ZINC00020694 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 10.7960 0.7246 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4658 0.2502 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4992 -0.7284 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8630 -1.2330 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 -0.7626 -1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1598 0.2200 -1.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8094 -2.3002 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4381 -1.6430 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1699 -2.9275 -0.0854 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 -2.0285 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8947 -2.0197 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 -1.2593 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 -1.2123 2.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 -0.4952 2.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 0.1863 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 0.1530 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 -0.5708 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 -0.6216 -1.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 -1.8973 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 -1.3199 -1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 -1.3396 -2.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 1.0955 1.0120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 -2.6970 2.1981 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5507 1.4896 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9630 0.6444 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2413 -1.0991 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7032 -1.1600 -2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4175 0.5908 -2.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0308 -2.9090 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8032 -2.9314 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2169 -1.0342 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4444 -1.0117 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1026 -1.7400 3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 -0.4585 3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 0.6863 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 -3.0984 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 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 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 27 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 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 10 20 2 0 0 0 0 10 11 1 0 0 0 0 11 23 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 23 36 1 0 0 0 0 M END > ZINC00020694 $$$$ ZINC00020694 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 10.7960 0.7246 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4658 0.2502 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4992 -0.7284 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8630 -1.2330 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 -0.7626 -1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1598 0.2200 -1.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8094 -2.3002 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4381 -1.6430 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1699 -2.9275 -0.0854 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 -2.0285 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8947 -2.0197 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 -1.2593 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 -1.2123 2.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 -0.4952 2.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 0.1863 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 0.1530 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 -0.5708 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 -0.6216 -1.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 -1.8973 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 -1.3199 -1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 -1.3396 -2.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 1.0955 1.0120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 -2.6970 2.1981 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5507 1.4896 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9630 0.6444 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2413 -1.0991 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7032 -1.1600 -2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4175 0.5908 -2.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0308 -2.9090 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8032 -2.9314 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2169 -1.0342 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4444 -1.0117 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1026 -1.7400 3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 -0.4585 3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 0.6863 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 -3.0984 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 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 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 27 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 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 10 20 2 0 0 0 0 10 11 1 0 0 0 0 11 23 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 23 36 1 0 0 0 0 M END > ZINC00020694 $$$$ ZINC00033676 -OEChem-08230709443D 35 38 0 0 0 0 0 0 0999 V2000 3.6056 4.8158 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 3.5148 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 2.3356 -0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 1.3972 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 0.0002 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 -0.6864 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3881 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 2.0955 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 3.4078 0.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3051 2.1148 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4233 1.7838 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 2.7360 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9147 3.6028 0.4602 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 3.2377 0.7389 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 4.3885 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7901 2.7573 -0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1958 1.7761 -1.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4796 1.7967 -2.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3611 2.7971 -1.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9658 3.7782 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6827 3.7652 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2935 4.7293 0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9869 0.5690 -3.4793 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 5.1244 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 4.6829 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 5.5812 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3352 -0.5418 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 -1.7664 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 0.9406 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5088 0.9973 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3621 2.8106 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6576 4.5560 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9010 5.5067 -0.1217 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 10 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 2 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 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 31 1 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 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 32 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 23 35 1 0 0 0 0 M END > ZINC00033676 $$$$ ZINC00046269 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 -1.3477 15.7301 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3595 14.2269 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 13.6189 0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 12.2416 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3808 11.4671 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 12.0810 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 13.4586 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 10.0720 0.0634 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5092 9.4334 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8810 10.3334 0.9514 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 8.0862 0.4764 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 7.3497 0.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 6.0506 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 5.2779 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 3.8165 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 3.1066 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 1.7436 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 1.0461 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 1.7050 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 3.1103 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 3.8250 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 5.1843 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 5.9232 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 7.2800 -0.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 16.1183 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 16.0200 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 16.1391 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3263 14.2218 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 11.7674 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4024 11.4817 -1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 13.9365 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 9.5642 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3515 7.6266 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 5.5388 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3306 3.6359 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3059 1.1971 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2994 -0.0339 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 1.1508 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 3.2876 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8852 5.7059 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6478 7.6724 -1.6016 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 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 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 23 2 0 0 0 0 14 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 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 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 19 38 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC00046269 $$$$ ZINC00068397 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 -13.7147 -0.0749 1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2620 0.6876 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8732 2.0902 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7244 -0.0613 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7589 0.7947 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9866 -0.3533 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6100 -0.2622 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9967 0.9915 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7815 2.1455 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1571 2.0405 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5221 1.0965 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5993 0.1426 0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3663 0.4082 0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9182 1.6576 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4722 2.5468 0.0450 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 2.1380 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 1.2761 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 0.0766 0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 1.7832 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 1.8080 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 3.1650 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6291 3.4718 0.0268 S 0 0 0 0 0 0 0 0 0 0 0 0 -13.3853 0.4586 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8019 -0.1523 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2792 -1.0741 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5508 2.6334 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9605 2.0127 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5439 2.6237 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2890 -1.0605 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8116 -0.1387 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4019 0.4819 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4625 -1.3228 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0084 -1.1591 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3130 3.1185 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7656 2.9328 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 3.0940 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 1.3114 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8871 3.8793 0.0044 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 5 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 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 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 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 36 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 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 M END > ZINC00068397 $$$$ ZINC00069423 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 -2.1099 0.8883 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9938 1.6912 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 1.0454 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 1.7783 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 3.1585 1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 3.8104 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 3.0712 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 5.2078 0.5351 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1282 5.9283 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 7.2552 0.4774 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 7.9445 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3854 7.3048 0.1784 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 5.9837 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 5.2944 0.