1 0 0 0 0 M END $$$$ 432_n OpenBabel05251116203D 33 34 0 0 0 0 0 0 0 0999 V2000 0.0781 -0.4598 0.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3206 0.5091 1.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 0.6580 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 1.8313 1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 2.2461 3.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 2.5573 3.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2006 0.9980 3.6883 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 0.0301 3.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 -0.9560 3.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 0.0797 4.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 -0.6026 5.6265 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 0.1744 6.9903 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 -0.9092 8.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5838 0.3458 7.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 1.4608 7.2224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6928 3.2725 3.5286 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 3.2128 4.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 4.2009 5.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0243 4.1472 7.3394 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.0712 5.3933 4.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8041 6.2817 5.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5183 5.4531 3.4591 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 4.4704 2.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2293 4.6885 1.7616 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 -0.2427 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 1.6716 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 2.5450 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 1.1083 4.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7581 -0.4186 4.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5313 -0.5130 8.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8408 1.0796 7.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 2.3183 5.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6529 6.3143 2.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 23 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 23 24 2 0 0 0 0 M END $$$$ 433_n OpenBabel05251116203D 33 34 0 0 0 0 0 0 0 0999 V2000 0.0767 -0.4502 0.9573 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 0.5133 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 0.6526 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 1.8386 1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 2.2474 3.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 2.5557 3.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2092 0.9960 3.6801 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 0.0357 3.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -0.9569 3.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 0.1093 4.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 -0.6148 5.6287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 0.1094 7.0245 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 -0.9831 8.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 0.2210 7.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 1.4211 7.2707 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 3.2772 3.5229 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 3.2242 4.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 4.2207 5.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0675 5.4125 4.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7554 6.3034 5.1481 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 5.4496 3.4124 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 4.4632 2.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 4.6690 1.7314 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 -0.2427 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 1.6865 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 2.5529 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0067 1.1419 4.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 -0.3387 4.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5449 -0.5960 9.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 1.0634 7.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 2.3301 5.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0125 4.1944 6.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6656 6.3062 2.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 22 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 M END $$$$ 43_n OpenBabel05251116203D 48 48 0 0 0 0 0 0 0 0999 V2000 -0.0416 -0.0014 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -0.0018 1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 -0.0002 2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 0.0074 3.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 0.0244 4.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9870 0.0564 5.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4324 0.0672 6.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4306 0.1420 7.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7017 -0.2282 8.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6262 -0.2214 9.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 0.6265 9.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9864 0.0036 10.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4265 0.9474 9.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9212 -1.0297 10.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8242 0.0724 11.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 -1.0712 12.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7663 -1.9585 12.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9776 -0.9212 13.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3539 -2.0889 14.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 -1.3073 11.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2467 -2.1612 12.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 -0.1639 11.8088 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0670 -1.5423 10.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8016 -2.3498 10.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 -2.0212 9.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 -0.0013 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 -0.8882 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 0.8859 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 -0.8848 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 0.8807 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 0.8807 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 -0.8841 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 -0.8783 3.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 0.8864 3.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 0.9017 3.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 -0.8648 3.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 -0.8232 5.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 0.9388 5.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 0.9278 5.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 -0.8301 5.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 -0.5229 7.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1687 1.1581 7.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7875 -0.6664 10.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -0.0389 14.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9577 -0.8135 14.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 -1.9194 15.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1319 -0.3345 11.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.5223 8.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 48 1 0 0 0 0 M END $$$$ 434_n OpenBabel05251116203D 33 34 0 0 0 0 0 0 0 0999 V2000 0.0947 -0.4499 0.9529 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 0.5132 1.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 0.6463 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 1.8408 1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7569 2.2462 3.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 2.5622 3.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 0.9930 3.6528 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1863 0.0386 3.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 -0.9564 3.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 0.1196 4.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2589 -0.5903 5.6324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0278 0.1315 7.0378 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 -0.9965 8.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 0.3244 7.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 1.4005 7.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 3.2667 3.4972 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 3.1981 4.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7627 4.1908 5.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0744 4.1383 6.7471 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0656 5.4179 4.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 6.3321 5.1685 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5365 5.4559 3.4224 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 4.4592 2.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 4.6631 1.6997 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 -0.2630 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 1.6914 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 2.5571 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 1.1543 4.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 -0.3395 4.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5588 -0.6351 8.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7756 1.1209 7.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 2.3012 5.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 6.3247 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 23 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 23 24 2 0 0 0 0 M END $$$$ 435_n OpenBabel05251116213D 24 24 0 0 0 0 0 0 0 0999 V2000 -0.5860 -0.8044 0.6984 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -0.1849 1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 -0.1962 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5018 1.2223 2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 1.4389 3.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 1.9000 4.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 2.3216 3.6992 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0844 0.0410 4.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -0.0850 4.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 -0.2429 5.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 -1.3817 6.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0668 -1.3484 7.6287 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 -2.8502 8.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 -1.0600 8.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8951 -0.3870 8.2339 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -0.8715 3.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.1868 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5838 1.2558 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0311 1.9527 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 2.3862 4.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7173 -0.4428 5.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 0.6256 6.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 -2.8959 8.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5864 -0.6090 8.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END $$$$ 436_n OpenBabel05251116213D 28 29 0 0 0 0 0 0 0 0999 V2000 -0.6762 -0.7737 0.7335 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -0.0589 1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 0.1498 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 1.2656 2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 1.4367 3.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 0.0708 4.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 -0.2093 5.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 -1.7067 5.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 -1.9657 6.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 -1.8801 5.5055 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 -2.6303 4.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 -3.6613 4.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1858 -2.6232 5.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 -2.2061 3.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 -2.2568 2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 -3.1474 2.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 -0.7956 3.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 -0.8336 3.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -0.1432 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8044 1.2174 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2945 2.0972 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3497 2.1057 4.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 1.8345 3.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 0.0456 6.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4585 0.4155 5.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 -2.8076 5.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6609 -3.2438 4.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 -2.8425 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 M END $$$$ 437_n OpenBabel05251116213D 35 35 0 0 0 0 0 0 0 0999 V2000 -0.2710 -0.5494 0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 0.3880 1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 0.5356 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 1.7045 1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6563 1.5365 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0779 2.6205 1.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 2.0925 3.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 2.4156 3.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8823 3.0919 3.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 3.4303 4.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9203 2.9996 5.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 4.3716 5.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 4.2876 6.9229 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2322 5.2077 7.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 5.2445 8.9690 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3567 0.8698 3.8057 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 -0.1168 3.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9047 -1.0862 3.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 -0.1541 4.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 -0.8177 5.5784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 -0.0660 6.9870 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -1.2223 8.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 0.7885 7.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 0.7090 7.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 -0.1620 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2999 3.5110 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 3.0086 3.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 4.0590 5.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6784 5.3957 5.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0165 3.7147 7.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9821 5.8979 7.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 0.8572 4.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5923 -0.7037 4.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3259 -0.9121 8.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 1.6163 6.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 M END $$$$ 438_n OpenBabel05251116213D 25 26 0 0 0 0 0 0 0 0999 V2000 -0.2906 1.1806 -0.2588 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 0.9575 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3407 -0.0953 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1769 1.1536 2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9379 0.3966 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 2.4230 1.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 1.1038 3.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 1.7681 4.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 -0.2170 4.0717 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 1.5775 3.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 2.0628 5.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 0.5411 3.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 1.0243 2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 1.8879 1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5387 2.5508 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 2.6562 2.7584 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0262 0.5813 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1011 3.0947 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 -0.1013 4.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 1.3041 5.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 0.4942 4.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 -0.4696 3.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6353 0.2018 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2773 1.6295 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 3.1781 3.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 25 1 0 0 0 0 M END $$$$ 439_n OpenBabel05251116213D 34 35 0 0 0 0 0 0 0 0999 V2000 -0.1947 -0.4292 1.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 0.5278 2.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 0.6452 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 1.8612 1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 1.7166 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 2.7112 1.1189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 2.3626 3.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 2.7434 3.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 1.1766 4.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 0.0672 3.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.7756 3.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 -0.2750 4.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 -0.9148 5.6327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -0.0225 6.8576 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 -0.9673 8.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 0.0079 6.8109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 1.3120 7.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6499 3.4183 3.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 3.4681 5.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9319 4.5295 5.4422 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 5.6186 4.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 6.6142 5.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 5.5229 3.3657 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 4.5436 2.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4818 4.6061 1.7438 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 -0.1544 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2369 3.5649 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 0.6278 4.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -0.9628 3.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 -0.5412 8.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8992 0.4995 7.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 2.7016 5.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2349 4.5886 6.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9542 6.3251 2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 24 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 24 25 2 0 0 0 0 M END $$$$ 4_n OpenBabel05251116213D 75 82 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 0.0000 2.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 0.0000 3.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 0.0000 4.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 0.0000 5.9976 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 -0.0000 6.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 -0.3563 5.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2699 -0.4392 5.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 -0.2205 4.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0045 -0.1702 4.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 -0.3820 4.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 0.0000 7.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6023 -0.0000 8.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9079 0.0000 9.8434 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3699 -0.0000 9.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9587 -0.0000 11.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4902 -0.0000 11.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0881 -0.0000 12.8234 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5501 -0.0000 12.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4553 -0.0000 13.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8949 -0.0000 13.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8001 -0.0000 15.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4028 0.8728 14.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2025 -0.0000 16.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0769 -0.0000 17.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5354 0.3618 14.1906 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 -1.3987 6.9301 Fe 0 0 0 0 0 0 0 0 0 0 0 0 11.8511 -0.0000 11.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3157 -0.0000 10.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5174 -0.0000 10.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1412 -0.0000 8.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4238 -0.0000 8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0476 -0.0000 6.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0739 -0.0000 5.6488 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3190 1.0081 6.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9910 -0.3791 8.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9648 -0.2514 7.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3059 -0.1859 8.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5215 -0.4619 8.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8747 -0.8571 7.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4052 -0.9400 6.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9820 -1.2920 5.6334 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1087 -1.8026 7.6473 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 -0.0000 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -0.8728 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 0.8728 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 0.0000 4.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7185 -0.7135 4.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5062 -1.1739 6.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 0.5123 5.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8231 0.0252 6.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8836 -0.3010 5.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 0.0000 8.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3303 0.0000 12.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0205 -0.0000 14.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5684 -0.8018 16.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6621 -0.0000 18.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1376 -0.0000 17.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3431 -0.0000 9.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8103 -0.8728 11.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8103 0.8728 11.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5655 0.8728 8.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5655 -0.8728 8.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9995 -0.8728 8.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9995 0.8728 8.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6817 -0.0000 4.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1072 -0.3795 7.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3137 -0.9194 9.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4278 0.7868 8.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9064 -1.1966 9.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9536 0.4896 8.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4898 -0.1224 6.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4426 -1.8086 6.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9385 -1.3007 5.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 23 1 0 0 0 0 2 3 2 0 0 0 0 3 27 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 48 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 28 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 13 14 2 0 0 0 0 13 54 1 0 0 0 0 14 38 1 0 0 0 0 14 15 1 0 0 0 0 15 28 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 31 2 0 0 0 0 18 19 1 0 0 0 0 19 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 29 2 0 0 0 0 21 22 2 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 67 1 0 0 0 0 37 38 2 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 41 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 42 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 43 75 1 0 0 0 0 M END $$$$ 440_n OpenBabel05251116213D 34 35 0 0 0 0 0 0 0 0999 V2000 -0.2063 -0.4845 1.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 0.4731 2.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 0.5400 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 1.8228 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 1.6810 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 2.6961 1.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 2.2476 3.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 2.5733 3.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2147 1.0133 3.7993 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 0.0280 3.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -0.9524 3.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8276 0.0744 4.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 -0.6423 5.6534 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 0.1012 7.0319 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 -0.9686 8.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 0.1797 7.1548 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6796 1.4295 7.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 3.2872 3.6039 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 3.2521 4.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 4.2379 5.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 5.4146 4.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8002 6.3108 5.1963 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5821 5.4454 3.4645 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 4.4423 2.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 4.6012 1.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0321 -0.0940 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 3.5612 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 1.1008 4.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 -0.4012 4.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 -0.5682 9.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8308 0.9823 7.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 2.3787 5.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0475 4.2114 6.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7361 6.2902 2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 24 25 2 0 0 0 0 M END $$$$ 441_n OpenBabel05251116213D 36 37 0 0 0 0 0 0 0 0999 V2000 -0.1290 -0.7403 1.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 0.2636 2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 0.2770 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 1.6130 1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 1.4668 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6067 2.4164 0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 2.1053 2.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 2.4551 3.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 0.9001 3.5861 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 -0.0583 3.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 -1.0667 3.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 0.2597 4.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4069 -0.6229 5.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3213 0.0081 7.2156 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -1.1382 8.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 0.1397 7.5346 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 1.2964 7.4441 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 3.1516 3.2646 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3426 3.0579 4.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0826 4.2437 5.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1522 5.4040 4.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 6.3358 4.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 5.4223 3.1876 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 4.3738 2.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 4.5440 1.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 -0.3903 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2245 3.3198 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 1.2651 5.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7078 0.2130 4.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 -0.7730 9.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 1.0666 7.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 2.8440 5.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0011 2.1808 4.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 4.5844 6.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 3.9426 5.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 6.2741 2.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 25 2 0 0 0 0 M END $$$$ 442_n OpenBabel05251116213D 34 35 0 0 0 0 0 0 0 0999 V2000 -0.1941 -0.4650 1.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 0.4836 2.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 0.5725 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 1.8293 1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 1.6895 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 2.6927 1.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 2.2542 3.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 2.5719 3.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 1.0225 3.8442 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 0.0209 3.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 -0.9451 3.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 0.0136 4.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 -0.6889 5.6494 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 0.0868 7.0095 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4191 -0.9453 8.1699 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5339 0.1610 7.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6826 1.4243 7.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 3.2956 3.6358 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 3.2663 4.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 4.2523 5.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 5.4304 4.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0313 6.7148 5.2678 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 5.4292 3.4469 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8379 4.4370 2.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 4.5984 1.7599 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 -0.0567 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 3.5592 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 1.0293 4.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 -0.4944 4.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5605 -0.5115 9.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 0.9798 7.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8262 2.3930 5.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 4.2035 6.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 6.2518 2.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 24 25 2 0 0 0 0 M END $$$$ 443_n OpenBabel05251116213D 36 38 0 0 0 0 0 0 0 0999 V2000 -0.1939 -0.6083 0.9074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 0.3666 1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 0.5230 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 1.6628 1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 1.4375 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 2.5717 0.8767 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 2.0900 3.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0663 2.4093 3.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 0.8540 3.7152 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3207 -0.1074 3.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7782 -1.1027 3.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 -0.0263 4.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -0.6708 5.5795 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 0.1351 6.9438 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 -0.9373 8.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 0.3662 7.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 1.3955 7.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 3.0993 3.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8262 3.3243 4.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 4.3426 5.2901 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9711 4.8461 4.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 6.0572 3.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 6.8095 4.6604 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8223 6.3015 2.4608 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3070 5.4658 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6356 4.3671 1.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 4.1058 3.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 -0.1900 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 3.3695 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0006 1.0109 4.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 -0.5296 4.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 -0.5336 8.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 1.3051 7.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 2.7178 5.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3050 7.1551 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5165 5.8242 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 27 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 35 1 0 0 0 0 25 26 2 0 0 0 0 25 36 1 0 0 0 0 26 27 1 0 0 0 0 M END $$$$ 44_n OpenBabel05251116213D 49 49 0 0 0 0 0 0 0 0999 V2000 -0.0508 -0.0014 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 -0.0008 1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.0025 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4778 0.0120 3.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9251 0.0286 4.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 0.0485 5.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3901 0.0322 6.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 0.0211 7.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.3096 8.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 -0.2020 9.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0887 0.7821 9.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8283 -0.2581 10.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8092 -0.0349 11.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3706 0.9560 11.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2482 0.0048 12.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2675 0.3174 13.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9551 -1.0937 12.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8773 -0.8272 13.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5876 -2.3853 12.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 -1.1890 11.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0626 -2.0984 12.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6707 -0.0543 12.1348 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 -1.3465 10.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 -1.3666 9.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2300 -2.6297 9.9205 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 -0.0019 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 -0.8883 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 0.8858 -0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5435 -0.8840 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 0.8812 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 0.8832 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 -0.8821 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 -0.8732 3.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 0.8907 3.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 0.9092 3.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 -0.8582 3.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4191 -0.8257 5.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 0.9361 5.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 0.9119 5.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 -0.8462 5.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5796 -0.7301 7.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9783 1.0014 7.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8199 0.7780 11.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7616 -0.9475 11.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0946 -0.0446 13.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2153 -2.8778 11.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -0.0658 11.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 0.8455 11.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.5413 9.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 49 1 0 0 0 0 M END $$$$ 444_n OpenBabel05251116213D 40 42 0 0 0 0 0 0 0 0999 V2000 -0.4116 -0.3682 0.8348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 0.4543 1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 0.6251 1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 1.7490 1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7448 1.5642 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1556 2.8523 1.2203 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9916 2.0243 3.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 2.3169 3.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3559 0.7413 3.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 -0.1668 3.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 -1.1572 3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 -0.1954 4.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2826 -0.6455 5.5916 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 0.4274 6.7556 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2051 -0.4104 8.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 0.9804 6.4923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 1.5725 6.8452 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 3.0338 3.7852 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 3.6304 4.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6763 4.3202 5.3705 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 3.5076 5.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 4.8186 4.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5136 6.1147 3.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6235 7.0712 4.6228 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 6.2347 2.5304 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7320 5.3251 1.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0632 5.5603 0.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1247 4.1213 1.8275 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 3.9000 3.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2823 -0.4667 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2177 2.5685 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 0.8015 4.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 -0.8543 4.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6032 -0.5465 8.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8879 1.0709 7.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 3.4519 5.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2631 7.1391 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 3.5108 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 3.9920 5.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 4.9780 6.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 29 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 29 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 37 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 38 1 0 0 0 0 39 20 1 0 0 0 0 40 20 1 0 0 0 0 M END $$$$ 445_n OpenBabel05251116213D 39 40 0 0 0 0 0 0 0 0999 V2000 -0.1851 -0.5380 1.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 0.4232 2.