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9113 5.1530 -0.1337 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2122 9.3238 0.4366 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4115 10.0429 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5478 9.5074 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 10.2179 1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7846 11.4656 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 12.0041 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 11.2966 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7153 13.3646 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 0.7031 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 1.4437 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7173 -0.0625 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 -0.0339 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 1.2709 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 3.7304 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 3.5751 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 5.6712 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3654 9.7936 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5063 8.5349 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6169 9.8005 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7108 12.0209 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 11.7175 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 14.1285 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7192 13.5377 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 13.4116 -1.6355 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 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 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 32 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC00069423 $$$$ ZINC00075658 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 -7.7096 2.8055 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3281 3.3848 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0827 4.6967 0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8177 5.2305 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 4.4481 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0426 3.1325 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3085 2.6031 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 4.9855 0.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 4.1811 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 4.6606 0.0562 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 3.8838 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 2.6286 0.6343 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 2.1540 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 2.9233 0.7197 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 0.5160 1.4278 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 4.3787 -0.0433 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2701 3.6000 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2603 2.7193 1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3736 1.9475 1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 2.0590 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 2.9390 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 3.7096 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7166 1.2194 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2845 2.9730 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6344 1.7349 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2092 3.2895 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8812 5.3047 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6266 6.2551 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2479 2.5230 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5035 1.5788 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 5.9232 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 5.2664 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 2.6352 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 1.2592 2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3992 3.0240 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4169 4.3964 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3693 1.7570 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 0.2789 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 1.0149 0.1580 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 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 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 32 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC00075658 $$$$ ZINC00100297 -OEChem-08230709443D 40 43 0 1 0 0 0 0 0999 V2000 0.2232 -2.7108 2.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1173 -2.0227 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 -2.4915 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 -1.8652 -1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 -0.7617 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -0.2904 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -0.9246 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 0.9056 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 -0.0881 -2.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 -0.8207 -3.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 0.4765 -4.9219 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 1.8527 -3.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 1.2375 -2.6431 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1227 3.2071 -4.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 3.6744 -5.4730 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8105 2.9444 -6.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 5.0071 -5.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 5.4271 -5.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5762 6.7515 -5.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 7.6557 -5.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 7.2459 -6.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 5.9124 -6.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 5.1823 -6.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1578 5.6773 -6.9201 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 3.8908 -6.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 -3.4973 2.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 -3.1478 2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 -1.9850 3.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4947 -3.3491 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 -2.2318 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -0.5630 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1338 1.8190 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1637 0.8939 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 0.8688 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 -1.8894 -3.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 3.8459 -3.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 4.7241 -4.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 7.0797 -4.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 8.6871 -5.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 7.9546 -6.6830 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 7 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 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 35 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 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 17 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 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 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 M END > ZINC00100297 $$$$ ZINC00106914 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 -3.7937 2.9982 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8668 2.0474 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0421 1.3743 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1101 0.5021 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0023 0.3006 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 0.9746 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7526 1.8473 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5611 2.5271 0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 1.9705 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 2.6634 0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 2.1266 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9711 0.8976 -0.8224 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 0.2104 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 0.7420 -0.6215 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9018 -1.3926 -1.6394 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 2.8434 -0.1543 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3385 2.2340 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 0.8749 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 0.2751 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7784 1.0282 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6185 2.3823 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4018 2.9874 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2285 4.4634 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0775 3.9982 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 2.6655 2.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7757 3.0186 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9091 1.5297 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0304 -0.0227 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0587 -0.3814 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9627 0.8205 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 3.3894 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 3.7695 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 0.2872 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8497 -0.7824 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7308 0.5576 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4458 2.9676 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 5.0170 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8853 4.7741 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 4.6668 -1.4084 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 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 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 31 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 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 32 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC00106914 $$$$ ZINC00113516 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 3.3211 10.4067 -1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 9.1800 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 8.0091 -0.8586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5973 6.8248 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 6.7937 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 5.5943 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 4.4105 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 4.4425 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 5.6506 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 3.2913 -0.2993 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 3.1203 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4646 2.8645 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 1.5617 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 1.0203 -0.3237 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 1.8870 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 2.0075 -0.8023 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 3.8373 1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2142 4.5010 2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7546 5.4092 3.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1174 5.6529 3.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9438 4.9920 2.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 4.0862 1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7920 6.7917 4.6674 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9932 10.5034 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 10.2909 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7009 11.2998 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 9.0833 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8421 9.2958 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 7.7109 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5267 5.5730 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 5.6785 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5524 2.8531 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6085 1.0531 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 4.3079 2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 5.9273 4.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0064 5.1852 2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 3.5707 1.0608 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 33 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 16 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 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 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 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > ZINC00113516 $$$$ ZINC00119348 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 2.3965 4.4088 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 3.7321 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 4.2590 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 3.6002 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3152 2.4974 -1.2613 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2012 2.0212 -1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 2.6265 -1.6317 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 0.7861 -2.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 0.1304 -2.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 -1.0169 -3.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3821 -1.5258 -4.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8293 -0.8873 -3.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 0.2692 -3.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 0.8974 -3.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 4.0930 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6440 3.3628 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8623 4.0244 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0344 3.3007 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9970 1.9183 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7854 1.2556 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 1.9746 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7432 -0.4798 -0.1672 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 5.1363 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 4.9171 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 3.6625 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 5.1600 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 0.5221 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4767 -1.5223 -3.