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 0.5134 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 1.7627 1.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 1.6120 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 2.6107 1.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 2.2381 3.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 2.6277 3.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 1.0223 3.9536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 -0.0090 3.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 -0.9561 3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 -0.0795 4.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 -0.4578 5.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 0.6224 6.8262 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 1.9553 6.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6329 0.8143 6.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3061 0.1959 8.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 1.2064 9.4715 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 0.5610 10.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6498 1.1143 9.6865 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 2.6099 9.2336 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7671 3.2616 3.5705 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 3.1885 4.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 4.2031 5.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1205 5.4633 4.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6363 6.4508 5.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 5.4491 3.3844 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 4.4424 2.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1854 4.6219 1.7976 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 -0.1499 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 3.4937 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 0.8769 4.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 -0.8259 4.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5888 2.6379 7.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 1.1641 11.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 1.7533 9.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3422 2.2519 5.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 4.1345 6.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 6.3274 2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 34 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 22 28 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 39 1 0 0 0 0 28 29 2 0 0 0 0 M END $$$$ 446_n OpenBabel05251116213D 24 24 0 0 0 0 0 0 0 0999 V2000 -0.2395 -0.8039 1.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 0.5147 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4665 0.9417 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 1.3914 1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 1.1428 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5041 2.7534 1.6109 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7983 1.2370 3.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 2.1412 3.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 0.1677 3.8873 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 1.0996 4.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4805 0.8058 5.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 2.3779 4.1601 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 0.0648 3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4717 0.0477 3.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9464 -1.2481 3.6442 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 0.4586 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 1.4511 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 -0.4622 1.3341 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 -0.7462 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 3.3355 2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 -0.2031 4.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 2.2603 4.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 -1.7380 2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3766 -0.0323 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 24 1 0 0 0 0 M END $$$$ 447_n OpenBabel05251116213D 39 39 0 0 0 0 0 0 0 0999 V2000 1.4325 -0.7015 1.9396 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 -2.0303 1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 -2.8275 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 -1.2760 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 -0.4456 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 -0.5452 -0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 -0.8554 -1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -1.7002 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 0.2246 -1.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 -0.1526 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8853 0.1878 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 1.1195 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 2.0311 -0.0036 P 0 0 0 0 0 0 0 0 0 0 0 0 2.2697 0.9732 0.8715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5249 3.6782 -0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 2.4444 -1.2992 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 -1.1697 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 -0.5900 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5479 -1.9999 -0.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 -2.1089 1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 -3.1499 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 -1.6128 2.6422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 -1.2492 2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7556 -1.3860 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9034 -0.0797 -2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1597 -2.5057 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6085 -2.2735 3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -0.0261 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 1.8358 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 1.0200 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 0.6319 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2477 0.7008 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 0.7898 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0147 3.7184 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 2.9528 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 3.5641 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9793 4.0504 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 4.6538 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 4.0586 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 27 1 0 0 0 0 M END $$$$ 448_n OpenBabel05251116213D 34 34 0 0 0 0 0 0 0 0999 V2000 -0.1437 -0.7757 1.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 0.2752 1.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 0.4122 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 1.5341 1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 1.2429 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 2.3857 0.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 2.0981 2.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 2.6745 3.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 3.1362 3.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 3.1215 4.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5843 4.2867 5.5124 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 3.6982 6.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1730 4.2562 5.4765 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 5.6214 5.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 0.9058 3.5966 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3858 -0.0801 3.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -1.0761 3.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 0.1339 4.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1884 -0.6443 5.7149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0703 0.1347 7.1177 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -0.9631 8.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4956 0.3470 7.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 1.3803 7.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -0.4126 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5383 3.0537 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0432 3.0973 4.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 2.8286 2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 4.1289 2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 4.3974 7.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5379 5.0973 5.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 1.1655 4.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 -0.0806 4.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 -0.5391 9.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 1.0946 6.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END $$$$ 449_n OpenBabel05251116213D 34 34 0 0 0 0 0 0 0 0999 V2000 -0.1437 -0.7757 1.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 0.2752 1.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 0.4122 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 1.5341 1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 1.2429 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 2.3857 0.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 2.0981 2.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 2.6745 3.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 3.1362 3.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 3.1215 4.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5843 4.2867 5.5124 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 3.6982 6.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1730 4.2562 5.4765 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 5.6214 5.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 0.9058 3.5966 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3858 -0.0801 3.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -1.0761 3.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 0.1339 4.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1884 -0.6443 5.7149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0703 0.1347 7.1177 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -0.9631 8.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4956 0.3470 7.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 1.3803 7.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -0.4126 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5383 3.0537 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0432 3.0973 4.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 2.8286 2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 4.1289 2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 4.3974 7.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5379 5.0973 5.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 1.1655 4.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 -0.0806 4.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 -0.5391 9.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 1.0946 6.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END $$$$ 450_n OpenBabel05251116213D 44 44 0 0 0 0 0 0 0 0999 V2000 -0.3386 -0.2211 0.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 0.8317 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 1.5150 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 1.6356 2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 2.6531 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8445 1.6880 1.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 2.8514 2.1065 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 2.6280 1.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 4.1581 1.4371 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 3.0666 3.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 1.1465 3.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 1.9633 4.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5770 0.0846 3.9391 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 0.7026 4.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 1.5814 4.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 0.4078 5.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 0.6729 6.4646 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 1.2271 7.8902 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 1.9930 5.8449 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 -0.4534 6.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -0.4543 3.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 -1.2111 3.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 -1.0898 3.9359 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 -2.5098 3.4261 P 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 -2.3493 3.9226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1102 -2.3181 1.8634 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2204 -3.7574 3.8262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6324 0.2160 2.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 -0.4949 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 1.2401 2.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1383 0.8898 2.5860 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 0.6484 4.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 2.3166 2.5564 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8772 -0.1128 1.7745 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 0.1941 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9378 3.0900 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2288 4.8991 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -0.0324 4.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 1.2955 8.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5082 1.7322 5.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9858 -3.0960 3.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5882 -3.0334 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 -0.3163 4.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 2.2037 2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 43 1 0 0 0 0 33 44 1 0 0 0 0 M END $$$$ 451_n OpenBabel05251116213D 33 34 0 0 0 0 0 0 0 0999 V2000 -0.1978 -0.7177 0.9400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 0.5330 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6825 1.0269 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 1.4379 2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 1.2318 3.5182 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 1.1110 4.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9962 2.0363 4.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 1.0616 5.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 1.1247 6.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6106 1.0054 7.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 0.9545 8.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 1.0031 8.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0925 1.1666 6.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 1.2688 5.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 -0.1032 3.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 -0.3452 4.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 -1.3025 3.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6031 0.3205 2.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 1.2871 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5465 -0.5889 1.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 -0.5326 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6541 1.3102 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 2.4831 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4202 1.9764 3.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2102 0.1545 6.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2707 1.9208 6.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 0.9383 8.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7436 0.8570 9.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 0.9207 8.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 1.2051 6.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 1.4304 4.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 -1.9656 3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 -0.1159 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 33 1 0 0 0 0 M END $$$$ 452_n OpenBabel05251116213D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.0374 -0.5202 0.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 0.7460 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 1.3534 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 1.4349 2.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 0.8588 3.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 0.8124 4.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -0.0262 3.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 -0.0775 4.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 -1.3033 3.2805 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6517 0.5815 2.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 1.5883 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 -0.1095 1.3311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9128 -0.4167 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6897 1.3632 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 2.4985 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 0.3804 5.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 1.8391 4.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 -0.1676 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ 453_n OpenBabel05251116213D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.1201 -0.5629 0.7013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 0.7003 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5925 1.2830 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 1.4373 2.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 0.9486 3.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 0.9423 4.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 0.6149 5.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 2.2670 4.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3865 -0.0099 3.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -0.0017 3.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 -1.3690 3.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 0.4751 1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 1.4225 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 -0.4696 1.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9325 -0.3988 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6934 1.3268 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 2.5098 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 2.2056 4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 -1.7111 2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 -0.3937 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 20 1 0 0 0 0 M END $$$$ 45_n OpenBabel05251116213D 48 48 0 0 0 0 0 0 0 0999 V2000 -0.0447 -0.0015 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 -0.0013 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 0.0013 1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 0.0100 3.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9218 0.0282 4.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 0.0524 5.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 0.0513 6.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 0.0448 7.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5574 -0.2809 8.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4909 -0.1992 9.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0451 0.7695 9.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 -0.2384 10.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7817 -0.0346 11.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3157 0.9415 11.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2195 0.0274 12.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2376 0.2832 13.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 -1.1256 12.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8514 -0.8518 13.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6084 -2.4029 12.3414 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 -1.2259 11.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 -2.0954 12.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -0.0539 12.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6572 -1.3761 10.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 -1.3762 9.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2341 -2.6496 9.8948 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 -0.0016 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 -0.8884 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 0.8859 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 -0.8844 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5421 0.8808 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9552 0.8821 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 -0.8832 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -0.8756 3.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 0.8883 3.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 0.9077 3.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -0.8595 3.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -0.8262 5.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 0.9357 5.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9293 0.9339 5.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9306 -0.8242 5.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5646 -0.7100 7.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9537 1.0232 7.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7685 0.8357 11.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7579 -0.9030 11.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0988 -0.0257 13.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2133 -2.9290 11.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 -0.1788 11.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -2.5571 8.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 48 1 0 0 0 0 M END $$$$ 454_n OpenBabel05251116213D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.1201 -0.5629 0.7013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 0.7003 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5925 1.2830 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 1.4373 2.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 0.9486 3.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 0.9423 4.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 0.6149 5.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 2.2670 4.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3865 -0.0099 3.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -0.0017 3.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 -1.3690 3.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 0.4751 1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 1.4225 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 -0.4696 1.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9325 -0.3988 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6934 1.3268 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 2.5098 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 2.2056 4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 -1.7111 2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 -0.3937 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 20 1 0 0 0 0 M END $$$$ 455_n OpenBabel05251116213D 37 38 0 0 0 0 0 0 0 0999 V2000 1.6136 2.7468 1.5266 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 1.5799 2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5597 0.7159 1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 1.5609 1.4142 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 0.8696 1.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 0.9827 1.5728 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 0.0667 3.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 0.1339 3.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 -0.8700 4.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 1.5084 3.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 2.5100 3.8900 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 1.6147 4.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 0.7276 4.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8852 2.7773 4.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 2.8690 5.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4889 2.2155 5.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1142 4.2768 5.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 4.3232 7.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2001 5.3118 8.1119 P 0 0 0 0 0 0 0 0 0 0 0 0 4.8109 5.1300 9.6492 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6724 6.7792 7.7952 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6609 5.1563 7.8715 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6829 2.3181 6.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 3.0862 7.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 1.3300 7.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 1.7595 5.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 2.5046 5.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0294 0.5577 6.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 2.6862 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 2.3340 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -0.6888 3.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4039 5.0417 5.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 4.4761 5.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5855 4.9116 10.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3974 7.4234 7.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 0.4561 7.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 0.7832 7.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 25 36 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 37 1 0 0 0 0 M END $$$$ 456_n OpenBabel05251116213D 23 23 0 0 0 0 0 0 0 0999 V2000 0.0985 -0.0121 0.1504 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2693 0.7162 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 1.7790 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8608 0.4579 2.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7871 0.8852 3.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 0.1161 4.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 0.9123 4.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 0.7140 5.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 2.1956 3.9771 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 -0.1319 3.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.2073 3.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 -1.4259 3.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 0.3213 1.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 1.2198 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -0.6788 1.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5255 2.1930 3.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4957 2.5361 5.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 2.8867 3.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 0.1421 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 2.1429 4.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 -1.9772 2.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 -0.3862 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 3.4018 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 23 1 0 0 0 0 M END $$$$ 457_n OpenBabel05251116213D 27 27 0 0 0 0 0 0 0 0999 V2000 0.2919 0.1694 0.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.6879 1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7325 1.7299 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9038 0.6517 2.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 0.9987 3.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 0.2492 3.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 0.8715 4.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 0.8111 5.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 2.0120 3.9860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -0.3903 3.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 -0.5727 4.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 -1.5248 3.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 -0.1808 2.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 -1.1456 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 0.5197 2.1592 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0855 -0.1674 2.6566 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 0.1495 4.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 0.5580 2.1103 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 -1.6073 2.5474 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 2.3273 3.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 2.6094 5.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 3.0683 2.9242 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 0.4126 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 1.8151 4.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 -2.2925 3.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8525 -0.3190 4.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2345 3.4659 5.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 2 0 0 0 0 17 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 27 1 0 0 0 0 M END $$$$ 458_n OpenBabel05251116213D 29 29 0 0 0 0 0 0 0 0999 V2000 0.0925 -0.0207 0.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 0.7464 1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 1.7909 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 0.6155 2.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 1.0054 3.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 0.2533 4.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 2.3583 3.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 2.6037 5.1703 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 3.9330 5.6321 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3932 3.8336 7.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7954 3.7817 5.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 5.2317 5.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 0.9354 4.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 0.7373 5.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3587 2.1873 4.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4714 -0.1508 3.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 -0.2661 3.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 -1.4202 3.5625 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 0.3080 2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 1.1958 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 -0.6779 1.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 0.1119 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4301 2.3494 3.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 3.1717 3.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 4.7045 7.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2186 4.6496 5.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 2.0987 4.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 -1.9917 2.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 -0.3583 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 29 1 0 0 0 0 M END $$$$ 459_n OpenBabel05251116213D 15 14 0 0 0 0 0 0 0 0999 V2000 -0.5665 -0.1654 0.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8905 0.4943 1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9692 -0.2969 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 1.4320 2.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4867 1.4326 3.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6195 1.8279 4.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 1.1524 4.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2888 1.1458 1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 2.3255 2.3314 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 0.6357 1.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 0.4058 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 2.4591 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1932 1.0839 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 1.7212 5.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 2.5363 2.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 15 1 0 0 0 0 M END $$$$ 460_n OpenBabel05251116213D 21 20 0 0 0 0 0 0 0 0999 V2000 -0.3513 0.1019 0.7618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 1.0875 1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9087 1.1565 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 0.6600 3.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 1.4972 3.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 0.4682 2.8246 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 -0.4419 3.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 -0.5329 5.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 -1.1167 3.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 2.4382 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1227 2.7189 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0476 2.2943 0.8087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5051 3.5564 2.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 4.1546 2.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 3.8775 3.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 3.6900 4.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.4195 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 0.2475 3.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -1.1191 5.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 1.5892 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 4.2511 2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 19 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 M END $$$$ 461_n OpenBabel05251116213D 20 19 0 0 0 0 0 0 0 0999 V2000 -0.6427 -0.0232 0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1072 0.6876 1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 0.5335 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 2.1960 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2058 2.5957 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7631 2.3627 0.8388 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 2.9907 2.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 3.5990 3.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 3.0525 3.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6835 -0.0093 2.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 0.4575 3.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0673 0.4632 2.6020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 0.0463 4.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2063 1.2955 4.7973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2593 -0.9256 4.9937 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2777 0.5937 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 2.5951 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 3.8736 3.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4098 -0.0325 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 1.1231 5.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 20 1 0 0 0 0 M END $$$$ 462_n OpenBabel05251116213D 16 15 0 0 0 0 0 0 0 0999 V2000 -1.5949 0.0773 0.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2977 0.5535 1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 -0.3148 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 1.2116 1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 0.4635 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 2.3099 0.9934 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6865 1.5059 3.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 1.1700 4.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 1.9739 3.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 1.4350 2.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 2.7018 2.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6222 1.0829 2.5055 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 -0.7329 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 2.1926 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 1.5010 5.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 3.1206 2.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 16 1 0 0 0 0 M END $$$$ 463_n OpenBabel05251116213D 16 15 0 0 0 0 0 0 0 0999 V2000 -1.5949 0.0773 0.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2977 0.5535 1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 -0.3148 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 1.2116 1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 0.4635 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 2.3099 0.9934 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6865 1.5059 3.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 1.1700 4.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 1.9739 3.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 1.4350 2.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 2.7018 2.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6222 1.0829 2.5055 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 -0.7329 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 2.1926 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 1.5010 5.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 3.1206 2.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 16 1 0 0 0 0 M END $$$$ 46_n OpenBabel05251116213D 26 25 0 0 0 0 0 0 0 0999 V2000 -0.0028 0.0116 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 0.0121 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 0.0154 2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 -0.0089 3.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -0.0103 4.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9313 -0.0969 5.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3600 -0.0766 6.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3869 -0.2024 7.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5870 0.1298 8.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4855 -0.5765 8.4318 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 0.0110 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4978 -0.8756 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 0.8992 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 -0.8711 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5134 0.8936 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 0.9064 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9938 -0.8587 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 -0.9015 3.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9408 0.8633 3.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 0.9020 3.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 -0.8594 3.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -1.0138 5.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3672 0.7423 6.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.8683 5.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9398 -0.9051 5.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4772 -0.0063 9.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 26 1 0 0 0 0 M END $$$$ 464_n OpenBabel05251116213D 16 15 0 0 0 0 0 0 0 0999 V2000 -1.5949 0.0773 0.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2977 0.5535 1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 -0.3148 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 1.2116 1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 0.4635 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 2.3099 0.9934 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6865 1.5059 3.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 1.1700 4.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 1.9739 3.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 1.4350 2.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 2.7018 2.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6222 1.0829 2.5055 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 -0.7329 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 2.1926 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 1.5010 5.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 3.1206 2.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 16 1 0 0 0 0 M END $$$$ 465_n OpenBabel05251116213D 41 41 0 0 0 0 0 0 0 0999 V2000 -0.3753 -0.4750 1.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 0.6804 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 0.8054 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 1.9850 1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7299 3.1286 2.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 4.1048 2.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0021 4.4174 3.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 5.4173 4.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 6.2046 3.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2236 5.9367 1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3761 4.8677 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 4.6539 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0728 5.4261 -0.8683 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4886 3.8756 -0.7434 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1336 0.4064 3.