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4312 -2.4267 -4.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 -1.2896 -4.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5798 0.5940 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 4.9444 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8928 5.1040 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9815 3.8149 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9151 1.3548 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 1.4574 0.0000 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 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 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 14 31 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 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 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 20 22 1 0 0 0 0 21 36 1 0 0 0 0 M END > ZINC00119348 $$$$ ZINC00123693 -OEChem-08230709443D 35 37 0 0 0 0 0 0 0999 V2000 -0.2196 6.2326 -1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 5.3293 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 3.9655 -1.3996 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5467 3.0385 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7142 3.3600 -1.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 1.6250 -0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 0.5370 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 -0.5335 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -0.0577 -0.6627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 1.1320 -0.8757 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -1.9316 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 -2.9046 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 -4.3384 0.0629 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3285 -3.5088 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9482 -2.2645 -0.3446 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 -4.0349 -0.0635 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7929 -5.4177 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 -6.2839 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 -7.6492 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1568 -8.1548 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0689 -7.2960 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8933 -5.9285 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0425 -4.8506 1.4398 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 5.8852 -2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7955 6.1999 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 7.2564 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 5.6768 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 5.3621 -2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1570 0.5499 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 -2.8270 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3778 -3.4439 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0254 -5.8902 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 -8.3230 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 -9.2229 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9214 -7.6941 1.3385 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 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 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 11 1 0 0 0 0 9 10 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 12 30 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 17 1 0 0 0 0 16 31 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 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 M END > ZINC00123693 $$$$ ZINC00126731 -OEChem-08230709443D 36 39 0 0 0 0 0 0 0999 V2000 13.5718 5.9214 -2.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7221 6.5621 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7405 6.4535 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6009 5.7001 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4555 5.0536 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4388 5.1703 -2.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6056 5.5882 0.6898 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2985 5.3072 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7567 5.2105 -0.8893 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5346 4.9437 -1.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7199 4.7444 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8581 4.9773 1.3289 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2484 4.4195 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0268 2.6233 -0.0478 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 2.5318 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 1.3745 -0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 0.4443 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 1.7299 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 1.0107 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1911 1.6774 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 3.0636 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 3.7939 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 3.1340 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 3.5636 -0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3412 6.0077 -2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6083 7.1476 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8588 6.9535 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5729 4.4634 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3250 4.6707 -3.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8283 5.7069 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7723 4.8573 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7935 4.8285 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 -0.0690 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1137 1.1161 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1795 3.5741 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 4.8731 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 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 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 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 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 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 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 24 2 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 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 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 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC00126731 $$$$ ZINC00132524 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 3.4195 -5.5253 -1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9047 -4.1317 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 -3.9300 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 -2.6562 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 -1.5713 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 -1.7814 -1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 -3.0592 -1.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -0.2007 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 0.1253 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 1.8409 -0.3093 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 2.0824 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 0.8223 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 0.7366 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2846 1.8076 0.9726 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6549 2.9590 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3896 3.0994 0.7739 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 -0.4525 0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 -0.4953 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 -1.6434 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6806 -1.6867 1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4730 -0.5801 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9048 0.5691 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5496 0.6122 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8076 -0.6217 1.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 -5.9788 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 -5.4795 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 -6.1256 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -4.7712 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 -2.5000 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -0.9453 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 -3.2227 -2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5981 -0.5042 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1874 3.8039 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 -1.2562 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 -2.5036 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1237 -2.5810 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5224 1.4304 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1075 1.5068 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0455 -0.3305 2.2744 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 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 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC00132524 $$$$ ZINC00148653 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 -5.4202 6.3194 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 6.8338 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6804 7.7947 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 8.2699 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4092 7.7793 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 6.8143 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 6.3436 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 8.2860 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 9.5911 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0207 9.6919 0.2655 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 7.9959 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 7.3864 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 5.9965 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 5.3777 1.1864 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3509 6.0116 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4341 7.3027 0.9568 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 5.2961 0.8818 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 3.9081 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 3.1530 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 1.7815 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 1.1563 1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 1.9044 1.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2017 3.2818 1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2453 1.2875 2.4415 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9879 6.9346 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4101 5.2873 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8852 6.3641 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4391 8.1740 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1344 9.0206 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 6.4339 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3006 5.5937 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4327 10.3828 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 5.4612 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 5.7687 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 3.6391 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 1.1964 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 0.0835 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 3.8661 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 1.2012 3.3995 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 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 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC00148653 $$$$ ZINC00172354 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 11.4792 7.2233 -2.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2146 5.8511 -1.8505 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9576 5.3965 -2.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6326 4.0747 -1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3556 3.6130 -2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3982 4.4712 -2.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7247 5.7915 -2.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0001 6.2546 -2.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1408 4.0166 -2.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3780 3.7129 -1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 3.9486 -0.6648 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 3.1477 -1.9624 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3238 2.9359 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 2.4667 -1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 2.4075 0.6705 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9585 2.9927 1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7362 3.1919 0.3681 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 3.2201 2.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 4.6289 3.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7953 5.6548 3.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 6.9116 3.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 6.6672 3.9795 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 4.9080 3.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3074 7.4039 -3.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8164 7.8576 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5158 7.4550 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3781 3.4064 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1024 2.5840 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9805 6.4585 -3.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 7.2839 -2.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8778 2.8872 -2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 2.2035 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 3.0702 3.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 2.5157 3.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7984 5.4587 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9978 7.8233 3.