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7725 1.2841 3.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 -0.6409 2.9592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 0.1344 4.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 -0.8944 4.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9861 0.3856 4.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 1.1515 5.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 1.0742 6.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5902 2.3626 7.5895 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 2.1287 9.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1201 2.3614 7.1285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 3.6695 7.2549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1189 -0.2120 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 1.8073 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 2.1700 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1751 3.3745 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5164 3.8558 4.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 5.5923 5.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1454 7.0234 3.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 6.5918 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 5.1795 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 -1.0656 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 0.3122 5.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 1.1213 5.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6649 2.1207 5.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 2.9641 9.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 3.1715 6.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 35 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END $$$$ 466_n OpenBabel05251116213D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.3559 0.3116 0.3847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1164 0.8583 1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 0.7450 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 0.1873 2.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 -1.0123 3.3121 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 -1.4827 4.4792 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6244 -0.8509 5.2997 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 2.3388 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2098 3.0367 2.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 4.0703 3.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 4.4701 2.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 3.9470 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 2.8818 0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1188 5.3568 2.9255 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7915 5.9837 2.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 5.4057 4.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 -0.1628 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 -0.0761 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 0.8776 3.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 2.6342 3.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 4.4668 4.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 4.2811 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 2.4006 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 6 7 3 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 M END $$$$ 467_n OpenBabel05251116213D 23 22 0 0 0 0 0 0 0 0999 V2000 -1.4946 -0.0889 0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 0.6138 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 -0.1060 2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 1.6258 1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5831 2.8059 1.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 1.1683 2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4852 0.4068 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 2.3128 1.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0818 1.4224 3.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 0.4653 4.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 1.7712 3.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 2.4835 4.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 3.4745 3.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 2.1237 4.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 2.5635 5.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 3.1963 6.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1377 2.1424 6.3783 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8473 -0.8034 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7602 1.2009 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 2.1765 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 1.8206 4.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9053 2.8603 4.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 3.1786 7.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 2 0 0 0 0 4 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 23 1 0 0 0 0 M END $$$$ 468_n OpenBabel05251116213D 21 20 0 0 0 0 0 0 0 0999 V2000 -1.7661 0.2377 0.7628 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 0.3402 1.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 -0.6777 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6999 0.8768 3.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 1.9330 2.7542 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 3.3315 3.5135 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6497 2.9769 5.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9279 4.0009 3.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3391 4.2140 3.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 1.1374 1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 0.5974 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 2.4169 0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 1.2486 2.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 0.5762 3.6249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3079 -0.2790 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3474 0.0644 3.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 1.1525 3.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 3.6850 5.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0667 4.8197 3.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 2.3288 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2241 1.9313 2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ 469_n OpenBabel05251116213D 30 29 0 0 0 0 0 0 0 0999 V2000 -0.5604 1.3743 0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2053 1.2471 1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 0.5602 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 2.6221 2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6572 3.3800 2.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 4.3363 2.3329 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 4.7437 3.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9361 3.3698 1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 5.5171 1.5127 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 0.5920 2.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2734 1.2183 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -0.5976 1.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 0.3222 3.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -0.6710 4.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5518 1.4238 4.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 1.4210 6.3069 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 2.8404 6.9317 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8535 2.7057 8.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 2.9561 6.6267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 4.0441 6.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7266 0.4571 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0934 2.4378 2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 3.2165 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 5.2658 4.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7980 3.7511 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 -0.6337 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 1.5939 4.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 2.2792 4.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8319 3.5754 8.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 3.8362 6.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END $$$$ 470_n OpenBabel05251116213D 35 34 0 0 0 0 0 0 0 0999 V2000 -0.3925 1.5931 0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 1.5068 1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 0.9675 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 2.9284 2.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 3.6052 1.9391 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 4.8126 2.8506 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 4.2436 4.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2934 4.8333 2.5668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 6.1161 2.7379 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 0.7275 2.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 1.3681 2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7204 -0.3457 1.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 0.1989 3.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 0.1959 3.9222 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 -1.2295 3.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 -1.6057 5.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4836 -2.3279 6.1069 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1919 -1.9405 7.6257 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0831 -3.8708 6.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8830 -2.0666 5.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6946 1.1380 4.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 1.7205 5.5424 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 1.4111 4.7793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 0.7104 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1877 2.9119 3.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 3.4611 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 4.9824 4.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6798 3.9471 2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 0.0928 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5394 0.4928 4.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -1.9410 3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5913 -1.3193 3.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 -2.2583 8.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3718 -4.3079 5.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 2.3960 6.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 35 1 0 0 0 0 M END $$$$ 471_n OpenBabel05251116213D 17 16 0 0 0 0 0 0 0 0999 V2000 -0.3858 -0.2939 0.6216 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 0.4996 1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 -0.1489 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 1.6892 2.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 1.9158 3.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 2.9614 4.0880 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 2.5969 5.6403 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 2.4392 3.7241 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 4.4048 3.7943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3127 0.9303 1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6543 2.1017 1.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 0.2519 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2631 2.6054 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 1.4514 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5368 3.1860 6.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8298 2.8785 2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 0.1104 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 M END $$$$ 472_n OpenBabel05251116213D 18 17 0 0 0 0 0 0 0 0999 V2000 0.5898 0.9063 1.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 0.6604 1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 -0.2958 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 1.8098 2.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5533 1.7414 3.6921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 2.9946 4.6573 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 2.4868 6.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3682 3.1893 4.7255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 4.2631 4.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 0.5475 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 0.4377 0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 0.5102 -0.8408 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 0.4254 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2646 1.7742 2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 2.7702 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2177 3.2202 6.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 4.1333 4.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 0.3653 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ 473_n OpenBabel05251116213D 18 17 0 0 0 0 0 0 0 0999 V2000 -1.5923 -0.0209 0.6559 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0626 0.4403 1.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 -0.3969 2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 0.8319 2.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 -0.2643 4.2419 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 1.5958 1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.2114 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 2.6705 0.9624 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 2.0617 2.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 3.4638 3.7760 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 -0.4737 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 0.7438 2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 1.8556 3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9468 0.5936 5.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 2.2619 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7464 2.4002 2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0249 1.2227 3.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 2.8523 4.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ 47_n OpenBabel05251116213D 41 41 0 0 0 0 0 0 0 0999 V2000 0.0375 0.0099 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 0.0324 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4937 0.0405 1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 0.0686 3.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -0.0205 4.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7293 0.0307 5.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 -0.3043 6.2524 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 -0.1899 7.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 0.7750 7.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2591 -0.2251 8.1874 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3026 -0.0500 9.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8243 0.9088 9.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7693 0.0188 10.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8525 0.3833 11.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 -1.1844 10.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5102 -0.9834 11.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.4397 10.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 -1.3067 9.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 -1.3766 8.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0923 -1.3968 7.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7346 -2.6165 7.8736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 -0.0029 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 -0.8802 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5285 0.8956 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 -0.8460 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 0.9176 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 0.9159 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0285 -0.8515 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -0.7706 3.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 0.9872 3.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4964 0.8009 3.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 -0.9467 3.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 -0.6843 5.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4174 1.0339 5.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3120 0.7668 9.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2723 -0.9417 9.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7337 0.1093 11.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9752 -2.7824 9.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 -2.2107 10.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -0.4407 10.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1214 -2.4402 6.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 41 1 0 0 0 0 M END $$$$ 474_n OpenBabel05251116213D 5 4 0 0 0 0 0 0 0 0999 V2000 0.0078 -0.0000 0.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 -0.0000 1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 -0.0000 2.0576 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 -0.0000 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 -0.0000 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 M END $$$$ 475_n OpenBabel05251116213D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0437 0.0000 0.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 0.0000 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 0.0000 2.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3783 0.0000 2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3783 0.0000 3.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5763 0.0000 4.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7912 0.0000 3.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 0.0000 2.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 0.0000 1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 0.0000 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 0.0000 4.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 0.0000 5.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7250 0.0000 4.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7604 0.0000 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 0.0000 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 M END $$$$ 476_n OpenBabel05251116213D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.1024 0.0000 0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 0.0000 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 0.0000 2.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3748 0.0000 2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 0.0000 3.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 0.0000 4.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7471 0.0000 3.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 0.0000 2.2921 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 0.0000 1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 0.0000 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 0.0000 4.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 0.0000 5.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7092 0.0000 4.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 0.0000 0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 M END $$$$ 477_n OpenBabel05251116213D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4522 0.0000 0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 0.0000 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 0.0000 1.9274 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3953 0.0000 2.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 0.0000 3.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0588 0.0000 4.2073 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 0.0000 2.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6476 0.0000 1.6556 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4323 0.0000 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 0.0000 4.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6433 0.0000 2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 M END $$$$ 478_n OpenBabel05251116213D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.4273 0.0000 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 0.0000 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 0.0000 1.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1263 0.0000 2.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8664 0.0000 3.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 -0.0000 4.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8604 -0.0000 6.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5947 0.0000 6.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5021 -0.0000 7.9416 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.0000 5.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 0.0000 4.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 0.0000 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 -0.8926 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 0.8926 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9979 -0.0000 4.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 -0.0000 6.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4383 -0.0000 8.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 -0.0000 6.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 0.0000 3.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ 479_n OpenBabel05251116213D 21 21 0 0 0 0 0 0 0 0999 V2000 0.0448 -0.0000 0.1834 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 0.0000 1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 0.0000 2.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 0.0000 2.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1824 0.0000 3.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 0.0000 4.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 -0.0000 5.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 0.0000 6.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8483 0.0000 5.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9212 0.0000 4.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7525 0.0000 3.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8623 0.0000 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8034 -0.8941 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8034 0.8941 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6111 0.8823 4.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6111 -0.8823 4.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 0.0000 6.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5431 0.0000 7.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7582 0.0000 6.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8915 0.0000 4.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8563 0.0000 2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 M END $$$$ 480_n OpenBabel05251116213D 28 27 0 0 0 0 0 0 0 0999 V2000 -0.0712 0.0065 0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 0.0394 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 0.0679 1.9674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 0.0407 2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 0.0396 3.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3679 0.0049 4.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1844 -0.0881 5.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5070 -0.1251 6.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1157 0.7399 6.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4661 -1.6315 6.3318 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2168 -0.0553 8.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4724 0.0485 9.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 0.2613 10.8806 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 -0.0170 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 -0.8537 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 0.9313 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 0.9300 4.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 -0.8314 4.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 -0.8519 4.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9403 0.9078 4.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 0.7871 6.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 -0.9677 6.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6560 -1.1965 6.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5898 0.8284 8.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6217 -0.9275 8.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0847 -0.8543 9.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0861 0.9006 8.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2626 0.1296 11.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 M END $$$$ 481_n OpenBabel05251116213D 24 23 0 0 0 0 0 0 0 0999 V2000 -0.0751 -0.0226 0.1574 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 -0.0202 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -0.0173 2.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 -0.0035 2.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 0.0468 3.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4552 0.1201 4.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -1.0419 4.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 1.3663 4.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5019 1.5715 5.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4653 2.2470 4.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 1.2417 6.1718 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 0.1985 6.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 -0.6291 6.7851 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 0.9720 6.5394 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 -0.0304 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 -0.9024 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 0.8836 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4892 0.8983 3.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -0.8530 4.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 -1.2155 4.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 1.2745 3.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6638 2.2716 4.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1856 2.3342 5.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 -0.2700 7.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 24 1 0 0 0 0 M END $$$$ 482_n OpenBabel05251116213D 16 15 0 0 0 0 0 0 0 0999 V2000 -0.1321 0.0153 0.1696 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 0.0133 1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 0.0556 2.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -0.0430 2.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 -0.0639 3.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 -0.2966 4.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 -0.6487 3.9499 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 -0.0733 6.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5033 -0.0563 6.5986 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 0.0965 6.6337 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 -0.0260 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 -0.9441 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 0.8335 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 0.8930 4.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 -0.8600 4.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 0.0965 7.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 16 1 0 0 0 0 M END $$$$ 483_n OpenBabel05251116213D 22 21 0 0 0 0 0 0 0 0999 V2000 0.5273 0.7300 0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 0.7169 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 -0.0197 -0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9505 -0.9419 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 -0.9469 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8265 -0.8264 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 0.1630 0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 0.3250 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 0.7851 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -0.1549 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 0.0302 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 1.0007 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 1.0007 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 1.0007 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 1.0007 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 1.0007 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 0.0880 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 0.9990 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 0.9990 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 0.9990 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 0.9990 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 0.9990 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 M END $$$$ 48_n OpenBabel05251116213D 43 43 0 0 0 0 0 0 0 0999 V2000 -0.0438 0.0003 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 0.0114 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 0.0288 1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 0.0487 3.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 0.0331 4.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 0.0220 5.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1141 -0.3095 6.1455 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0523 -0.2019 7.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 0.7815 7.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 -0.2570 8.1396 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 -0.0344 9.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9175 0.9565 9.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7954 0.0052 10.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8153 0.3184 11.4837 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5029 -1.0927 10.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -0.8238 11.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1372 -2.3836 10.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 -1.1898 9.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6111 -2.0993 10.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 -0.0555 10.0802 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -1.3477 8.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 -1.3694 7.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 -2.6304 7.8651 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -0.0065 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 -0.8883 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 0.8871 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 -0.8733 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 0.8901 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 0.9095 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 -0.8578 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 -0.8257 3.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 0.9359 3.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 0.9132 3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 -0.8447 3.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 -0.7280 5.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 1.0029 5.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3673 0.7781 9.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3084 -0.9473 9.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6421 -0.0450 11.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 -2.8889 9.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3549 -0.0650 9.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6689 0.8443 9.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1600 -2.5372 6.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 43 1 0 0 0 0 M END $$$$ 484_n OpenBabel05251116213D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.1296 0.0000 0.2357 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 0.0000 1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 0.0000 2.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 0.0000 2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3567 0.0000 3.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6574 0.0000 4.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.0000 5.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 0.0000 3.7279 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 0.0000 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 0.0000 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4656 0.0000 4.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4101 0.0000 5.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ 485_n OpenBabel05251116213D 14 13 0 0 0 0 0 0 0 0999 V2000 -0.1345 0.0241 0.1566 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 0.0235 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1392 0.0889 2.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2723 -0.0638 2.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 -0.0571 3.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 -0.2241 4.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2674 0.0938 5.7769 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 -0.6145 3.9902 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -0.0366 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 -0.9852 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8927 0.7920 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 0.8925 4.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 -0.8753 4.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 -0.0664 6.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 14 1 0 0 0 0 M END $$$$ 486_n OpenBabel05251116213D 21 20 0 0 0 0 0 0 0 0999 V2000 -0.2284 0.0259 0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 0.0142 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 0.0099 1.8669 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -0.0224 2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 -0.1191 3.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 1.0737 4.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 -1.3688 4.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 -1.5790 5.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 -2.2845 6.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 -1.2161 6.5646 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 -0.2138 4.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 0.6245 5.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 -0.9778 4.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1788 0.0316 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 -0.8827 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 0.8931 2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5331 1.1785 5.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 -1.2938 3.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 -2.2718 3.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 -2.3485 6.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 0.3066 5.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 21 1 0 0 0 0 M END $$$$ 487_n OpenBabel05251116213D 15 14 0 0 0 0 0 0 0 0999 V2000 0.1881 -0.0115 0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 -0.0090 1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 -0.0155 2.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5515 0.0055 1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 0.0161 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7718 0.0074 3.3523 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1509 -0.0108 4.1494 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 -0.1676 5.6976 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8505 -1.4104 3.8166 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 1.1244 3.8988 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 0.0033 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5970 0.0354 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4446 0.0110 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4647 0.2564 6.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7992 -1.2859 3.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 M END $$$$ 488_n OpenBabel05251116213D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.6243 0.4306 0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2145 0.2523 1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 0.5172 1.8437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -0.3453 2.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 -1.3970 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.2046 3.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 -0.3734 4.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -0.1076 3.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6056 0.3745 2.1266 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5789 0.2048 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 0.7874 4.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 -0.9502 4.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6368 0.3206 5.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6181 -1.3928 4.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2104 0.6192 3.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9414 -1.0336 2.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 1.3711 2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END $$$$ 489_n OpenBabel05251116213D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.6243 0.4306 0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2145 0.2523 1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 0.5172 1.8437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -0.3453 2.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 -1.3970 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.2046 3.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 -0.3734 4.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -0.1076 3.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6056 0.3745 2.1266 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5789 0.2048 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 0.7874 4.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 -0.9502 4.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6368 0.3206 5.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6181 -1.3928 4.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2104 0.6192 3.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9414 -1.0336 2.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 1.3711 2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END $$$$ 490_n OpenBabel05251116213D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.3625 0.2283 0.1916 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 0.0378 1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 0.0577 1.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 -0.3527 2.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 -1.4018 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -0.2036 3.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 -0.2860 4.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 0.4107 3.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3306 0.9246 3.4749 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 0.3622 2.1605 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 0.0234 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 0.7806 4.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -0.9676 4.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5074 0.2391 5.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 -1.3211 4.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7668 1.0104 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ 491_n OpenBabel05251116213D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.1471 0.0000 0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 -0.0000 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 -0.0000 1.8963 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -0.0000 2.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 0.0000 3.9430 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 -0.0000 4.4358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 1.2706 4.3736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -1.2706 4.3736 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 0.0000 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -0.9033 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 0.9033 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 0.0000 5.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 2 0 0 0 0 6 12 1 0 0 0 0 M END $$$$ 492_n OpenBabel05251116213D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.0951 -0.1405 0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 -0.0968 1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 0.1967 2.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 -0.3335 2.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3242 -0.0481 3.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7877 0.0188 4.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6372 -1.0935 3.