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 4.2395 3.8356 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 10 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 31 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 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 33 1 0 0 0 0 18 34 1 0 0 0 0 19 23 2 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 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC00172354 $$$$ ZINC00172772 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 -2.1987 4.1827 1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 3.4520 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 2.0698 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 1.3960 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 2.1161 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9864 3.5007 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 4.1656 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 5.6723 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 1.4610 -1.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -0.6943 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 -0.1035 0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1223 -2.1551 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 -2.9790 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 -4.2896 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3747 -4.2188 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 -2.9287 0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5504 -5.3694 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 -6.6675 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -7.7381 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 -7.5274 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 -6.2422 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 -5.1636 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -8.8799 0.4645 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 4.3636 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 3.5781 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 5.1348 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8557 1.5149 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 4.0614 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 6.0403 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 6.0149 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 6.0514 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8725 1.2754 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 -0.4772 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 -2.6720 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 -5.1882 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0144 -6.8328 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 -8.7428 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 -6.0844 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -4.1618 0.1777 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 10 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 29 1 0 0 0 0 7 8 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 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 2 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 18 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 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > ZINC00172772 $$$$ ZINC00176223 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 6.2205 3.5394 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9053 4.2750 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8889 5.4872 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6391 3.5208 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 4.2028 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 3.4968 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 2.1009 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 1.4189 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6575 2.1228 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3436 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 1.9368 0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 -0.7129 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 -0.2578 0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4964 -1.0729 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8714 -0.6970 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8599 -1.6150 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5779 -2.9948 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6001 -3.9540 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2839 -5.2794 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9555 -5.6961 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9372 -4.7917 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2230 -3.4178 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 -2.4501 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 -2.4821 -0.0048 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 3.3812 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9769 4.1363 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1080 2.5829 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 5.2827 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 4.0234 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 0.3390 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5996 1.5950 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -0.4776 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1289 0.3519 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8882 -1.2852 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6345 -3.6436 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0737 -6.0160 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7293 -6.7521 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 -5.1311 0.0007 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 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 29 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 32 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 33 1 0 0 0 0 13 25 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 24 2 0 0 0 0 15 16 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 35 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 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC00176223 $$$$ ZINC00178249 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 -0.7345 1.9962 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 -0.6919 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8825 -2.0871 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 -2.7878 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 -2.0730 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9482 -0.6887 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 0.0077 1.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0843 -4.1352 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 -4.8764 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 -4.3297 -1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8435 -2.8627 -1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6899 -2.3163 -2.2522 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 -5.1939 -2.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5463 -6.5584 -2.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 -7.0510 -3.3059 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4262 -5.4073 -3.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5945 -4.6555 -3.0306 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5264 -4.9965 -4.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8023 -3.6427 -4.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8265 -3.2660 -5.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5869 -4.2272 -6.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3218 -5.5711 -6.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2968 -5.9611 -5.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7571 1.6189 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2073 1.6351 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 3.0861 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.8801 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 1.8639 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -0.1579 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 -2.5953 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 0.1979 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 -5.9522 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 -7.1675 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2128 -2.8915 -4.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0383 -2.2185 -5.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3906 -3.9272 -6.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9189 -6.3166 -6.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 -7.0105 -5.1332 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 34 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 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 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 > ZINC00178249 $$$$ ZINC00185821 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 12.2614 -5.0047 -5.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9191 -4.3836 -5.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8922 -4.5017 -6.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6609 -3.9336 -5.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4546 -3.2432 -4.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4898 -3.1220 -3.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7170 -3.6973 -4.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2092 -2.6664 -4.5113 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7442 -2.5996 -3.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6109 -1.9598 -2.9436 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1692 -1.8938 -1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8576 -2.4765 -0.7136 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9830 -3.1167 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4278 -3.1802 -2.2294 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8780 -3.8754 0.2945 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9950 -1.2266 -1.4086 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 -1.1595 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 -0.3809 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0082 -1.0362 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1748 -0.3219 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 1.0476 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 1.7028 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 0.9886 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8903 -4.2841 -6.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7387 -5.2909 -4.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1261 -5.8885 -6.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0533 -5.0383 -7.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8591 -4.0265 -6.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3340 -2.5819 -2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5210 -3.6072 -3.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 -2.3133 -5.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 -0.8021 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 -0.6635 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 -2.1687 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 -2.1061 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 -0.8338 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 1.6063 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 2.7728 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 1.5006 0.3133 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 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 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 32 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 23 2 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 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC00185821 $$$$ ZINC00193290 -OEChem-08230709443D 42 44 0 1 0 0 0 0 0999 V2000 3.2341 -0.8493 -5.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 0.5432 -5.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 0.8723 -4.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 2.2056 -4.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 2.5375 -3.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 1.5422 -2.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 0.2126 -2.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 -0.1245 -3.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 1.9071 -1.3072 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2894 2.9918 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 1.3309 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 1.6369 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 1.7614 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 1.6180 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 1.7357 -0.4041 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6211 1.3183 -1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.7907 2.3833 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 0.7407 2.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -0.4993 2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 -1.5341 2.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 -1.3387 4.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 -0.1072 4.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 0.9358 4.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 2.1475 4.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 -3.0833 2.1598 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 -1.3194 -5.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2699 -1.3182 -6.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8814 -0.9724 -6.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 2.9834 -4.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0473 3.5753 -3.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -0.5630 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -1.1632 -4.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 0.2510 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 1.7790 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4874 1.9771 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0427 1.7277 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5469 0.2394 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 2.6281 2.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 -0.6552 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -2.1506 4.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 0.0417 5.