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 -1.2551 2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 -1.4868 1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.0689 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 0.9030 3.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 -0.8373 4.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 0.0281 5.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2352 0.9634 3.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6092 -0.9023 3.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1201 -2.1042 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8953 -0.3604 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -2.3643 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 -1.6997 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END $$$$ 493_n OpenBabel05251116213D 22 21 0 0 0 0 0 0 0 0999 V2000 0.0111 0.0196 0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 0.1439 1.4932 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 -0.0438 2.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 -0.2555 1.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2859 0.0751 3.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 1.0223 3.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 -0.9749 4.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7087 0.1200 4.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2927 -0.7328 3.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 1.3434 3.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 0.1047 5.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 0.9785 6.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 -1.0750 6.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1195 0.1952 6.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2044 -0.2692 7.5341 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1012 0.6505 5.7062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 -0.1545 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 -0.1554 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8862 -1.3558 4.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 1.2335 3.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 -1.1349 7.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 -0.1172 7.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 22 1 0 0 0 0 M END $$$$ 49_n OpenBabel05251116213D 34 33 0 0 0 0 0 0 0 0999 V2000 0.0252 0.0031 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 0.0037 1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 0.0008 2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5288 -0.0293 3.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 -0.0548 4.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 -0.2985 5.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 -0.8544 6.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1219 0.1217 6.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2051 0.1110 7.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 -0.8477 8.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 1.2889 8.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 1.2919 9.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 2.4319 10.3753 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6652 0.2156 8.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8851 -0.3509 9.4854 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5621 0.7986 7.6924 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 0.0026 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 -0.8850 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 0.8899 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4797 -0.8783 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 0.8858 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0233 0.8897 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 -0.8757 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 -0.9067 3.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 0.8505 4.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 0.8940 3.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 -0.8619 3.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8142 0.6672 5.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 1.2862 8.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8501 2.2376 8.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 1.3694 10.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 0.3911 10.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 2.4422 11.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8135 -0.1263 9.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 34 1 0 0 0 0 M END $$$$ 494_n OpenBabel05251116213D 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 M END $$$$ 495_n OpenBabel05251116213D 7 6 0 0 0 0 0 0 0 0999 V2000 -0.2418 0.1964 0.3456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 0.3318 1.9074 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 0.2624 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 1.8898 2.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 -0.4780 2.6956 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 0.0749 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 2.0290 2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 4 7 1 0 0 0 0 M END $$$$ 496_n OpenBabel05251116213D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.3487 -1.1763 2.3833 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2428 0.2435 1.9309 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 0.2694 2.7906 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4929 0.2472 0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 1.5285 2.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 1.7267 3.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6608 2.8594 4.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 3.0677 5.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4312 4.1943 6.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9953 5.1660 5.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9068 4.9795 4.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4329 5.9484 2.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0044 5.1770 1.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0899 5.4772 0.0977 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3032 3.9548 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0149 3.2611 0.9204 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 3.9895 2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2635 3.8234 3.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0745 -1.8713 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 0.4570 3.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 1.2974 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3487 2.4132 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 2.3460 6.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4887 4.3127 7.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 6.0408 5.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 6.9170 3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 6.0457 2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 3.5889 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 7 18 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 18 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END $$$$ 497_n OpenBabel05251116213D 36 36 0 0 0 0 0 0 0 0999 V2000 -0.2713 -0.5054 0.7853 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 1.0173 1.2317 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 1.3287 1.6109 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 1.8302 0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 0.9983 2.5731 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 0.9071 3.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 1.9123 4.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1562 1.8829 6.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 0.8462 6.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3446 0.9467 7.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -0.1587 9.0522 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 0.4502 10.4486 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 -0.0514 9.2451 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 -1.5579 8.8587 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 -0.1428 5.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0331 -0.8863 6.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 -2.1845 6.4644 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 -2.2310 7.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -1.7623 5.6148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 -3.4497 6.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -0.1322 4.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 -0.9047 3.4018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 -2.4529 3.2493 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 -2.8228 1.7079 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -3.3043 3.9464 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -2.8150 3.6432 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 -0.5855 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 0.5920 2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9525 2.7147 4.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 2.6592 6.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3292 -0.1918 11.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 -0.7860 8.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 -2.9629 7.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -2.1854 4.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 -3.6563 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 -3.6665 4.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 28 1 0 0 0 0 5 6 1 0 0 0 0 6 21 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 M END $$$$ 498_n OpenBabel05251116213D 31 32 0 0 0 0 0 0 0 0999 V2000 -0.2695 -0.5795 0.9266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 0.8717 1.5526 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3621 0.5719 2.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 1.8849 0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 1.0051 2.6428 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 1.2702 4.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 2.5484 4.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 2.6465 5.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1899 3.8110 6.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 3.9226 8.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9198 5.0686 8.3505 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 5.3909 9.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 5.7287 7.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0016 6.9348 7.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2678 7.3943 5.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8469 6.6718 4.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 5.4666 4.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 4.9701 6.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 -0.4837 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -0.3628 2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 1.3607 4.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 0.4104 4.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 2.5564 4.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 3.4079 3.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 2.6366 6.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 1.7354 6.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 3.2708 8.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3295 7.4974 7.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8100 8.3271 5.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0628 7.0437 3.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 4.9314 3.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 20 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 18 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 M END $$$$ 499_n OpenBabel05251116213D 23 22 0 0 0 0 0 0 0 0999 V2000 -0.9359 1.5877 -0.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 1.7247 0.6237 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.2401 2.4763 1.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 2.8461 0.8305 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.3544 0.9981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -0.8608 0.0832 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 -2.0352 1.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 -1.1426 -0.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -1.1919 -1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 1.0461 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 -2.7992 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7293 1.6508 1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6317 3.3136 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 2.2137 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6835 2.8391 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 3.1239 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6912 2.1125 2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9561 -0.7352 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0753 -0.5644 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 -1.6463 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 -1.9121 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 -1.8471 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 -0.4865 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 11 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 M END $$$$ 500_n OpenBabel05251116213D 18 17 0 0 0 0 0 0 0 0999 V2000 -0.3328 -0.6014 1.6131 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 0.9892 1.5611 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 1.2171 1.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 1.5096 0.2662 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 1.5321 2.8571 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 1.0747 4.3448 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7908 -0.0018 4.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7449 0.5939 4.6023 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 2.3362 5.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 2.2922 6.7701 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 3.5229 7.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1448 2.7658 7.3704 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 0.9888 7.3258 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 -0.9489 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 0.7492 2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 -0.3427 5.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 3.5025 8.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 2.0244 7.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ 501_n OpenBabel05251116213D 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.7000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 0.0000 2.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4604 1.4861 2.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 1.6833 2.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 2.1084 3.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 3.4547 3.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 4.4616 2.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 6.5169 3.3002 Hg 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 4.0620 1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 2.6298 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9284 -0.0000 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 1.4094 4.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 3.7498 4.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 4.7610 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 2.3347 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 M END $$$$ 502_n OpenBabel05251116213D 33 33 0 0 0 0 0 0 0 0999 V2000 -0.7411 -0.4789 1.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 0.7186 1.1593 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 0.2356 1.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 1.2423 -0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6008 1.8763 2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 1.8006 3.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9654 3.1856 4.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 3.4072 5.5801 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5587 4.8017 5.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 5.1808 7.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 6.6201 7.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 6.9589 6.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3408 6.5253 5.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 5.0454 5.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6178 -0.9137 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6436 1.8287 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 2.8468 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 1.5817 3.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 1.0119 4.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9302 3.3573 3.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2597 3.9277 3.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 3.2789 6.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 5.4799 5.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 5.0860 7.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 4.4900 7.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0395 6.7891 8.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 7.3196 7.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 8.0375 6.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1080 6.4646 7.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3337 6.7153 5.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6262 7.1139 4.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7038 4.4478 5.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 4.7610 4.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END $$$$ 503_n OpenBabel05251116213D 30 30 0 0 0 0 0 0 0 0999 V2000 -0.8199 -0.3868 1.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3017 0.7739 1.1772 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 0.3274 2.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4957 1.1070 -0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 2.0690 1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 1.9410 3.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 3.2003 4.1068 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9795 3.2234 5.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5803 4.5689 6.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5896 4.7363 7.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2303 4.4690 8.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 3.1705 7.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 3.0988 6.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7992 -0.8142 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 2.0382 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 3.0129 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 1.7171 3.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2408 1.1109 3.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0025 3.3961 3.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6023 2.4102 5.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6083 4.6660 5.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 5.3938 5.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 5.7552 7.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 4.0566 7.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 4.4342 9.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 5.3039 7.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 3.0841 8.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 2.3164 8.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0796 3.9040 5.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 2.1520 5.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END $$$$ 50_n OpenBabel05251116213D 34 33 0 0 0 0 0 0 0 0999 V2000 0.0734 0.0195 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 0.0018 1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5277 -0.0070 2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -0.0946 3.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 -0.0804 4.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 -0.2627 5.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 -0.7633 6.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0577 0.1569 6.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1689 0.1612 7.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 -0.7848 8.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 1.3636 8.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 1.3187 9.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 2.7336 10.5777 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 0.2121 8.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9527 -0.3498 9.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5325 0.7173 7.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 0.0274 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 -0.8666 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 0.9087 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 -0.8839 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 0.8804 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0511 0.9019 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0766 -0.8612 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 -1.0096 3.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9558 0.7454 4.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 0.8691 3.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5355 -0.8939 3.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 0.6262 5.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 1.3877 8.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 2.2919 8.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3425 1.3757 10.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 0.3950 10.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5627 2.4721 11.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9263 -0.2585 9.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 34 1 0 0 0 0 M END $$$$ 504_n OpenBabel05251116213D 31 31 0 0 0 0 0 0 0 0999 V2000 1.8992 2.2280 1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 0.6285 1.3299 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 0.2424 0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8241 0.5396 2.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 -0.0192 1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0268 -0.4949 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 -1.2389 -0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -2.0759 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -1.9131 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 -0.9093 -1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 0.4823 -1.3756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 0.6318 -1.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 -0.5369 -1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 -0.8918 2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0101 0.7164 2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6673 0.3906 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -1.1342 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -2.1156 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 -2.8662 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -1.1097 -2.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 -0.9673 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 0.6921 -2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6244 1.5938 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 -0.2182 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 -1.2982 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 2.0618 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0881 2.6890 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 2.1209 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 2.4600 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 3.1224 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 2.0198 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ 505_n OpenBabel05251116213D 17 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 M END $$$$ 506_n OpenBabel05251116213D 17 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 W 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 M END $$$$ 507_n OpenBabel05251116213D 6 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 M END $$$$ 51_n OpenBabel05251116213D 20 19 0 0 0 0 0 0 0 0999 V2000 -0.0408 0.0033 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 0.0147 1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -0.0128 2.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 1.2348 2.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 1.2841 3.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 2.4149 4.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 2.6362 5.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 3.0827 3.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 -0.0161 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 -0.8818 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 0.8906 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 -0.8982 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 -0.1418 3.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0096 0.9127 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 -0.8493 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 1.2179 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 2.1603 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2065 1.4365 4.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 0.3484 4.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1251 3.3791 5.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 20 1 0 0 0 0 M END $$$$ 52_n OpenBabel05251116213D 101103 0 0 0 0 0 0 0 0999 V2000 0.0127 0.0106 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 0.0146 1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 0.0139 2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 -0.0299 3.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -0.0756 4.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 -0.3451 5.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 -0.8340 6.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 0.0523 6.5884 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 0.0023 8.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 0.0415 9.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0473 0.0431 10.7076 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8349 0.0252 11.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 0.0180 11.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0613 0.0204 13.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 -0.0011 14.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 0.0780 15.6681 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2949 0.0832 16.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5110 0.1584 16.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6017 0.0273 18.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 0.9295 18.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -1.0935 18.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5735 -0.0037 19.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4502 -1.2687 19.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4617 1.2570 19.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7505 -0.0115 20.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5185 -0.0054 21.9798 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5943 -0.0750 23.3194 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 1.4071 23.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -1.1100 23.2331 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4992 -0.0868 24.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 -0.2123 26.0568 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 1.1955 26.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7244 -1.3287 26.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6913 -0.0945 27.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0277 -0.4479 28.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.1969 29.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4146 1.2770 29.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 -0.0938 30.9455 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9740 0.6737 32.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 1.7024 31.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5141 0.6408 31.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9011 0.0506 32.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0961 1.9412 32.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8581 0.0475 30.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5701 0.6495 30.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4774 -1.2239 30.8097 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9452 -1.2279 31.5100 P 0 0 0 0 0 0 0 0 0 0 0 0 8.7482 -0.9947 33.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6011 0.1817 31.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8612 -2.3638 31.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 0.2004 33.3142 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9424 0.0832 34.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0697 -0.0295 35.5282 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8424 -0.0180 34.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 -0.0516 35.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 -0.0563 36.7718 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 -0.0282 34.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7873 0.0429 33.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9937 0.1451 32.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 0.0949 33.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0248 0.0088 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 -0.8790 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 0.8967 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 -0.8673 1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 0.8962 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 0.9083 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 -0.8579 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 -0.9087 3.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 0.8476 3.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 0.8796 3.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 -0.8761 3.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 -0.9146 8.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9066 0.8523 8.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2731 0.9379 9.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3058 -0.8330 9.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 -0.0343 10.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 -0.8629 13.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 0.9123 13.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 0.8416 14.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6301 -0.9185 14.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5385 -0.3839 15.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 -1.0655 18.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1419 -1.2831 20.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0568 -1.3406 18.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8355 -2.1740 19.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1312 1.2751 20.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8459 2.1634 19.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0982 1.3285 18.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1214 -0.9067 20.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 0.8628 20.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 1.4854 23.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1256 1.1110 26.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 -1.5335 28.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 -0.0713 28.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0514 1.8327 31.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5726 -1.1207 33.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5607 0.0798 30.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0128 0.1157 34.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 0.2605 36.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9582 0.3545 37.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 0.0236 32.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 61 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 2 3 1 0 0 0 0 2 64 1 0 0 0 0 2 65 1 0 0 0 0 3 4 1 0 0 0 0 3 66 1 0 0 0 0 3 67 1 0 0 0 0 4 5 1 0 0 0 0 4 68 1 0 0 0 0 4 69 1 0 0 0 0 5 6 1 0 0 0 0 5 70 1 0 0 0 0 5 71 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 72 1 0 0 0 0 9 73 1 0 0 0 0 10 11 1 0 0 0 0 10 74 1 0 0 0 0 10 75 1 0 0 0 0 11 12 1 0 0 0 0 11 76 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 77 1 0 0 0 0 14 78 1 0 0 0 0 15 16 1 0 0 0 0 15 79 1 0 0 0 0 15 80 1 0 0 0 0 16 17 1 0 0 0 0 16 81 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 82 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 83 1 0 0 0 0 23 84 1 0 0 0 0 23 85 1 0 0 0 0 24 86 1 0 0 0 0 24 87 1 0 0 0 0 24 88 1 0 0 0 0 25 26 1 0 0 0 0 25 89 1 0 0 0 0 25 90 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 91 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 92 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 93 1 0 0 0 0 35 94 1 0 0 0 0 36 37 1 0 0 0 0 36 44 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 51 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 43 95 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 2 0 0 0 0 48 96 1 0 0 0 0 49 97 1 0 0 0 0 51 60 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 98 1 0 0 0 0 53 54 1 0 0 0 0 54 60 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 56 99 1 0 0 0 0 56100 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 58101 1 0 0 0 0 59 60 2 0 0 0 0 M END $$$$ 53_n OpenBabel05251116213D 22 21 0 0 0 0 0 0 0 0999 V2000 -0.0426 0.0195 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -0.0034 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 -0.1237 1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 1.2332 2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 1.2583 3.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 0.3151 4.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 1.4257 4.2923 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 2.3746 4.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 2.8097 5.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 2.8398 3.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 0.0283 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 -0.8696 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 0.9008 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -0.9035 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 -0.3560 2.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0675 0.7990 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 -0.9430 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 1.2543 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 2.1551 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 1.5772 5.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 2.2904 3.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 3.4775 5.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 22 1 0 0 0 0 M END $$$$ 5_n OpenBabel05251116213D 76 80 0 0 0 0 0 0 0 0999 V2000 -3.8918 -3.7355 3.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2229 -2.3692 4.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2363 -2.0004 4.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9207 -0.7314 5.4033 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3202 -0.2758 6.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8782 -0.2379 4.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 0.8255 5.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7610 1.9188 5.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9077 2.0021 7.0568 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0392 2.6301 7.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8435 2.3289 8.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0727 1.7834 8.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6239 1.0907 9.4687 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9310 0.4983 9.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7628 0.4115 9.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8877 -0.9407 9.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5078 -1.6187 7.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2833 -1.5621 7.3976 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3617 -1.9367 6.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3736 -2.6730 5.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7799 -2.1667 5.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2263 -2.1993 4.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4835 -2.2527 6.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7617 -2.7840 7.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6437 -3.4363 6.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1831 1.1619 7.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5801 1.6718 7.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0966 1.7501 7.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9579 1.6633 5.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8240 2.0569 4.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4814 3.3982 6.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3855 4.5494 6.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7784 2.7962 5.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6608 2.9686 3.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2134 3.5757 2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6463 3.3040 2.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8703 2.0598 1.5346 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5474 4.1031 2.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7734 -1.1084 3.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7882 -0.7732 2.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2571 -0.9948 1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6033 -1.0193 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7424 -1.7224 -0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9863 -0.4519 -0.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1489 -3.8859 2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4021 -4.4934 4.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 -3.9074 3.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 0.3969 5.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2451 2.2311 9.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4171 -1.4462 9.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0216 -3.5015 6.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7251 -2.9746 3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3062 -2.3145 4.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9870 -1.2301 3.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9546 -2.7903 8.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5177 -3.9032 6.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5313 -3.5735 5.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5789 2.6903 7.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0530 1.7653 8.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1982 1.0351 7.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0645 1.1398 5.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6095 1.8597 3.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7454 2.5790 5.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7901 5.4624 6.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0915 4.5083 6.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9373 4.6097 5.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 3.4737 3.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7140 1.9188 3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6301 3.1375 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0201 4.6478 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8096 2.0852 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0966 -1.4050 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 0.2730 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9002 -0.2543 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5730 -1.9768 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1191 -2.1228 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 39 1 0 0 0 0 2 3 2 0 0 0 0 3 20 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 39 2 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 33 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 28 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 23 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 71 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 42 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 43 76 1 0 0 0 0 M END $$$$ 54_n OpenBabel05251116213D 92 92 0 0 0 0 0 0 0 0999 V2000 0.0762 0.0122 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 0.1079 1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 0.1964 2.