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 2.2472 5.4149 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 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 16 1 0 0 0 0 9 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 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 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 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 24 42 1 0 0 0 0 M END > ZINC00193290 $$$$ ZINC00203388 -OEChem-08230709443D 35 37 0 0 0 0 0 0 0999 V2000 -9.1839 6.2125 3.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9872 5.8098 2.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0587 5.8397 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9659 5.4711 0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7891 5.0688 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7244 5.0355 2.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8214 5.4112 3.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6108 4.6713 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 4.2572 1.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 4.0177 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 4.2784 -1.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 4.6508 -0.6839 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 3.5331 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 2.0683 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3848 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 2.0929 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 1.4147 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3967 0.0312 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.6769 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -0.8938 -0.0397 Br 0 0 0 0 0 0 0 0 0 0 0 0 -9.8026 5.3364 3.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8482 6.6373 4.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7665 6.9550 3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9713 6.1518 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0230 5.4942 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8162 4.7198 3.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7708 5.3900 4.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 3.8980 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 3.9077 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 1.5728 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 3.1728 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3105 1.9647 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 -1.7567 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -0.5573 0.0083 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 2 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 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 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 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 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 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > ZINC00203388 $$$$ ZINC00207208 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 7.2407 -2.6283 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 -1.7966 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8362 -0.9977 1.5733 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 -1.9433 -0.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 -1.1009 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 0.2087 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 1.0659 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7991 0.6159 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 -0.6982 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 -1.5520 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 1.5352 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 1.0992 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5454 2.5801 0.3548 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 3.6210 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 2.7870 -0.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3452 4.9495 -0.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 5.6191 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 6.9536 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8421 7.6153 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 6.9530 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9476 5.6205 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7324 4.9540 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0866 4.9708 -1.4231 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7600 -2.4296 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8906 -2.3717 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9795 -3.6851 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0359 0.5567 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1126 2.0847 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7395 -1.0485 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 -2.5715 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 0.1272 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 5.4142 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 7.4734 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 8.6523 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9459 7.4734 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 3.9183 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2939 5.0295 -2.3658 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 2 0 0 0 0 2 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 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 30 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 12 31 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 17 1 0 0 0 0 16 32 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC00207208 $$$$ ZINC00208822 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 -0.5112 0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 -1.7634 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 -2.2263 -0.4827 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1588 -3.4307 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -4.1735 -1.4768 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -3.7119 -1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6692 -2.5110 -0.9974 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3475 -4.6842 -2.1375 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 -3.9138 -0.9691 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7277 -5.1743 -1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8812 -5.8117 -1.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9623 -7.0240 -2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8289 -7.6304 -2.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6110 -6.3688 -2.2033 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2702 -7.7184 -2.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3512 -8.9933 -2.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5699 -9.6373 -2.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7116 -9.0149 -2.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6380 -7.7474 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4238 -7.0964 -1.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 1.9031 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -1.6008 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 -0.1336 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -0.1594 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0874 0.0333 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1713 -3.3719 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 -8.6030 -3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4613 -9.4782 -3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6332 -10.6270 -3.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6640 -9.5206 -2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5326 -7.2663 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3675 -6.1070 -1.2680 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 27 1 0 0 0 0 3 28 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 5 10 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 12 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 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 17 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 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 33 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 34 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 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC00208822 $$$$ ZINC00231451 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 -3.9643 4.8998 3.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0827 5.5753 2.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2489 5.8077 1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 5.3621 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 4.6782 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0084 4.4532 2.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 4.3488 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0046 4.8317 -1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1664 5.4357 -0.6348 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8073 5.8561 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 3.6131 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 2.1052 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3901 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 -0.6510 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 -1.9769 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 -2.3022 -0.0039 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1262 -0.6819 0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1887 -2.8657 -0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 -4.2578 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8867 -5.1816 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0690 -4.8128 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 -3.6802 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 -2.6232 1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8494 4.7255 4.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8302 5.9217 3.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1226 6.3338 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 3.9282 2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 4.7532 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 3.8794 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 3.8890 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 1.8390 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8591 1.8293 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 1.8865 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3187 -4.4951 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9266 -4.3876 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 -5.0777 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 -6.2143 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 -5.5214 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0454 -3.4888 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 -1.6452 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 -2.6412 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 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 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 10 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 13 34 1 0 0 0 0 14 18 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 19 1 0 0 0 0 17 18 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 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 21 38 1 0 0 0 0 22 23 2 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 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > ZINC00231451 $$$$ ZINC00236408 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 -1.7788 -5.2533 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5755 -4.7873 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 -3.3120 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -2.4044 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0963 -1.0406 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 -0.5953 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4564 -1.5130 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1812 -2.8698 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2003 -3.7686 0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 0.7341 -0.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -0.0627 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 -0.1467 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9524 0.9348 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 1.6797 0.4317 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 2.5379 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 1.0354 0.7350 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 -1.1409 -1.6556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -1.0899 -2.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 0.0090 -3.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 0.0612 -4.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -0.9865 -5.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 -2.0856 -5.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 -2.1392 -3.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -0.9216 -6.9972 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 -5.0663 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 -6.3203 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1038 -4.7052 2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 -5.3354 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 -4.9743 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -2.7514 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4796 -1.1725 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5301 -3.9774 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 1.0712 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 1.1643 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 0.8248 -2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.9183 -4.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -2.9019 -5.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7063 -2.9970 -3.4914 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 2 28 1 0 0 0 0 2 29 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 30 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 10 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 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 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC00236408 $$$$ ZINC00236408 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 -1.7788 -5.2533 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5755 -4.7873 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 -3.3120 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -2.4044 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0963 -1.0406 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 -0.5953 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4564 -1.5130 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1812 -2.8698 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2003 -3.7686 0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 0.7341 -0.