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -0.2058 3.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 -0.1128 4.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 0.7989 3.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9433 -1.2873 3.6269 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2719 -1.1394 3.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8622 -2.3460 3.3426 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9022 -0.0894 3.4597 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 -0.0455 5.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 0.7885 5.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 -1.5365 6.2868 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5136 0.1777 6.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 -0.5916 5.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9774 1.4611 5.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 0.1665 7.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0797 0.1735 8.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9721 0.2896 7.3762 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3838 0.0256 9.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8605 0.8377 10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8508 -1.2276 10.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9133 0.1378 10.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4393 -0.6409 9.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2995 1.4345 9.5454 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3607 0.0519 11.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8953 0.9162 12.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8014 -1.2211 12.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8932 0.1953 11.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8914 0.8149 10.5512 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.4830 -0.0632 13.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9090 0.0221 13.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3816 -0.0243 14.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8012 0.0075 15.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2806 0.0057 16.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3099 -0.0004 17.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7406 0.0073 16.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3566 0.0098 17.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8057 -0.0093 17.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4024 -0.0064 19.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8892 -0.0801 19.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6162 -0.2908 18.3661 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3125 0.0760 20.6361 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7607 0.1080 20.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1719 -0.6436 20.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3109 -0.2523 22.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8765 -0.2263 22.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2340 -1.1295 21.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5020 0.9954 21.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8072 1.3566 20.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3168 1.5181 20.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1549 2.1576 21.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6975 2.1858 19.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4090 -0.3117 23.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6663 0.1631 23.7742 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8373 -0.7948 24.6037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9652 -0.0344 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -0.8839 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 0.8881 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3883 -0.7638 2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 1.0010 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 0.6068 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 -0.6076 4.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2975 -3.1792 3.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8693 -2.3972 3.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9562 1.3865 5.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -0.7395 8.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1133 1.0478 8.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9472 -1.0730 10.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2052 1.3294 9.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1327 -1.3553 13.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0913 -2.1148 11.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7112 -1.1843 12.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8599 -0.3834 13.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6098 0.1054 12.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6609 -0.0899 15.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4986 0.0207 14.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7734 0.0020 18.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6776 -0.8948 17.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6692 0.8883 17.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3682 -0.0007 15.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7725 0.0155 18.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4280 -0.0364 17.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8407 0.0247 20.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9486 -1.2403 22.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9065 0.4449 22.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5637 0.8049 21.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4741 1.8723 22.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2360 2.2646 19.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9756 0.5636 19.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9269 3.1280 19.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8983 0.0260 24.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 57 1 0 0 0 0 1 58 1 0 0 0 0 1 59 1 0 0 0 0 2 3 1 0 0 0 0 2 60 1 0 0 0 0 2 61 1 0 0 0 0 3 4 2 0 0 0 0 3 62 1 0 0 0 0 4 5 1 0 0 0 0 4 63 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 64 1 0 0 0 0 9 65 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 66 1 0 0 0 0 17 18 1 0 0 0 0 17 67 1 0 0 0 0 17 68 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 69 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 25 70 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 74 1 0 0 0 0 32 33 2 0 0 0 0 32 75 1 0 0 0 0 33 34 1 0 0 0 0 33 76 1 0 0 0 0 34 35 2 0 0 0 0 34 77 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 38 2 0 0 0 0 37 81 1 0 0 0 0 38 39 1 0 0 0 0 38 82 1 0 0 0 0 39 40 2 0 0 0 0 39 83 1 0 0 0 0 40 41 1 0 0 0 0 40 84 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 51 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 85 1 0 0 0 0 46 86 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 54 1 0 0 0 0 49 50 1 0 0 0 0 49 87 1 0 0 0 0 49 88 1 0 0 0 0 50 51 1 0 0 0 0 50 89 1 0 0 0 0 50 90 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 91 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 55 92 1 0 0 0 0 M END $$$$ 55_n OpenBabel05251116213D 19 18 0 0 0 0 0 0 0 0999 V2000 -0.0584 0.0304 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 0.0547 1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 -0.0539 1.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6299 1.3141 2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 1.4874 3.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2483 0.8776 4.4014 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 2.5426 4.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 2.4860 5.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0988 3.3504 3.6566 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1043 0.0363 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 -0.8709 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4421 0.8968 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4523 -0.8309 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6998 -0.2327 3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 0.8540 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 -0.9034 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 1.2575 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2242 2.2159 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 3.2139 5.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 19 1 0 0 0 0 M END $$$$ 56_n OpenBabel05251116213D 29 29 0 0 0 0 0 0 0 0999 V2000 0.0088 0.0110 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 0.0719 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -0.0223 2.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 1.3310 2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 2.2119 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 1.2093 3.5937 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 2.3330 4.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 2.5228 3.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 3.4377 4.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6694 1.4347 4.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9312 2.6403 2.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9764 2.6129 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 3.9159 1.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 1.5111 1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7102 0.5642 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 1.8885 0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -0.1767 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 -0.8131 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 0.9388 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5123 -0.8277 1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -0.1806 3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 0.8889 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 -0.8688 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 1.1628 3.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 2.1356 5.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 3.2527 4.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5983 1.7079 4.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 3.7851 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 1.6205 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 29 1 0 0 0 0 M END $$$$ 57_n OpenBabel05251116213D 49 51 0 0 0 0 0 0 0 0999 V2000 -0.1093 0.0717 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 0.0182 1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6147 -0.0955 2.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 1.2468 2.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 2.1451 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 1.2463 2.1492 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 1.4896 4.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6617 1.2884 4.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4639 2.1188 4.6675 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 3.0528 5.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 3.6525 5.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7159 3.9060 5.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 3.4545 5.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 5.2298 5.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 3.8301 7.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 4.5630 7.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6498 4.1824 7.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9705 3.8604 8.9683 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 2.5082 7.6929 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 2.3962 7.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 1.3374 7.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 3.0125 8.3189 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 2.4064 9.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 3.2729 10.5433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7438 4.4978 9.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 5.7744 10.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 6.0108 11.6134 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 6.8126 9.5106 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6528 6.5700 8.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 5.3764 7.6594 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 4.3725 8.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 0.0573 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3538 -0.7879 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 0.9791 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 -0.9055 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8386 -0.3742 3.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1277 0.8423 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0484 -0.8755 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 2.1593 2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 0.5157 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 2.0568 4.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 5.5579 5.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3626 3.6683 6.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 5.2645 7.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2450 4.1661 9.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4985 1.3300 9.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7667 6.9855 11.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 5.3195 12.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5707 7.4467 7.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 31 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 31 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 M END $$$$ 58_n OpenBabel05251116213D 54 56 0 0 0 0 0 0 0 0999 V2000 -0.1052 0.0198 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 0.0548 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 -0.1149 1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 1.3458 2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 2.2220 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 1.3306 1.8479 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 1.5498 3.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 1.2097 4.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 2.1922 4.4411 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2473 1.8527 6.0707 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 0.7974 6.2654 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0922 1.8089 6.6063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 3.2324 6.7401 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 3.2798 8.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 4.0309 9.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7465 3.5649 8.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 3.9059 10.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4292 4.7895 11.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3665 4.2287 11.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6269 5.9657 10.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2562 6.9280 10.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0292 6.1330 9.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 5.5381 8.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8539 5.9761 8.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 5.9349 7.6614 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 5.1126 12.4435 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5574 6.1668 13.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3689 6.0322 14.4587 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 4.8351 14.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2831 4.1033 15.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5381 4.4932 17.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 2.9264 15.5324 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4478 2.5058 14.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 3.0954 13.1198 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 4.2640 13.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 0.0161 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.8852 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3867 0.8823 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 -0.8251 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7193 -0.4526 2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0993 0.8193 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 -0.8861 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 2.2107 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5061 0.5492 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 2.2479 4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9717 3.2124 6.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 3.6843 8.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 2.2529 8.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 6.5223 8.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4821 6.9044 7.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 6.9843 12.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 3.7045 17.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3605 5.0805 17.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9142 1.5656 14.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 50 1 0 0 0 0 26 35 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 29 35 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 35 2 0 0 0 0 M END $$$$ 59_n OpenBabel05251116213D 53 55 0 0 0 0 0 0 0 0999 V2000 -0.1154 0.0134 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 0.0463 1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 -0.1194 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 1.3336 2.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1746 2.2142 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0512 1.3210 1.8280 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 1.5138 3.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 1.1176 4.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 2.1988 4.4221 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 1.8807 6.0697 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0075 0.7075 6.2505 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1809 1.9369 6.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 3.1118 6.8069 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 3.1885 8.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 3.9547 9.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7405 3.6131 8.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 3.6874 10.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 4.6436 11.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3838 4.1605 11.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5318 5.8567 10.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 6.8155 10.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8992 5.9827 9.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6498 5.4729 8.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 5.7936 9.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0941 6.0712 7.7508 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9523 4.9119 12.4572 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 5.9456 13.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2062 5.7657 14.5136 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 4.5634 14.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 3.7907 15.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 4.1332 17.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 2.6200 15.4267 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 2.2470 14.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 2.8786 13.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3312 4.0362 13.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 0.0099 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.8917 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 0.8762 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 -0.8359 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 -0.4735 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 0.8204 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0044 -0.8782 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5026 2.1995 2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 0.5434 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 2.3438 4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 3.6203 8.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 2.1690 8.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9939 6.8654 9.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0496 5.8938 7.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9839 6.7827 12.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2572 3.3185 17.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1244 4.7351 17.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 1.3108 13.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 49 1 0 0 0 0 26 35 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 29 35 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 M END $$$$ 60_n OpenBabel05251116213D 19 18 0 0 0 0 0 0 0 0999 V2000 -0.0313 -0.0386 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 0.0458 1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 -0.0371 1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 1.3282 2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1412 2.2142 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 1.3596 1.6389 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 1.4866 3.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 2.1607 4.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 1.1368 4.4176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -0.0896 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -0.9365 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 0.8317 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4531 -0.8352 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 -0.2144 3.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0669 0.8810 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 -0.8735 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 2.1387 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 0.5297 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 2.2297 5.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 19 1 0 0 0 0 M END $$$$ 61_n OpenBabel05251116213D 19 18 0 0 0 0 0 0 0 0999 V2000 0.0386 0.0010 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 -0.0203 1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 0.0249 2.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 0.0874 3.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8531 0.9592 3.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7977 -1.1275 4.2165 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 0.2647 4.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 -0.3672 5.3364 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7473 0.9235 3.6471 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 -0.0254 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5817 -0.8652 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 0.9088 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 -0.9255 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 0.8384 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 0.9042 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9861 -0.8488 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 -1.1140 5.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 -1.9459 3.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 -0.1371 5.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 19 1 0 0 0 0 M END $$$$ 62_n OpenBabel05251116213D 15 14 0 0 0 0 0 0 0 0999 V2000 -0.1093 0.0388 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 0.3551 1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4696 0.3309 2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 1.7056 1.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 -0.6617 2.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 0.0045 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 -0.9488 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 0.7827 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 0.4995 3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 1.0952 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9205 -0.6484 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 1.9156 2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6953 1.7078 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 2.5232 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 -0.4634 3.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 M END $$$$ 63_n OpenBabel05251116213D 32 31 0 0 0 0 0 0 0 0999 V2000 -0.3643 0.3240 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 0.5839 1.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 0.0982 2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 -0.2504 2.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 0.1312 2.3435 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2631 2.1057 2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 2.7031 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 2.5424 1.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 2.4335 3.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 2.4431 4.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 2.6465 4.3291 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 2.6626 5.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9472 3.7776 6.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8362 3.8075 7.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 4.5658 8.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 3.2587 8.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 0.4572 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 -0.7045 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 0.9952 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 0.0260 3.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 0.7743 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4987 -0.8991 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 -1.3124 2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 -0.1606 3.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 1.1079 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 2.5426 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 2.6296 3.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 2.7406 6.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 1.6881 6.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9952 3.6143 6.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 4.7493 5.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 4.5194 9.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 32 1 0 0 0 0 M END $$$$ 6_n OpenBabel05251116213D 47 49 0 0 0 0 0 0 0 0999 V2000 0.1693 -1.2523 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 -1.4087 2.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 -0.4518 2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 -0.5040 4.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 0.1171 4.8179 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7209 -0.1037 6.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0546 0.1653 6.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 0.2418 6.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 0.2550 8.0698 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 0.0686 8.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9391 0.3358 10.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 -0.4481 8.2711 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 -0.6249 6.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5441 -1.2641 6.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -1.1893 7.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 -2.4003 6.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 -2.4413 5.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 -3.5967 7.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9606 -2.3013 7.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6245 -2.3598 8.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 -1.0487 7.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 -3.4674 7.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2872 -3.4030 6.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2593 -4.7316 7.6867 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1512 -3.4921 8.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9226 -4.6512 8.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 -1.3592 4.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -2.4297 4.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 -2.5230 2.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 -3.8568 2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 -1.3541 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 -1.9919 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 -0.2489 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8146 0.2940 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8408 0.4745 8.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.2619 6.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5873 -1.1049 8.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 -4.3178 7.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2014 -0.8810 8.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9828 -5.3957 7.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7760 -2.6037 8.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8466 -3.5882 9.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7241 -4.6315 8.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3762 -3.2818 4.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2473 -4.6515 3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 -4.1154 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 -3.8639 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 29 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 27 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 M END $$$$ 64_n OpenBabel05251116213D 14 13 0 0 0 0 0 0 0 0999 V2000 0.0206 0.0264 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 -0.0751 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -0.0820 2.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -0.2350 3.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6679 0.1507 4.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 -0.6744 4.3079 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 0.0535 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -0.8341 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 0.9364 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 -0.9868 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 0.7700 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9627 0.8614 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 -0.9101 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.0091 5.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 14 1 0 0 0 0 M END $$$$ 65_n OpenBabel05251116213D 45 44 0 0 0 0 0 0 0 0999 V2000 -0.1717 0.5149 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 0.9670 1.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 0.3412 2.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 2.5218 1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 3.1540 2.9058 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5234 4.2756 2.7055 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1618 4.4605 4.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 3.5272 2.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 5.5810 2.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2392 0.4998 2.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0623 1.1949 2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 -0.7632 2.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9921 0.4794 4.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 -0.3470 4.7208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6564 1.4574 4.8905 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3731 1.7002 6.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9488 3.0367 6.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7832 3.3175 8.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 2.7498 8.9614 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6146 4.3294 8.7274 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6683 4.6044 10.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4095 5.8951 10.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5286 6.0684 12.3285 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 0.6593 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 -0.5437 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 1.0880 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4770 0.3797 3.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 0.8585 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.7114 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 2.8950 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 2.8542 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 5.3127 4.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5834 4.0069 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 -0.7369 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 1.8209 4.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2841 1.6890 6.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8640 6.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0114 3.0959 6.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 3.8486 6.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 4.5180 8.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 4.6456 10.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1614 3.7401 10.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4238 5.8936 10.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 6.7707 10.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1611 7.2507 12.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END $$$$ 66_n OpenBabel05251116213D 79 81 0 0 0 0 0 0 0 0999 V2000 -0.2545 0.7267 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1237 1.0915 1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 0.4819 2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 2.6444 1.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 3.1785 3.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 4.1461 3.1524 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1371 5.4654 2.5093 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9159 3.5508 2.4014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 4.5373 4.6771 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2607 5.4447 5.1499 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 6.9249 4.9151 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5938 5.1620 4.5499 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2851 5.4256 6.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3814 6.1543 7.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0805 6.6227 8.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 6.6398 8.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5808 7.9574 9.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5687 8.1653 10.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 8.5240 10.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8373 6.7875 11.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8171 6.7230 11.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8578 6.4281 12.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 5.8114 9.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7902 5.5513 9.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0600 4.6130 10.2053 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4733 9.2255 10.8906 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7103 9.5392 12.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3663 10.6694 12.3523 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5758 11.1143 11.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1695 12.2838 10.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6878 13.2960 11.3549 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2032 12.4576 9.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6781 11.4922 8.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0709 10.3501 8.8066 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0475 10.2206 10.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3369 0.5065 2.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 1.1804 2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -0.7325 2.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 0.3066 4.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 -0.5813 4.5157 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6485 1.2147 4.9501 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2742 1.2023 6.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 2.5023 7.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 2.6255 8.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0387 1.8423 8.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 3.7430 9.1282 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 3.8963 10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 5.3300 10.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 5.4178 12.7966 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 1.0031 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1198 -0.3497 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 1.2398 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 0.7626 3.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 0.8269 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -0.6129 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6433 3.1002 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 2.9840 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 5.6414 2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 7.1156 5.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2676 5.5116 7.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5893 7.0326 6.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7155 7.1846 12.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0278 4.5581 11.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3693 8.9278 13.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7067 14.1840 10.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3310 13.2906 12.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7489 11.6631 7.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6937 -0.8494 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 1.5026 4.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 1.0211 6.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 0.3519 6.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 2.5884 7.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 3.3480 6.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2289 4.0685 8.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 3.5838 10.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 3.1942 11.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 5.7919 10.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 5.9399 10.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0522 5.4644 13.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 36 1 0 0 0 0 3 53 1 0 0 0 0 3 54 1 0 0 0 0 3 55 1 0 0 0 0 4 5 1 0 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 58 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 59 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 62 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 63 1 0 0 0 0 26 35 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 29 35 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 34 35 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 38 68 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 69 1 0 0 0 0 42 43 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 43 44 1 0 0 0 0 43 72 1 0 0 0 0 43 73 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 74 1 0 0 0 0 47 48 1 0 0 0 0 47 75 1 0 0 0 0 47 76 1 0 0 0 0 48 49 1 0 0 0 0 48 77 1 0 0 0 0 48 78 1 0 0 0 0 49 79 1 0 0 0 0 M END $$$$ 67_n OpenBabel05251116213D 84 86 0 0 0 0 0 0 0 0999 V2000 -0.4121 0.8380 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 1.1739 1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 0.5978 2.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1811 2.7283 2.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 3.2529 3.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 4.2221 3.3263 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 5.5795 2.8188 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0192 3.6634 2.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 -5.6040 9.0488 11.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7967 9.3862 12.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4196 10.5377 12.4555 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6048 10.9829 11.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1270 12.1749 10.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6049 13.2080 11.4347 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1169 12.3503 9.2966 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6198 11.3605 8.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0803 10.1927 8.9136 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1123 10.0681 10.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3493 0.4985 2.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 1.0935 2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 -0.7796 2.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9673 0.3040 4.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 -0.5823 4.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 1.2136 5.1714 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 1.2472 6.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 2.5724 7.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 2.9553 8.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0635 2.2322 9.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 -7.2595 13.1673 12.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6476 11.5315 7.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 -0.9900 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4155 1.6151 4.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 1.1001 6.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5585 0.4097 7.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 2.6018 7.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2152 3.3571 6.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 4.6403 8.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5925 4.4778 10.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0024 4.5412 10.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 6.7806 9.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2118 6.6820 8.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9633 7.5467 11.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 3 59 1 0 0 0 0 4 5 1 0 0 0 0 4 60 1 0 0 0 0 4 61 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 62 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 63 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 64 1 0 0 0 0 14 65 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 66 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 30 39 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 33 39 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 38 39 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 42 73 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 74 1 0 0 0 0 46 47 1 0 0 0 0 46 75 1 0 0 0 0 46 76 1 0 0 0 0 47 48 1 0 0 0 0 47 77 1 0 0 0 0 47 78 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 79 1 0 0 0 0 51 52 1 0 0 0 0 51 80 1 0 0 0 0 51 81 1 0 0 0 0 52 53 1 0 0 0 0 52 82 1 0 0 0 0 52 83 1 0 0 0 0 53 84 1 0 0 0 0 M END $$$$ 68_n OpenBabel05251116213D 92 94 0 0 0 0 0 0 0 0999 V2000 -0.6150 0.7626 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1994 1.2204 2.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 0.6260 2.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 2.7591 2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5711 3.4303 3.3138 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8843 4.3437 3.0849 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 5.6874 2.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 3.7060 2.1443 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 4.6201 4.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 5.4200 4.9223 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 6.8502 5.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7392 5.4367 3.8759 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 4.7732 6.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2615 5.3013 6.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 6.1223 8.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7204 6.3945 7.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4112 7.3880 8.3656 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8536 7.8520 9.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 8.1242 9.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0040 6.6201 10.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0064 6.5859 10.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0403 6.5446 11.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7685 5.4535 9.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7899 4.9882 9.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7411 4.4432 9.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5753 3.5226 11.0854 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.7828 4.4911 12.3408 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0191 3.1855 11.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4386 2.3149 11.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5001 9.0502 10.1125 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2435 9.6044 11.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8789 10.7380 11.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5507 10.9449 10.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3584 12.0044 9.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5917 13.1261 10.7077 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8761 11.9590 8.6707 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5846 10.8870 7.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7978 9.8359 8.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3189 9.9195 9.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 0.7045 3.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1881 1.2226 3.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4891 -0.6772 3.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 0.8297 4.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -0.0066 5.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 1.9088 5.5669 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9189 2.0446 6.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 3.3630 7.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6477 3.5488 9.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 2.6904 9.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 4.7666 9.6636 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 4.9755 11.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 6.3837 11.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 6.3768 13.4465 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 7.7904 13.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4812 8.4354 12.6992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 8.1769 15.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 8.6028 15.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0258 9.9322 15.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8119 7.8556 15.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 1.1960 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 -0.3240 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 1.0999 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6441 1.0780 3.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 0.8144 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 -0.4581 2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 3.1398 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 3.0625 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 5.6078 2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1594 6.8413 5.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8587 4.4430 7.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8687 5.8913 6.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5272 6.4146 12.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1848 4.0050 13.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8448 2.4279 11.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5814 9.1473 12.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7211 13.9465 10.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9044 13.1995 11.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0448 10.8692 6.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 -0.9206 3.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 2.3591 5.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 1.9122 7.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3853 1.2023 7.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 3.3601 7.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 4.2226 7.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7565 5.2256 9.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 4.7769 11.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 4.2101 11.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 6.7610 11.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 7.0855 11.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 9.0072 15.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2605 7.3682 15.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 10.0852 14.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 1 62 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 3 63 1 0 0 0 0 3 64 1 0 0 0 0 3 65 1 0 0 0 0 4 5 1 0 0 0 0 4 66 1 0 0 0 0 4 67 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 68 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 69 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 70 1 0 0 0 0 14 71 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 72 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 30 39 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 75 1 0 0 0 0 32 33 1 0 0 0 0 33 39 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 78 1 0 0 0 0 38 39 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 42 79 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 80 1 0 0 0 0 46 47 1 0 0 0 0 46 81 1 0 0 0 0 46 82 1 0 0 0 0 47 48 1 0 0 0 0 47 83 1 0 0 0 0 47 84 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 85 1 0 0 0 0 51 52 1 0 0 0 0 51 86 1 0 0 0 0 51 87 1 0 0 0 0 52 53 1 0 0 0 0 52 88 1 0 0 0 0 52 89 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 90 1 0 0 0 0 56 91 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 58 92 1 0 0 0 0 M END $$$$ 69_n OpenBabel05251116213D 57 59 0 0 0 0 0 0 0 0999 V2000 -0.1663 -0.1157 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 -0.0191 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4589 0.1124 2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 -0.7774 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 1.3300 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 0.1691 3.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 0.9611 3.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 -1.1064 4.1598 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 0.5550 4.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 1.3589 3.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 -0.0061 5.4151 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9675 -0.1660 5.6821 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3028 -1.5207 5.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 0.9759 5.1949 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0873 -0.1021 7.3691 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5191 0.1499 7.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8860 -0.3803 9.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6634 -1.4554 9.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 -0.2020 9.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4942 -0.5669 10.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6068 -1.6588 10.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1934 -0.1554 11.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3183 0.6363 12.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6677 -1.2991 12.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2648 0.3088 10.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3318 1.3998 10.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9150 -0.0807 10.5748 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7501 -0.0693 11.2987 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0393 0.0071 12.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3310 0.0968 12.8755 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9153 0.0793 11.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2592 0.0712 11.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3419 0.0436 12.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5256 0.0347 9.8846 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4856 -0.0004 9.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1707 -0.0388 9.3083 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9498 0.0091 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 -0.3023 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 -0.9303 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 0.8134 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4684 -0.9153 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 0.8394 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2013 1.3000 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 2.2666 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 1.3576 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 -1.0685 5.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 -1.8948 3.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 -0.7951 5.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 -0.9768 7.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7464 1.2178 7.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1822 -0.3722 7.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7116 -1.1667 12.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 0.3593 11.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2790 -0.0515 13.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1758 -0.2875 11.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1163 -0.3815 12.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7458 -0.0073 7.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 28 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 53 1 0 0 0 0 28 37 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 31 37 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 2 0 0 0 0 M END $$$$ 70_n OpenBabel05251116213D 117119 0 0 0 0 0 0 0 0999 V2000 0.1978 0.0693 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 0.1798 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 0.2162 2.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 -0.6214 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 1.5135 1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 2.4687 1.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 1.5293 1.8377 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 2.6601 1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 2.6066 1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 3.6634 1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1526 3.7757 1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9171 4.8990 1.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2844 6.1679 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3811 5.0249 2.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8178 4.0195 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0859 5.5522 3.6020 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7943 5.0150 4.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4124 6.0324 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1455 7.0330 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2705 6.0617 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9808 5.9135 1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3455 5.2751 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5998 7.2250 1.6052 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0211 7.0244 1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3824 6.5653 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7555 8.3526 1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0614 8.5019 2.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8055 9.7581 2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1109 9.8789 2.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9245 11.0818 2.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2434 11.2170 2.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0237 10.0739 3.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9061 12.5584 2.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2555 13.4127 1.5655 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3467 12.8218 2.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1581 13.5942 1.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7451 14.2589 0.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5856 13.7009 2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1445 12.9359 2.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3442 12.2001 3.8012 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9689 12.2920 3.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3144 11.9396 4.7596 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1173 6.0070 2.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3938 6.4929 3.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1116 5.0110 2.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6875 5.4013 3.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2281 5.7771 3.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7164 3.9735 3.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 0.1056 3.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 1.2887 4.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7895 0.0214 4.2318 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 -0.0338 5.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 0.8803 6.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2696 0.0401 6.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6572 0.2571 7.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0188 0.2120 7.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2903 0.1215 9.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6659 0.0432 9.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 -1.2978 6.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -1.3007 7.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8231 -2.5911 5.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6355 -1.2901 5.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -2.2029 5.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1072 -0.1745 6.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 -1.1679 4.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 -1.0597 3.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 -2.3901 3.5158 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 0.0065 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 -0.8346 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 0.9350 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3993 -0.6867 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 1.0656 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1458 0.7090 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9797 3.5763 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 2.6522 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2922 1.6980 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2713 4.5436 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5857 2.8938 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9090 7.0482 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 6.3846 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1004 6.0722 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0878 4.7991 5.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4672 5.7900 5.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3472 4.1044 4.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8665 6.8839 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2576 6.2219 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6297 5.1269 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1856 9.2241 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6438 7.6228 2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2733 10.6100 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6161 9.0146 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3980 11.9225 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1034 10.1637 2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7833 9.1277 2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7862 9.9729 4.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2785 15.0653 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2093 14.3346 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 27.2133 12.9026 3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7448 11.7192 4.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6371 4.2287 2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9230 3.6892 3.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 1.1120 5.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 -0.1398 5.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 0.4330 8.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8219 0.2254 7.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4765 0.0743 9.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6081 0.0543 10.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2717 0.8994 9.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1606 -0.8865 9.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 -2.0166 8.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 -0.3170 8.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 -1.6052 8.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -3.4766 5.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -2.7228 6.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 -2.5864 4.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 -0.3343 5.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9471 -2.4019 2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 68 1 0 0 0 0 1 69 1 0 0 0 0 1 70 1 0 0 0 0 2 3 1 0 0 0 0 2 71 1 0 0 0 0 2 72 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 49 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 73 1 0 0 0 0 8 9 1 0 0 0 0 8 74 1 0 0 0 0 8 75 1 0 0 0 0 9 10 2 0 0 0 0 9 76 1 0 0 0 0 10 11 1 0 0 0 0 10 77 1 0 0 0 0 11 12 2 0 0 0 0 11 78 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 79 1 0 0 0 0 13 80 1 0 0 0 0 13 81 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 16 17 1 0 0 0 0 17 82 1 0 0 0 0 17 83 1 0 0 0 0 17 84 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 85 1 0 0 0 0 20 86 1 0 0 0 0 20 87 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 26 27 2 0 0 0 0 26 88 1 0 0 0 0 27 28 1 0 0 0 0 27 89 1 0 0 0 0 28 29 2 0 0 0 0 28 90 1 0 0 0 0 29 30 1 0 0 0 0 29 91 1 0 0 0 0 30 31 2 0 0 0 0 30 92 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 93 1 0 0 0 0 32 94 1 0 0 0 0 32 95 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 41 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 96 1 0 0 0 0 38 39 2 0 0 0 0 38 97 1 0 0 0 0 39 40 1 0 0 0 0 39 98 1 0 0 0 0 40 41 1 0 0 0 0 40 99 1 0 0 0 0 41 42 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 45100 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48101 1 0 0 0 0 49 65 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 50102 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 59 1 0 0 0 0 54 55 2 0 0 0 0 54103 1 0 0 0 0 55 56 1 0 0 0 0 55104 1 0 0 0 0 56 57 2 0 0 0 0 56105 1 0 0 0 0 57 58 1 0 0 0 0 57106 1 0 0 0 0 58107 1 0 0 0 0 58108 1 0 0 0 0 58109 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 0 0 0 0 60110 1 0 0 0 0 60111 1 0 0 0 0 60112 1 0 0 0 0 61113 1 0 0 0 0 61114 1 0 0 0 0 61115 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 62 65 1 0 0 0 0 64116 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67117 1 0 0 0 0 M END $$$$ 71_n OpenBabel05251116213D 120122 0 0 0 0 0 0 0 0999 V2000 0.1926 0.0693 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 0.1793 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5767 0.2142 2.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 -0.6228 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 1.5136 1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 2.4664 1.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 1.5293 1.8384 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 2.6603 1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9054 2.6073 1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7227 3.6640 1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1494 3.7747 1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9168 4.8961 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2846 6.1651 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3821 5.0214 2.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8182 4.0156 2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0806 5.5437 3.6012 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7964 5.0182 4.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4167 6.0324 1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1468 7.0313 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2748 6.0635 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9886 5.9203 1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3547 5.2878 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6058 7.2359 1.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0301 7.0366 1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3856 6.5796 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7720 8.3648 1.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0806 8.5132 2.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8336 9.7687 2.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1391 9.8804 2.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9686 11.0801 2.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2868 11.1972 2.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0542 10.0384 3.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9663 12.5430 2.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3173 13.4418 1.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4201 12.7709 2.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2243 13.4954 1.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8007 14.0976 0.6501 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6469 13.6213 2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2104 12.9710 3.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4300 12.2876 3.9795 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0759 11.5259 5.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0363 12.2881 3.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3243 11.8877 4.8318 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1292 6.0129 2.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4073 6.4940 3.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1241 5.0198 2.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6998 5.4031 3.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2409 5.7720 3.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7337 3.9750 3.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 0.1030 3.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 1.2846 4.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 0.0231 4.2314 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 -0.0334 5.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 0.8810 6.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0401 6.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6573 0.2538 7.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0188 0.2114 7.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2894 0.1195 9.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6642 0.0426 9.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -1.2973 6.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 -1.3010 7.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8219 -2.5912 5.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6347 -1.2874 5.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.1960 5.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1019 -0.1655 6.1372 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6509 -1.1735 4.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3953 -1.0742 3.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1456 -2.3958 3.5242 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8344 0.0074 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 -0.8346 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 0.9350 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 -0.6862 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 1.0662 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1421 0.7042 2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9737 3.5766 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 2.6516 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 1.6977 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2665 4.5453 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5808 2.8927 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9090 7.0454 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3319 6.3823 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1010 6.0689 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0936 4.8045 5.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4667 5.7992 5.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3523 4.1082 4.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8678 6.8885 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2614 6.2202 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6371 5.1305 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2017 9.2380 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6618 7.6311 2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3061 10.6276 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6353 9.0075 2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4546 11.9368 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1358 10.1265 3.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8096 9.1031 2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8063 9.9198 4.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2789 14.9392 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2695 14.1657 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 27.2863 12.9749 3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4253 11.4288 5.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 27.0146 11.9972 5.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2815 10.5229 4.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6458 4.2268 2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8953 3.6840 3.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 1.1114 5.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0073 -0.1364 5.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 0.4259 8.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8222 0.2284 7.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4748 0.0695 9.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6041 0.0526 10.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2698 0.8995 9.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1601 -0.8866 9.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1126 -2.0155 8.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -0.3172 8.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8018 -1.6090 8.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1920 -3.4759 5.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 -2.7238 6.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1808 -2.5869 4.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0482 -0.3173 5.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9815 -2.4058 2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 69 1 0 0 0 0 1 70 1 0 0 0 0 1 71 1 0 0 0 0 2 3 1 0 0 0 0 2 72 1 0 0 0 0 2 73 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 50 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 74 1 0 0 0 0 8 9 1 0 0 0 0 8 75 1 0 0 0 0 8 76 1 0 0 0 0 9 10 2 0 0 0 0 9 77 1 0 0 0 0 10 11 1 0 0 0 0 10 78 1 0 0 0 0 11 12 2 0 0 0 0 11 79 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 80 1 0 0 0 0 13 81 1 0 0 0 0 13 82 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 16 17 1 0 0 0 0 17 83 1 0 0 0 0 17 84 1 0 0 0 0 17 85 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 86 1 0 0 0 0 20 87 1 0 0 0 0 20 88 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 26 27 2 0 0 0 0 26 89 1 0 0 0 0 27 28 1 0 0 0 0 27 90 1 0 0 0 0 28 29 2 0 0 0 0 28 91 1 0 0 0 0 29 30 1 0 0 0 0 29 92 1 0 0 0 0 30 31 2 0 0 0 0 30 93 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 94 1 0 0 0 0 32 95 1 0 0 0 0 32 96 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 42 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 97 1 0 0 0 0 38 39 2 0 0 0 0 38 98 1 0 0 0 0 39 40 1 0 0 0 0 39 99 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 41100 1 0 0 0 0 41101 1 0 0 0 0 41102 1 0 0 0 0 42 43 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 46103 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49104 1 0 0 0 0 50 66 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 51105 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 60 1 0 0 0 0 55 56 2 0 0 0 0 55106 1 0 0 0 0 56 57 1 0 0 0 0 56107 1 0 0 0 0 57 58 2 0 0 0 0 57108 1 0 0 0 0 58 59 1 0 0 0 0 58109 1 0 0 0 0 59110 1 0 0 0 0 59111 1 0 0 0 0 59112 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 1 0 0 0 0 61113 1 0 0 0 0 61114 1 0 0 0 0 61115 1 0 0 0 0 62116 1 0 0 0 0 62117 1 0 0 0 0 62118 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 63 66 1 0 0 0 0 65119 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 68120 1 0 0 0 0 M END $$$$ 72_n OpenBabel05251116213D 16 15 0 0 0 0 0 0 0 0999 V2000 -0.0438 0.0210 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 -0.0321 1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 -0.0886 2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 -0.9576 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 1.1292 1.6438 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -0.2646 3.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 0.3591 4.1628 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -0.9131 4.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0942 -0.0083 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 -0.8331 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3939 0.9402 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 -0.9186 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 0.8331 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 1.1146 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 1.9454 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 0.1383 5.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 16 1 0 0 0 0 M END $$$$ 73_n OpenBabel05251116213D 43 43 0 0 0 0 0 0 0 0999 V2000 -0.0128 -0.0081 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 -0.0086 1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 0.0140 2.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.1409 3.5836 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 0.1255 4.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8857 -0.2120 3.5396 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 0.5111 5.4482 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1363 0.2691 6.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 -0.7921 5.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 0.3735 7.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 -0.2868 8.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1883 -1.3369 7.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 -0.2652 9.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2069 -0.6005 10.3454 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4033 0.4591 7.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3033 0.0211 8.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3093 1.8321 8.1699 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 0.4010 6.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4898 0.8034 5.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5791 -0.9680 5.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.1966 5.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 1.9158 5.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 2.5695 5.7362 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8239 3.1189 4.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2245 3.4063 5.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5028 3.2577 3.6079 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -0.0058 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4851 -0.8929 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 0.8793 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -0.8958 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 0.8663 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0117 0.8606 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 -0.9003 1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 0.4806 4.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2316 -0.9978 10.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 0.7143 10.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2818 -0.0414 11.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 2.0196 8.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3995 -1.0004 4.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3014 2.7075 6.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6222 4.3126 4.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8603 2.5578 5.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2625 3.5180 6.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END $$$$ 7_n OpenBabel05251116213D 52 54 0 0 0 0 0 0 0 0999 V2000 0.1794 -1.2576 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 -1.4094 2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 -0.4524 2.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 -0.5088 4.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 0.1184 4.8247 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7132 -0.1067 6.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0476 0.1722 6.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0754 0.2596 6.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 0.2586 8.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 0.0643 8.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 0.3413 10.0347 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -0.4660 8.2772 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -0.6416 6.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5467 -1.2894 6.4028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 -1.2179 7.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -2.4278 6.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0796 -2.4654 5.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9956 -3.6302 7.2065 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9673 -2.3125 7.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 -2.3574 8.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 -1.0538 7.6128 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9697 -3.4693 7.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3606 -3.4173 6.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3145 -4.7396 7.7136 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1359 -3.4018 8.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0450 -4.4698 8.3306 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3438 -4.4737 9.2702 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.2759 -5.6453 8.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1571 -3.1644 8.8591 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0936 -4.5419 10.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5696 -1.3726 4.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.4389 4.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -2.5247 2.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -3.8532 2.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9038 -1.3607 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -2.0011 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -0.2567 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 0.2962 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 0.4921 8.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2851 -0.2888 6.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 -1.1341 8.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -4.3420 7.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1424 -0.8392 8.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0256 -5.4114 7.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6721 -2.4545 8.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 -3.4941 9.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8852 -5.9687 9.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6979 -2.8328 9.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3762 -3.2936 4.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 -4.6508 3.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6692 -4.1146 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1026 -3.8496 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 33 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 31 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 49 1 0 0 0 0 33 34 1 0 0 0 0 34 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 M END $$$$ 74_n OpenBabel05251116213D 12 11 0 0 0 0 0 0 0 0999 V2000 0.0293 0.0180 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 0.0394 1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 0.3515 2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 0.1162 3.4667 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 0.8102 1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 -0.1635 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6768 -0.7758 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 0.9656 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 -0.9324 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 0.8093 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9335 -0.4710 3.