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -0.0627 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 -0.1467 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9497 0.9378 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 1.6846 0.4247 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 1.3581 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 1.0383 0.7308 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 -1.1409 -1.6556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -1.0899 -2.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 0.0090 -3.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 0.0612 -4.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -0.9865 -5.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 -2.0856 -5.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 -2.1392 -3.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -0.9216 -6.9972 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 -5.0663 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 -6.3203 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1038 -4.7052 2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 -5.3354 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 -4.9743 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -2.7514 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4796 -1.1725 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5301 -3.9774 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 1.0712 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9084 1.1683 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 0.8248 -2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.9183 -4.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -2.9019 -5.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7063 -2.9970 -3.4914 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 2 28 1 0 0 0 0 2 29 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 30 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 10 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 34 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 17 18 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 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC00236408 $$$$ ZINC00246664 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 -1.4286 -0.6595 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 0.1038 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 1.5065 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 2.1929 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 1.5366 0.4712 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 0.1669 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0267 -0.5629 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 -0.2104 0.1735 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2589 0.8654 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 1.9752 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9477 3.3798 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 4.3936 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 5.8120 0.1543 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6374 4.9217 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2076 3.6730 0.6162 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8998 5.4127 0.9156 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1805 6.7702 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0726 7.4131 1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3497 8.7547 1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7415 9.4613 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8502 8.8247 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5729 7.4771 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2535 9.5208 -1.4623 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 0.8583 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8983 -0.7869 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 -1.6376 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -0.1059 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 2.0381 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 3.2711 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 -1.6412 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0407 4.3493 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5884 4.8140 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5491 6.8632 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0432 9.2526 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9606 10.5102 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8830 6.9790 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7472 9.5136 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9487 0.9133 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 1.7168 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1742 -0.0604 0.2815 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 10 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 7 30 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 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 12 31 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 17 1 0 0 0 0 16 32 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC00246664 $$$$ ZINC00270577 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 8.3086 10.4828 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0156 9.7087 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8848 10.2474 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6983 9.5406 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 8.2874 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7779 7.7517 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9628 8.4610 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 7.5691 0.4154 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4623 6.1897 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 5.5012 0.4574 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 4.1743 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 3.5395 0.2065 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 4.2280 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6137 5.5492 0.1579 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1381 3.3964 -0.1547 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 3.4548 0.5149 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 2.0551 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 1.4038 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 0.0237 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 -0.7118 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 -0.0619 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1878 1.3181 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 -2.0707 0.6544 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 -2.7644 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3652 11.1064 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1481 9.7877 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3477 11.1141 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9294 11.2221 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 9.9618 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7360 6.7795 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8479 8.0429 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 8.0395 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 3.9187 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 1.9764 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1597 -0.4830 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 -0.6353 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6447 1.8240 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6909 -2.4834 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 -2.4998 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 -3.8392 0.1520 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 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 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 33 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 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 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 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC00270577 $$$$ ZINC00284795 -OEChem-08230709443D 34 36 0 0 0 0 0 0 0999 V2000 -3.0456 3.7723 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4437 2.4428 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 1.4304 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1527 1.7378 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 3.0836 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 4.0972 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 3.0670 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 1.7576 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 0.9656 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 -0.0043 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 4.2358 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 5.4326 0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 6.4005 0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 7.6141 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 7.7068 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 8.7264 0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 9.9867 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 11.0107 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 12.2516 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 12.4780 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3887 11.4608 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2033 10.2165 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 14.0406 -0.3636 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7888 4.5559 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4960 2.1997 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 0.3991 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 5.1326 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 1.4017 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 4.0972 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 8.6538 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 10.8357 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 13.0472 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3445 11.6400 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 9.4227 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 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 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 11 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 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 13 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 17 1 0 0 0 0 16 30 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 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 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 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > ZINC00284795 $$$$ ZINC00290763 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 -5.8791 2.9539 -1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8011 3.8877 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2738 4.4806 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 3.1111 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 3.4756 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 2.7665 -1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 1.6859 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 1.3186 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5187 2.0357 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 1.6254 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 0.9331 0.1354 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4979 1.5709 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5284 2.9007 0.1234 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4007 3.5872 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 2.9547 0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 5.3216 -0.0193 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6747 0.8555 0.2560 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9586 1.5598 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 0.5565 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7212 -0.0059 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6913 -0.8800 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5841 -0.7995 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6099 0.0764 1.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0634 2.1492 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7994 3.5156 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5424 2.5315 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 4.6924 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5058 5.1459 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1941 5.0424 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4580 3.6759 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3846 4.3159 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 3.0521 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3496 0.4761 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4226 1.7538 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0433 0.0027 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6519 -0.1136 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 2.1532 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9844 2.2161 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5315 0.1751 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3851 -1.4946 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1833 -1.3431 1.9490 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 2 4 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 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 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 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 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 M END > ZINC00290763 $$$$ ZINC00299337 -OEChem-08230709443D 39 41 0 1 0 0 0 0 0999 V2000 -2.2150 3.4628 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6429 3.0657 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 2.6977 0.2373 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2899 3.5198 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1203 2.4385 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5281 1.2997 0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9442 3.4720 0.9067 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2400 3.2316 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9529 2.1305 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2292 1.8926 1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8020 2.7566 2.