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 0.2407 3.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 M END $$$$ 75_n OpenBabel05251116213D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.0086 -0.0043 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0223 -0.0109 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 -0.0078 2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 1.1513 1.9941 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 0.0121 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 -0.8867 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 0.8929 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5150 -0.8894 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -0.0035 3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 0.8939 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 -0.8859 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 1.1289 2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 M END $$$$ 76_n OpenBabel05251116213D 85 88 0 0 0 0 0 0 0 0999 V2000 -0.2815 -0.0813 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 0.6197 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 1.4434 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8376 1.3740 1.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 1.0922 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 2.7681 1.5406 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8565 1.2295 3.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5449 1.2860 3.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 0.0855 3.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8385 0.7612 3.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 -0.1049 1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 0.5188 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9815 -1.4750 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5176 -2.7381 2.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 -2.7784 3.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 -3.9593 4.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9304 -1.3673 4.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 -1.3991 3.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7721 -1.4873 5.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -2.1886 5.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 -0.2772 6.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9674 -2.0379 6.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7075 -3.2563 5.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 -4.1662 6.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 -3.5481 6.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9807 -4.0500 5.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6618 -3.2621 4.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8795 -4.2744 4.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9331 -3.0660 4.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7953 -1.8277 4.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8738 -5.0726 5.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 -5.8332 4.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9890 -5.9911 5.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0608 -6.2826 3.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6379 -3.3098 7.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1241 -3.1494 8.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 -2.8936 9.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8971 -3.0198 9.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2192 -3.2200 11.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6437 -3.3675 11.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1586 -3.2868 12.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 -3.3188 8.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 -2.2989 9.6706 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 -4.1726 8.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 -0.0435 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 -1.1306 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0711 0.4341 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1344 3.3093 2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 2.0593 3.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 0.3100 3.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5546 1.4256 5.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 2.2309 3.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6879 0.2990 3.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 0.8683 4.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 1.7799 3.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 -1.4517 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 -1.6047 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0766 -3.6004 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -2.8939 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 -4.1166 5.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 -4.9084 3.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -3.7881 3.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -0.3989 7.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5725 -2.3147 7.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -1.2196 6.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 -5.2462 4.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 -4.2397 3.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 -1.7151 4.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -1.0510 4.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9737 -1.6626 3.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3958 -6.9126 4.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0957 -6.0535 6.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5728 -5.1414 4.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4889 -2.2926 7.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6856 -4.0251 7.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8899 -3.6235 10.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1383 -1.8803 9.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6751 -2.9376 9.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7244 -3.3631 12.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2594 -2.5430 11.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0556 -4.3161 11.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5830 -3.3191 13.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5426 -4.1837 12.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 -2.4035 12.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 -2.5204 10.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 9 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 15 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 29 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 63 1 0 0 0 0 22 23 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 35 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 31 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 35 36 1 0 0 0 0 35 42 1 0 0 0 0 36 37 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 37 38 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 38 39 2 0 0 0 0 38 78 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 43 85 1 0 0 0 0 M END $$$$ 77_n OpenBabel05251116213D 28 28 0 0 0 0 0 0 0 0999 V2000 -0.0108 -0.1842 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 0.6428 1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0463 1.4608 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 1.3555 1.9709 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 1.4645 3.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 0.6192 3.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 2.7670 3.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 3.0097 5.1719 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 1.4022 4.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 1.4414 5.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 2.5110 3.8148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 0.0859 3.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 0.0439 4.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5439 -1.0285 4.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 -0.0630 2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 0.4240 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -1.4595 2.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0047 -0.6173 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 -1.0027 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 0.4588 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5684 1.0469 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 2.7164 3.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 3.6356 3.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 3.8593 5.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9119 3.2307 5.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 2.4371 4.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 -1.7781 3.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 -1.6754 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 28 1 0 0 0 0 M END $$$$ 78_n OpenBabel05251116213D 31 33 0 0 0 0 0 0 0 0999 V2000 -0.1465 -0.1693 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2463 0.2254 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 0.4520 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 1.3930 1.8992 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 1.4949 3.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7344 2.1050 3.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 0.0497 3.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 -0.2953 4.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 -0.0564 4.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 -0.7912 2.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 -1.0873 2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 -1.9596 2.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 2.2455 4.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 2.2489 5.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 3.2598 5.8764 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3717 3.9530 4.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 5.1616 4.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5102 5.9583 5.6286 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2869 5.6104 3.3186 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 4.8762 2.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 3.7370 2.3356 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 3.3219 3.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2272 -0.3075 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3626 -1.0878 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 0.6269 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 -0.9183 4.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6339 -1.6795 2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 1.5161 6.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 6.9113 5.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9649 5.8274 6.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0257 5.2631 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 27 1 0 0 0 0 13 22 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 22 2 0 0 0 0 M END $$$$ 79_n OpenBabel05251116213D 27 27 0 0 0 0 0 0 0 0999 V2000 0.0101 0.0406 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 0.6192 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 1.7110 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 0.3477 2.2547 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 0.7329 3.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4621 -0.0129 4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 2.0451 3.8271 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 2.6026 4.9920 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 3.6473 5.2316 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 0.6759 4.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 0.3361 5.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 2.0817 4.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 -0.2967 3.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 -0.3194 3.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 -1.5397 3.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 0.0853 2.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 -0.7568 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 1.1801 2.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 0.0559 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 -1.0024 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 0.6110 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 3.8506 6.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 2.1414 3.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 -2.2684 3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.0231 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2099 2.9335 5.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 1.9531 5.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 25 1 0 0 0 0 26 8 1 0 0 0 0 27 8 1 0 0 0 0 M END $$$$ 80_n OpenBabel05251116213D 107111 0 0 0 0 0 0 0 0999 V2000 -0.1958 0.2028 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 0.7350 1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 1.7369 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 0.9087 2.1781 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 1.1704 3.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.4135 4.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 2.4570 3.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 2.5134 5.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2392 1.4856 5.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 3.3380 6.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 3.0111 5.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1007 4.7493 5.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 3.0891 7.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8686 3.8032 8.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 1.7777 7.9264 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 3.3077 8.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 4.4005 8.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 2.9580 9.6882 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 3.0535 10.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 2.2316 9.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2867 2.7032 11.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9871 1.6620 11.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5603 3.5498 12.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 2.7287 11.8627 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 3.8981 11.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0431 4.7324 11.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8641 3.9061 11.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 5.0093 10.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6008 4.8146 9.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1030 4.9136 11.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5290 4.0258 10.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2803 4.7627 12.7991 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8194 6.1790 10.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8971 6.1212 11.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6694 6.3432 9.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2463 7.3983 11.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7970 7.4698 12.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8785 7.2905 12.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 6.4470 11.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 6.3650 11.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 7.2255 9.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7395 8.3070 10.3621 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5403 8.5691 10.9145 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8483 9.7815 11.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8523 9.6866 10.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5543 10.9399 10.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3652 10.8217 9.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9765 10.8570 10.7105 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0079 12.2869 11.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 13.0998 10.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 12.3807 10.6756 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2117 12.4413 12.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3770 12.9854 12.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3844 13.2145 12.7557 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4063 11.2333 13.2549 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6709 10.0826 12.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0700 9.2723 13.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 10.2210 13.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 10.5260 14.5491 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 4.0586 9.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 4.8471 9.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5146 2.9036 9.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 4.3864 9.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 5.1396 10.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 5.0440 8.5724 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3652 2.7646 7.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 3.0222 6.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 4.2744 5.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 3.9708 4.8751 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 0.8886 3.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 0.8018 5.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 1.8846 3.4626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 -0.4171 3.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 -0.6639 3.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -1.4879 3.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 -0.2091 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 -1.1893 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 0.3675 1.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 0.3560 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -0.8732 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 0.6954 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9017 5.1770 6.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 1.7728 8.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 1.9802 9.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 3.0968 13.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 3.6192 12.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 4.5621 12.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0947 4.2493 12.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9797 7.2581 9.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 6.6428 9.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4484 7.6427 9.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 8.9900 9.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3705 11.7018 10.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3411 13.2991 10.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6559 12.9713 13.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6312 9.2944 12.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 11.0218 12.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7183 11.1540 14.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3819 3.1228 8.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 5.8805 8.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 2.9542 7.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 5.0203 6.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 4.7537 4.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 4.7607 4.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0641 2.5745 4.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 -2.3016 3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 1.2022 1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 79 1 0 0 0 0 1 80 1 0 0 0 0 1 81 1 0 0 0 0 2 3 1 0 0 0 0 2 76 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 70 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 67 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 82 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 83 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 66 1 0 0 0 0 18 19 1 0 0 0 0 18 84 1 0 0 0 0 19 20 1 0 0 0 0 19 63 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 23 85 1 0 0 0 0 23 86 1 0 0 0 0 23 87 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 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0 0 72105 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 73 76 1 0 0 0 0 75106 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 78107 1 0 0 0 0 M END $$$$ 81_n OpenBabel05251116213D 87 90 0 0 0 0 0 0 0 0999 V2000 0.0864 -0.2772 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 0.6269 1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 1.5287 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 1.1570 2.2906 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 1.2884 3.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 0.5448 4.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 2.5784 4.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 2.6244 5.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0065 1.7514 5.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 3.8701 6.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 3.7538 5.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 5.0924 5.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 3.9425 7.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 4.7488 8.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6409 2.7169 8.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6688 4.1938 8.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 5.2770 8.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 3.7024 7.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 2.5372 6.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 2.5446 5.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0567 1.2454 7.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 0.8319 7.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 3.6696 9.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 3.3627 9.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 2.3967 9.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 3.1106 11.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 2.1649 11.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 4.1296 12.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 3.0135 11.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 2.8819 13.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0617 1.8414 11.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 4.2877 11.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 4.0490 11.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 5.1430 12.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 5.0680 10.5249 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 4.3351 9.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6681 5.1189 8.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 3.6016 8.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2298 4.4961 8.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 0.9702 4.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 0.7736 5.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 2.0576 4.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 -0.3210 3.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -0.6185 4.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 -1.3717 3.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0192 2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 0.9001 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7013 -1.0366 2.0323 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 -0.9219 2.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 -1.7148 2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 -1.2396 4.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 -0.5285 5.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6616 -0.7023 6.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 -1.1027 7.1851 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7914 0.5411 4.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7348 0.3854 5.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 1.7884 5.1548 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0821 0.5854 3.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5419 1.5473 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0156 -0.4243 2.8329 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7805 0.4420 2.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1601 1.2959 2.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0954 0.5636 1.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -0.3284 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4717 -1.2964 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 0.1131 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4116 5.7426 5.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3282 2.7157 9.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 0.4092 6.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5183 1.3755 8.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 0.0571 8.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 4.1400 13.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 1.7098 11.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 6.0289 12.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 3.1725 7.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6293 2.7900 9.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3033 5.1399 9.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 2.0085 4.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 -1.8223 2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3351 -1.9623 2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 -2.0684 4.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 -1.4426 6.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3715 0.2514 7.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8864 -0.8639 8.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 2.3574 5.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 -0.4961 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8418 1.4698 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 64 1 0 0 0 0 1 65 1 0 0 0 0 1 66 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 40 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 67 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 68 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 28 72 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 31 73 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 34 74 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 42 78 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 45 79 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 80 1 0 0 0 0 49 50 1 0 0 0 0 49 61 1 0 0 0 0 49 51 1 0 0 0 0 51 52 2 0 0 0 0 51 81 1 0 0 0 0 52 53 1 0 0 0 0 52 55 1 0 0 0 0 53 54 1 0 0 0 0 53 82 1 0 0 0 0 53 83 1 0 0 0 0 54 84 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 57 85 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 58 61 1 0 0 0 0 60 86 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 87 1 0 0 0 0 M END $$$$ 82_n OpenBabel05251116213D 51 52 0 0 0 0 0 0 0 0999 V2000 -0.2929 -0.3863 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6699 0.6438 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0737 1.1894 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.6790 2.2141 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2756 1.4796 3.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 0.8380 3.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 2.7723 4.2649 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 2.7437 5.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.6967 5.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2652 3.4669 5.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 3.0851 5.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1491 4.8758 5.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 3.2307 7.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 3.7891 7.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 1.8407 7.5662 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 3.6910 8.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 3.1811 9.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 5.0918 8.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 3.3727 8.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 4.0121 8.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 2.0249 8.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1251 3.4954 6.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 4.5398 6.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 2.9521 6.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 0.8432 4.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 0.5527 5.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 1.7913 4.3603 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -0.3794 3.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 0.0224 2.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 0.8222 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 -1.1308 1.5156 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -1.1714 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 -0.5268 0.9671 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4512 -1.9343 2.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4203 -1.2533 3.5851 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 -2.9664 3.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 -0.0311 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2668 -1.3462 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 -0.6037 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9932 5.2952 5.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4848 1.7256 8.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 5.2766 9.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8013 1.7285 7.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 3.6423 6.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0237 2.2667 5.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 2.5628 3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -0.8079 4.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 -1.1580 3.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 -1.9909 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6969 -0.6337 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5495 -1.7103 4.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 50 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 51 1 0 0 0 0 M END $$$$ 83_n OpenBabel05251116213D 108112 0 0 0 0 0 0 0 0999 V2000 0.0376 -0.2511 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 0.5270 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 1.4714 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 0.9955 2.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 1.1932 3.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5368 0.4600 4.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 2.4916 4.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 2.5769 5.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 1.6984 5.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 3.8360 6.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2717 3.7244 5.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 5.0030 5.4415 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3298 3.9720 7.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 4.8070 7.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9005 2.7760 8.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 4.1986 8.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 3.7132 9.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 5.5823 8.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 3.7516 7.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 2.5759 6.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7342 2.6038 5.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0891 1.3236 7.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 1.1235 7.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 0.9364 4.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 0.8224 5.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 2.0191 3.9387 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 -0.3757 3.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -0.6053 4.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 -1.4370 3.9043 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 -0.1302 2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 0.7284 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 -1.2293 2.1242 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8897 -1.1231 2.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 -1.9135 2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 -1.4111 4.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 -0.7459 5.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4857 -0.8358 6.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5700 -1.4608 7.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6995 0.3181 4.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1963 1.2475 5.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9358 0.2408 5.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9139 1.2123 5.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0987 1.0807 4.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1998 1.0330 5.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1925 1.9716 5.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2765 1.8311 4.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5559 1.6405 5.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6080 2.3678 5.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7259 3.4142 5.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6088 3.3796 6.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6488 4.4899 5.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1143 5.7790 5.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2523 5.9563 5.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0166 6.8514 5.4167 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3098 8.1129 5.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4255 8.0740 4.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1989 9.2363 4.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5123 10.4840 5.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8205 8.3654 6.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1884 9.2600 6.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9179 8.6203 7.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9989 7.1694 7.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8308 7.2826 8.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 7.1143 6.8439 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7347 5.8580 7.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0639 5.0475 7.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8925 5.7507 8.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3396 3.6407 4.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9253 4.6230 5.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 3.5236 3.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3782 2.6217 5.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4005 2.8053 5.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2118 2.8347 6.9358 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9093 0.3647 3.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3488 1.3287 3.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8163 -0.6340 2.8576 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 0.2489 2.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 1.0900 2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8330 0.4288 1.1944 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 -0.3277 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 -1.2557 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 0.2699 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 5.7903 5.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 2.9187 9.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2659 5.6637 8.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 0.4055 6.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 1.4091 8.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4363 1.8368 8.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1405 2.0710 4.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0349 -1.8567 3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 -2.1419 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2598 -2.1860 4.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 -1.3831 7.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3704 0.1710 7.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3379 -0.8645 7.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7726 0.5723 5.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5491 1.8638 6.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3902 2.3047 5.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4646 9.0347 3.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1324 9.3060 5.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1903 11.1770 4.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1436 7.7809 8.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1688 6.4901 7.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4881 5.1105 7.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 4.0757 3.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1180 1.9512 7.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6613 -0.7054 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 1.3829 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 80 1 0 0 0 0 1 81 1 0 0 0 0 1 82 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 83 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 84 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 85 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 86 1 0 0 0 0 22 87 1 0 0 0 0 23 88 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 89 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29 90 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 91 1 0 0 0 0 33 34 1 0 0 0 0 33 77 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 35 92 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 38 95 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 74 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 71 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 49 1 0 0 0 0 47 48 1 0 0 0 0 47 96 1 0 0 0 0 47 97 1 0 0 0 0 48 98 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 68 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 65 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 59 1 0 0 0 0 57 58 1 0 0 0 0 57 99 1 0 0 0 0 57100 1 0 0 0 0 58101 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 0 0 0 0 61102 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 62 65 1 0 0 0 0 64103 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67104 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 68 71 1 0 0 0 0 70105 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 73106 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 74 77 1 0 0 0 0 76107 1 0 0 0 0 77 78 1 0 0 0 0 77 79 1 0 0 0 0 79108 1 0 0 0 0 M END $$$$ 8_n OpenBabel05251116213D 86 91 0 0 0 0 0 0 0 0999 V2000 0.3626 -1.2927 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 -1.4491 2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 -0.4823 2.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3825 -0.5813 4.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 0.1276 4.8575 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 -0.0960 6.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9574 0.3446 6.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 0.6390 6.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9053 0.3523 8.0922 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8127 0.0398 8.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 0.3367 10.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7541 -0.6108 8.2891 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 -0.7626 7.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 -1.4814 6.4123 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 -1.3748 7.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 -2.5864 6.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0475 -2.6771 5.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 -3.7818 7.2787 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9819 -2.4180 7.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 -2.4503 8.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -1.1410 7.5428 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0318 -3.5520 7.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4269 -3.4762 6.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 -4.8349 7.6761 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2008 -3.4492 8.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2195 -4.4570 8.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4298 -4.2552 9.4475 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.7267 -4.7613 10.7988 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9089 -2.8468 9.5506 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5512 -5.3777 9.2152 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8825 -5.2071 10.0961 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.3171 -5.2354 11.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6984 -3.9827 9.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7436 -6.5780 10.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0493 -6.4183 10.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7530 -7.7009 11.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0509 -8.3628 11.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8333 -7.3492 11.9426 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6733 -8.5149 12.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2140 -9.1974 12.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6313 -9.1365 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5461 -8.9469 10.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4816 -10.5590 10.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4506 -8.4327 9.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8295 -7.6968 9.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5814 -9.3458 9.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9938 -8.2083 12.5601 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.0834 -9.0465 12.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0848 -8.6741 13.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.6319 -7.5459 13.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2101 -6.7442 14.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.4393 -7.0274 15.4648 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.5117 -5.6819 15.3292 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.2900 -5.4507 14.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6169 -6.1754 13.8837 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.3466 -7.2188 13.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 -1.5179 5.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 -2.5537 4.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 -2.5657 2.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -3.7913 2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 -1.4180 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 -2.0239 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 -0.2861 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 0.3189 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 0.7278 8.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 -0.4582 6.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -1.2392 8.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 -4.4873 7.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0639 -0.8619 8.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1322 -5.4894 7.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6775 -2.4713 8.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8120 -3.5453 9.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3309 -4.6622 11.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9885 -4.8790 12.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6684 -5.8715 9.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9666 -5.7875 11.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5907 -10.7920 10.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0093 -9.6192 8.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0892 -9.9288 11.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.4997 -6.6515 16.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.7180 -7.9956 15.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7803 -4.5672 15.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 -3.4161 4.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 -4.6173 2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 -4.1388 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 -3.5829 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 61 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 2 59 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 64 1 0 0 0 0 4 57 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 65 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 57 1 0 0 0 0 15 16 1 0 0 0 0 15 66 1 0 0 0 0 15 67 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 68 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 69 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 70 1 0 0 0 0 25 26 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 73 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 74 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 37 1 0 0 0 0 36 44 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 47 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 43 77 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 78 1 0 0 0 0 47 56 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 79 1 0 0 0 0 49 50 1 0 0 0 0 50 56 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 52 80 1 0 0 0 0 52 81 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 54 82 1 0 0 0 0 55 56 2 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 58 83 1 0 0 0 0 59 60 1 0 0 0 0 60 84 1 0 0 0 0 60 85 1 0 0 0 0 60 86 1 0 0 0 0 M END $$$$ 84_n OpenBabel05251116213D 22 22 0 0 0 0 0 0 0 0999 V2000 0.0619 0.1605 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 0.7500 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2847 1.8441 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 0.3570 2.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 0.9683 3.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 2.0233 3.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 0.3644 4.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 0.8701 4.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 0.5702 5.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 2.1095 4.3114 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5432 -0.0738 3.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 -0.0512 4.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 -1.4297 3.6862 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 0.3332 2.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 1.1874 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 -0.7665 1.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9179 0.4754 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 -0.9348 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8252 0.4752 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 -0.5845 4.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 -1.8904 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 -0.4371 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 22 1 0 0 0 0 M END $$$$ 85_n OpenBabel05251116213D 24 24 0 0 0 0 0 0 0 0999 V2000 -0.1553 -0.0020 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 0.5742 1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 1.6683 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 0.2522 2.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 0.9641 3.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 1.9662 3.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 0.2820 4.4372 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 1.0628 4.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 0.9843 5.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 2.3309 3.7455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 -0.0601 3.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5534 0.0171 3.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 -1.3235 3.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 0.0243 1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6923 -0.9884 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 0.8494 1.4008 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 0.2401 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 -1.0958 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 0.3879 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 -0.5976 4.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 2.4990 4.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 -2.0238 3.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 0.5295 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 1.8065 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ 86_n OpenBabel05251116213D 24 24 0 0 0 0 0 0 0 0999 V2000 -0.1553 -0.0020 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 0.5742 1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 1.6683 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 0.2522 2.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 0.9641 3.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 1.9662 3.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 0.2820 4.4372 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 1.0628 4.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 0.9843 5.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 2.3309 3.7455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 -0.0601 3.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5534 0.0171 3.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 -1.3235 3.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 0.0243 1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6923 -0.9884 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 0.8494 1.4008 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 0.2401 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 -1.0958 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 0.3879 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 -0.5976 4.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 2.4990 4.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 -2.0238 3.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 0.5295 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 1.8065 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ 87_n OpenBabel05251116213D 23 23 0 0 0 0 0 0 0 0999 V2000 0.0314 0.0996 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 0.7332 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 1.8240 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7774 0.3928 2.2906 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7099 1.0262 3.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 2.0740 3.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 0.3937 4.3764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 0.9298 4.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 0.6589 5.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 2.2042 4.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5495 -0.0881 3.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 -0.1245 3.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -1.4074 3.6565 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6794 0.3132 2.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3612 1.1690 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -0.7796 1.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 0.2717 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 -0.9882 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 0.5070 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 -0.5442 4.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 2.1250 4.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 -1.9082 2.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 -0.4490 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 23 1 0 0 0 0 M END $$$$ 88_n OpenBabel05251116213D 23 23 0 0 0 0 0 0 0 0999 V2000 0.0314 0.0996 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 0.7332 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 1.8240 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7774 0.3928 2.2906 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7099 1.0262 3.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 2.0740 3.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 0.3937 4.3764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 0.9298 4.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 0.6589 5.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 2.2042 4.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5495 -0.0881 3.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 -0.1245 3.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -1.4074 3.6565 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6794 0.3132 2.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3612 1.1690 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -0.7796 1.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 0.2717 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 -0.9882 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 0.5070 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 -0.5442 4.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 2.1250 4.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 -1.9082 2.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 -0.4490 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 23 1 0 0 0 0 M END $$$$ 89_n OpenBabel05251116213D 23 23 0 0 0 0 0 0 0 0999 V2000 0.0314 0.0996 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 0.7332 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 1.8240 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7774 0.3928 2.2906 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7099 1.0262 3.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 2.0740 3.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 0.3937 4.3764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 0.9298 4.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 0.6589 5.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 2.2042 4.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5495 -0.0881 3.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 -0.1245 3.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -1.4074 3.6565 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6794 0.3132 2.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3612 1.1690 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -0.7796 1.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 0.2717 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 -0.9882 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 0.5070 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 -0.5442 4.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 2.1250 4.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 -1.9082 2.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 -0.4490 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 23 1 0 0 0 0 M END $$$$ 90_n OpenBabel05251116213D 22 21 0 0 0 0 0 0 0 0999 V2000 0.3456 0.5191 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1907 0.7148 1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 0.1745 2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5454 -0.0305 1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 -0.3415 3.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3451 0.8783 3.9079 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 2.2105 2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 2.7678 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4241 2.9482 2.1061 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 2.3346 3.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 2.3358 4.5765 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 2.3870 3.6887 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 0.4286 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -0.4098 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0148 1.3237 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -1.0006 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3307 0.4861 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -0.2799 3.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 -1.3359 3.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 3.7846 2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 2.3999 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 2.2588 4.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 22 1 0 0 0 0 M END $$$$ 91_n OpenBabel05251116213D 124128 0 0 0 0 0 0 0 0999 V2000 0.1031 2.9872 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 2.7148 2.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 2.3024 3.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7932 1.6442 2.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 1.0219 3.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 1.8607 4.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3771 1.2393 5.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 1.9413 6.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0881 1.8602 7.9212 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4111 2.4854 6.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 4.0123 2.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 4.8058 3.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 4.6032 4.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5791 5.8125 4.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 5.9092 4.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 5.1025 5.9007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 5.8301 7.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 6.6121 7.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 4.8925 8.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 5.6712 9.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 5.2899 10.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1491 6.3534 10.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3632 6.3053 12.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1534 7.5347 12.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6955 8.5638 13.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4995 9.7778 14.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9505 10.6846 13.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7484 9.8190 13.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6974 9.7209 15.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7021 9.6846 16.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3764 8.4873 15.8841 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4886 10.9120 16.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1322 11.8424 15.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2814 10.9587 17.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0851 12.0998 18.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9850 12.0640 19.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4822 13.3217 17.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5706 12.0547 17.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0415 13.0041 18.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2834 10.9265 18.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6611 11.9123 16.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2092 12.8071 15.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0954 11.7798 15.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9944 11.8052 14.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9396 11.6949 13.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4768 11.4991 11.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3848 11.5201 11.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8458 12.5943 10.9637 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4083 12.4133 9.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6095 13.3499 9.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2204 11.2567 9.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4964 10.1361 9.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6961 9.1630 9.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0906 10.4488 9.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9399 11.8878 9.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3840 12.3349 10.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9883 11.9846 8.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7119 11.5574 8.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6302 11.4636 7.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5566 10.6927 7.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3356 10.4300 6.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1357 10.2172 5.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 9.5044 5.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7556 10.0094 5.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 8.2089 5.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 7.2793 4.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 7.5807 3.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 7.2569 5.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 6.4911 7.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8710 10.1276 11.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9531 9.9521 11.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1283 9.0079 11.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8944 10.7631 15.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 3.3999 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 2.0769 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 3.7124 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3738 0.8282 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6403 2.0435 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 0.7570 4.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 0.0699 3.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 1.9114 3.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 2.8952 4.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 1.3039 6.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6606 0.1844 5.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8393 2.3325 8.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3057 4.1998 2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 5.5555 4.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 4.0727 3.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7531 4.0289 5.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 4.4744 8.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 4.0520 8.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 6.7062 9.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7029 4.2713 10.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1334 6.3186 10.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 7.3377 10.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 6.2570 13.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9426 5.4169 12.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1778 7.5729 12.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 8.5264 13.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3739 9.3607 13.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3400 8.3606 16.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2141 11.0860 17.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6028 10.0168 18.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9056 14.0498 18.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3682 11.0103 18.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0629 10.9772 19.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9803 9.9367 18.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7335 12.5981 16.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5414 10.8235 16.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9640 11.8461 13.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9964 11.6110 13.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1159 11.1645 7.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2832 11.3067 9.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3434 12.3172 7.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4381 11.2073 9.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7075 12.0425 6.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5398 10.1175 8.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 10.1922 7.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8676 10.3612 4.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 7.7409 5.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 6.3499 7.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0278 8.1136 11.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6548 8.7305 12.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1191 9.3229 12.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 74 1 0 0 0 0 1 75 1 0 0 0 0 1 76 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 4 5 1 0 0 0 0 4 77 1 0 0 0 0 4 78 1 0 0 0 0 5 6 1 0 0 0 0 5 79 1 0 0 0 0 5 80 1 0 0 0 0 6 7 1 0 0 0 0 6 81 1 0 0 0 0 6 82 1 0 0 0 0 7 8 1 0 0 0 0 7 83 1 0 0 0 0 7 84 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 85 1 0 0 0 0 11 12 2 0 0 0 0 11 86 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 87 1 0 0 0 0 13 88 1 0 0 0 0 13 89 1 0 0 0 0 14 15 1 0 0 0 0 14 66 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 69 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 90 1 0 0 0 0 19 91 1 0 0 0 0 20 21 2 0 0 0 0 20 92 1 0 0 0 0 21 22 1 0 0 0 0 21 93 1 0 0 0 0 22 23 1 0 0 0 0 22 94 1 0 0 0 0 22 95 1 0 0 0 0 23 24 1 0 0 0 0 23 96 1 0 0 0 0 23 97 1 0 0 0 0 24 25 2 0 0 0 0 24 98 1 0 0 0 0 25 26 1 0 0 0 0 25 99 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 28100 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 31101 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34102 1 0 0 0 0 34103 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 37104 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 40105 1 0 0 0 0 40106 1 0 0 0 0 40107 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 73 1 0 0 0 0 43 44 1 0 0 0 0 43108 1 0 0 0 0 43109 1 0 0 0 0 44 45 2 0 0 0 0 44110 1 0 0 0 0 45 46 1 0 0 0 0 45111 1 0 0 0 0 46 47 1 0 0 0 0 46 70 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 55 1 0 0 0 0 49 51 1 0 0 0 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9 10 1 0 0 0 0 9 60 1 0 0 0 0 9 61 1 0 0 0 0 10 11 1 0 0 0 0 10 62 1 0 0 0 0 10 63 1 0 0 0 0 11 12 1 0 0 0 0 11 64 1 0 0 0 0 11 65 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 13 68 1 0 0 0 0 14 69 1 0 0 0 0 14 70 1 0 0 0 0 14 71 1 0 0 0 0 15 16 1 0 0 0 0 15 72 1 0 0 0 0 15 73 1 0 0 0 0 16 17 1 0 0 0 0 16 74 1 0 0 0 0 16 75 1 0 0 0 0 17 18 1 0 0 0 0 17 76 1 0 0 0 0 17 77 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 2 0 0 0 0 19101 1 0 0 0 0 19102 1 0 0 0 0 19103 1 0 0 0 0 19104 1 0 0 0 0 19105 1 0 0 0 0 19106 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 25 26 1 0 0 0 0 25 80 1 0 0 0 0 25 81 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 32 82 1 0 0 0 0 33 34 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 34 35 1 0 0 0 0 34 42 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 39 87 1 0 0 0 0 40 41 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 41 42 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 43 92 1 0 0 0 0 43 93 1 0 0 0 0 43 94 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 95 1 0 0 0 0 46 96 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 49 97 1 0 0 0 0 50 51 1 0 0 0 0 51 98 1 0 0 0 0 51 99 1 0 0 0 0 51100 1 0 0 0 0 M END $$$$ 93_n OpenBabel05251116213D 23 23 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0836 0.0000 2.2766 Hg 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 0.0000 3.1032 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4843 1.8088 3.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 2.5294 3.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8175 3.9760 3.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5876 4.7944 3.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3814 4.1170 2.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3282 2.5780 2.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0450 1.8574 2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 2.6173 1.8592 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 0.5141 2.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 -0.0000 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -0.8728 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 0.8728 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 -0.8728 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 0.8728 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6213 1.9613 3.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7082 4.4762 3.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 5.8627 3.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5276 4.6851 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 2.0282 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 23 1 0 0 0 0 M END $$$$ 9_n OpenBabel05251116213D 28 30 0 0 0 0 0 0 0 0999 V2000 0.8690 0.7110 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 1.2139 1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 0.3474 2.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 0.8237 3.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 -0.0375 4.6818 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 0.4904 5.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6623 -0.2412 6.7809 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.2022 8.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 -0.2868 8.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 1.2381 8.4762 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5541 2.1605 7.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 3.2088 8.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 1.7853 6.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 2.6967 5.2603 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1343 2.2142 3.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 3.0588 2.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 2.5474 1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 3.3873 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2105 0.7519 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 -0.3256 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0668 1.3136 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6449 -0.7228 2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1868 -1.0218 6.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 1.5355 9.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 4.1246 3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9878 4.2269 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 3.7618 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 2.7836 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 17 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 M END $$$$ 94_n OpenBabel05251116213D 33 32 0 0 0 0 0 0 0 0999 V2000 -0.0396 0.0585 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 0.8460 1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 1.0509 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 0.0726 2.5135 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 0.5253 3.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 1.8501 4.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 2.0275 5.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 3.3271 6.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0395 3.4106 7.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4848 2.4953 8.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 3.5251 8.4123 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9099 4.5682 8.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 4.9634 9.6505 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 5.0869 7.8484 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 2.1509 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 3.2350 1.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 2.2657 0.6782 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0221 -0.1631 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4921 -0.8891 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5134 0.6413 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8861 0.0478 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3412 0.5619 4.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 -0.2715 4.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 1.8801 3.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 2.6994 3.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 2.0071 6.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8663 1.1745 6.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 3.3725 5.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 4.1999 5.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7415 3.6648 9.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 4.3939 8.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 5.6476 9.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 3.9440 1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 32 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 33 1 0 0 0 0 M END $$$$ 95_n OpenBabel05251116213D 47 49 0 0 0 0 0 0 0 0999 V2000 0.0230 0.0540 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 0.3603 1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 0.4251 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 -0.7265 2.2104 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7015 1.7111 1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 2.3769 0.8443 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 2.1196 3.1005 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 3.3866 3.4907 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 4.5990 3.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 3.0177 3.0902 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 3.4584 5.1235 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 4.4279 5.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 4.9655 7.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 5.3506 7.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3332 6.0508 7.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1118 6.4418 8.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2032 7.0571 8.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8677 5.1137 9.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 4.8136 9.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 5.2268 10.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6602 4.0727 8.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 3.4832 8.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5725 3.2029 8.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 7.3291 9.0687 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 7.5984 10.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1130 8.6883 10.5656 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3612 9.1514 9.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0168 10.3008 8.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5524 11.2894 9.6284 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0945 10.4907 7.4724 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5263 9.5721 6.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8417 8.4656 7.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 8.3062 8.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 -0.0077 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 -0.8912 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5488 0.8475 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 -0.5266 3.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -0.7837 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 1.6600 3.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 4.0372 5.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6651 5.3061 4.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 4.4933 9.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8847 2.5519 9.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9898 6.9932 11.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6905 12.1511 9.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0762 11.3579 10.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6296 9.7560 5.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 43 1 0 0 0 0 24 33 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 27 33 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 47 1 0 0 0 0 32 33 2 0 0 0 0 M END $$$$ 96_n OpenBabel05251116213D 13 12 0 0 0 0 0 0 0 0999 V2000 -0.1021 0.2930 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5017 0.2385 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 -0.6918 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 0.2354 2.3359 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4462 1.3882 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3731 1.7286 3.1625 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 1.9516 1.1238 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9905 0.2909 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 -0.5814 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 1.1939 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0053 1.2049 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 -0.0568 3.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0705 2.4099 3.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 13 1 0 0 0 0 M END $$$$ 97_n OpenBabel05251116213D 13 12 0 0 0 0 0 0 0 0999 V2000 -0.1021 0.2930 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5017 0.2385 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 -0.6918 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 0.2354 2.3359 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4462 1.3882 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3731 1.7286 3.1625 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 1.9516 1.1238 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9905 0.2909 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 -0.5814 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 1.1939 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0053 1.2049 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 -0.0568 3.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0705 2.4099 3.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 13 1 0 0 0 0 M END $$$$ 98_n OpenBabel05251116213D 19 19 0 0 0 0 0 0 0 0999 V2000 0.0256 0.1569 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 0.4078 1.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 0.5543 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 -0.8024 2.1581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 1.6038 2.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 1.8793 3.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5557 2.9771 3.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1994 3.8397 3.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 3.5962 1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 2.4893 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 -0.0331 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 -0.7389 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4486 0.9987 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 -0.6249 3.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3211 1.2423 4.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6062 3.1651 4.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 4.6985 3.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6163 4.2700 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 2.3418 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 14 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ 99_n OpenBabel05251116213D 30 31 0 0 0 0 0 0 0 0999 V2000 0.3811 -0.3305 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1158 0.2193 1.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 0.3829 2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 -0.8490 2.5498 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 1.4753 2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 1.7535 3.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 2.8530 3.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 3.7128 3.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 3.4536 1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7179 4.4920 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1452 5.4229 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0582 4.7553 1.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7998 4.1489 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 3.0797 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1944 2.2807 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 2.3702 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 3.0878 5.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4188 4.2058 5.6858 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 2.3727 6.2555 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 -0.5526 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 -1.2804 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 0.3452 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -1.0782 3.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 1.0982 4.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 5.5847 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 5.0635 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 3.8547 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 2.9454 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5534 1.5516 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 4.2156 6.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 23 1 0 0 0 0 5 16 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 9 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 30 1 0 0 0 0 M END $$$$