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0956 3.8575 2.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8169 4.0968 2.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4092 2.4587 2.8950 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 1.2084 0.5229 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7353 1.1536 2.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 0.1481 3.0475 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 -0.6756 2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4347 0.4824 4.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -0.1284 5.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.4769 6.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1659 1.6939 6.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 2.3149 5.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1088 1.7146 4.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 2.0698 3.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 2.6558 -1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 3.6481 -2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 4.3675 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9526 2.2082 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3153 3.9024 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6393 4.3826 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5080 1.4583 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7823 1.0337 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5447 4.5300 3.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2659 4.9559 2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 -1.0757 5.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2667 0.0001 7.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 2.1581 7.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9892 3.2624 5.5678 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 5 1 0 0 0 0 3 15 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 13 2 0 0 0 0 8 9 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 10 33 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 34 1 0 0 0 0 13 35 1 0 0 0 0 15 16 1 0 0 0 0 16 25 2 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 2 0 0 0 0 19 20 1 0 0 0 0 20 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 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC00299337 $$$$ ZINC00299341 -OEChem-08230709443D 39 41 0 1 0 0 0 0 0999 V2000 1.6234 4.4229 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 5.8365 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1814 6.1140 -0.0121 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7652 5.9299 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 7.5503 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 7.8370 0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 8.5163 -0.4932 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 9.8355 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 10.6484 -1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 11.9482 -1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 12.4438 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 11.6374 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 10.3353 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 14.0799 -0.8021 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 5.0227 0.0051 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 5.3347 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 4.6886 -2.1686 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5139 3.9679 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1457 5.2180 -3.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0451 4.9713 -4.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 5.6929 -5.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 6.6646 -5.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 6.9228 -4.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 6.2009 -3.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 6.2244 -2.4454 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 3.7064 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 4.3623 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 4.1931 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8591 6.5601 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 5.9223 2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 8.2975 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 10.2633 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 12.5795 -2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 12.0265 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 9.7063 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8081 4.2163 -4.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6648 5.5000 -6.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 7.2231 -6.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 7.6806 -4.9196 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 5 1 0 0 0 0 3 15 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 13 2 0 0 0 0 8 9 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 10 33 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 34 1 0 0 0 0 13 35 1 0 0 0 0 15 16 1 0 0 0 0 16 25 2 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 2 0 0 0 0 19 20 1 0 0 0 0 20 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 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC00299341 $$$$ ZINC00303948 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 -5.6574 3.5592 3.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9388 3.2998 2.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5871 3.5476 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8812 4.0337 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5463 4.2827 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8993 4.0442 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6060 3.5637 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9453 3.3168 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 2.8434 0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 3.8110 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 3.1056 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 1.7455 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 1.7623 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 3.1672 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 3.8484 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1108 5.2538 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 5.9401 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 5.2702 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 3.9104 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8031 3.2678 -2.6391 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.9294 4.7960 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5444 5.0259 -1.0067 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8718 5.5186 -0.9946 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9369 4.6120 3.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5564 2.9434 3.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 3.3199 4.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3783 4.2169 2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4111 4.2363 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 4.4309 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7086 4.4393 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 1.1769 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1024 1.2298 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0504 5.7863 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 7.0200 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2046 5.8389 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 3.4051 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4286 4.9800 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2472 5.6591 -1.8746 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 0 0 0 0 6 29 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 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC00303948 $$$$ ZINC00306647 -OEChem-08230709443D 43 45 0 0 0 0 0 0 0999 V2000 14.4848 -3.7143 -1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1605 -2.9048 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9797 -1.6126 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5083 -3.7290 1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6916 -2.5683 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7523 -3.5842 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4061 -3.2831 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9925 -1.9501 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9450 -0.9301 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2882 -1.2449 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5515 -1.6201 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4932 -2.4212 -0.0842 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3157 -1.9695 -0.0643 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0646 -0.6662 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7367 -0.0259 -0.0729 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8513 0.0084 -0.0446 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 -0.6843 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 -1.8997 -0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4035 0.0338 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -0.6806 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3794 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 2.0936 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 1.4296 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2370 -3.1271 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5472 -3.9577 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9011 -4.6349 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7487 -1.0358 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0421 -1.8559 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7319 -1.0254 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9247 -4.6496 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5707 -3.9723 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2773 -3.1522 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0738 -4.6153 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6739 -4.0770 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6314 0.1033 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0264 -0.4566 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8356 0.9783 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 -1.7605 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -0.5555 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9606 1.9042 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 3.1734 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 1.9882 -0.0184 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 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 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 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 37 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 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC00306647 $$$$ ZINC00355660 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 10.4779 11.1071 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0305 10.6876 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0240 11.6458 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7112 11.2991 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3206 9.9353 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 8.9818 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6947 9.3490 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5085 7.4275 -0.0196 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 8.0530 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 9.4023 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6439 10.4634 0.0080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5786 7.2986 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 7.8899 0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6004 5.9510 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 5.2309 0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 3.9328 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 3.1753 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 1.7786 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 1.7488 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 3.1305 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 3.8522 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 5.2100 0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8364 11.2031 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0698 10.3561 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5744 12.0657 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2927 12.6919 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9555 12.0707 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4673 8.5945 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4482 5.4798 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3637 3.4081 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 1.2500 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 1.1908 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 3.6483 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 5.6079 -0.8511 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 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 30 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 31 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 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 23 36 1 0 0 0 0 M END > ZINC00355660 $$$$ ZINC00357851 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 -8.2977 -4.9849 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0044 -4.2186 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1885 -4.3908 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 -3.6905 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6292 -2.8125 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4535 -2.6379 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6358 -3.3452 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 -2.1014 0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 -2.7338 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 -4.3811 0.8625 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 -2.0693 0.4116 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0821 -0.7212 0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 -0.0809 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0952 1.3356 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9527 2.1013 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 3.3627 -1.0422 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0842 4.0886 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 3.4570 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 2.1994 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 2.0003 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 3.0416 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 4.2840 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 4.4954 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3786 1.6281 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1009 -4.4067 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5301 -5.1627 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1978 -5.9394 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4794 -5.0734 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3654 -3.8257 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1682 -1.9529 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2752 -3.2130 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 -1.1530 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3145 -2.5244 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 -0.5876 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 1.0344 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 2.8900 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7929 5.0932 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 5.4663 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 1.7939 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 2.1836 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 0.5646 -1.1170 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 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 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 15 2 0 0 0 0 15 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 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 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 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC00357851 $$$$ ZINC00357863 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 -1.7240 0.9823 -1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 1.7525 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 1.0757 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 1.7787 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 3.1599 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 3.8424 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 3.1332 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0691 5.2409 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 5.9301 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5821 5.0993 0.1055 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 7.2732 0.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 7.9531 0.2466 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 9.2475 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4737 9.9619 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6566 11.3052 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 11.5913 0.4503 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 12.4828 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7245 10.4309 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 9.3609 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2834 8.0542 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6390 7.8181 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5375 8.8739 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0896 10.1711 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6867 0.7886 -1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 1.5655 -2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 0.0356 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -0.0042 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 1.2473 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 3.7084 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5172 3.6610 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 5.7149 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 7.7692 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 9.7997 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8657 12.0350 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 7.2304 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0043 6.8061 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5981 8.6768 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7975 10.9855 0.3106 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 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 32 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 18 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 20 21 1 0 0 0 0 20 35 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 38 1 0 0 0 0 M END > ZINC00357863 $$$$ ZINC00365103 -OEChem-08230709443D 37 38 0 1 0 0 0 0 0999 V2000 -4.5322 0.0803 1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3128 -0.7201 2.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 -1.9952 2.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3367 -2.7278 2.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 -2.1887 2.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -0.9163 2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 -0.1791 1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9046 1.0731 1.3479 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 1.6135 1.3150 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0277 1.2707 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 1.1451 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 3.1188 1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 3.6748 1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 3.8471 1.3996 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 5.2406 1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 5.8204 2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 7.1960 2.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 7.9960 1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 7.4243 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 6.0468 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 5.4831 0.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 7.9204 3.2760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 -0.1171 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3676 -0.2057 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3238 1.1425 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4399 -2.4183 2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4498 -3.7228 3.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 -2.7630 3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 -0.4957 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 0.0564 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 1.5574 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4257 1.4879 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 3.4067 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3796 5.1979 2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 9.0699 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0488 8.0515 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 5.3637 -0.7041 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 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 7 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 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 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 33 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 34 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 37 1 0 0 0 0 M END > ZINC00365103 $$$$ ZINC00365104 -OEChem-08230709443D 37 38 0 1 0 0 0 0 0999 V2000 -3.7492 -1.4203 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8241 -1.0581 1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2025 -1.3018 3.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 -0.9650 4.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1279 -0.3879 3.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -0.1466 2.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 -0.4842 1.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -0.2478 0.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1147 0.2365 0.1252 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7502 -0.0788 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 1.7645 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 -0.3219 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -0.9877 -1.8853 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 -0.0815 -1.5196 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 -0.4963 -2.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 -0.6723 -3.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 -1.0757 -5.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -1.3163 -5.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -1.1482 -4.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 -0.7383 -2.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6358 -0.5730 -1.9356 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 -1.2877 -6.3796 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 -2.4424 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7832 -1.3420 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5856 -0.7386 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1617 -1.7521 3.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 -1.1525 5.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 -0.1253 4.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 0.3041 2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 2.1340 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 2.0799 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2974 2.1684 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 0.3786 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4621 -0.4902 -3.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6926 -1.6359 -6.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2741 -1.3367 -4.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 -1.3688 -1.4031 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 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 7 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 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 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 33 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 34 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 37 1 0 0 0 0 M END > ZINC00365104 $$$$ ZINC00365122 -OEChem-08230709443D 37 38 0 1 0 0 0 0 0999 V2000 -8.0795 -0.5054 3.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9106 0.0126 2.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7581 -0.7437 2.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6852 -0.2711 1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7649 0.9635 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9204 1.7230 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9928 1.2432 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7109 1.4306 0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5041 0.6667 0.1877 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4567 0.1194 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4812 -0.3226 -0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3194 1.5924 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 2.7886 -0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 1.0912 0.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 1.9570 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 3.2503 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 4.1014 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2111 3.6693 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 2.3832 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 1.5231 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 0.2581 -0.8265 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8091 5.7175 1.2363 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.9866 -0.1775 4.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0072 -0.1186 2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0902 -1.5947 3.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6966 -1.7050 2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 -0.8625 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9833 2.6864 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8944 1.8318 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5606 -0.9052 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3381 -0.9921 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 0.2248 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 0.1310 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 3.5910 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 4.3384 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 2.0489 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2411 0.1753 -1.7749 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 27 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 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 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 11 32 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 33 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 34 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 37 1 0 0 0 0 M END > ZINC00365122 $$$$ ZINC00365123 -OEChem-08230709443D 37 38 0 1 0 0 0 0 0999 V2000 -1.4032 -4.3047 4.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 -2.9992 3.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 -2.5643 3.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 -1.3680 3.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 -0.6028 2.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3361 -1.0386 2.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -2.2382 2.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 0.5745 1.9067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5719 1.3668 1.2082 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5407 1.2786 1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 0.8748 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 2.8091 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 3.1146 1.6829 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 3.7594 0.6997 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 5.0788 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 5.3477 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 6.6502 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 7.6879 0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 7.4270 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3927 6.1242 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 5.8666 0.4264 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 6.9848 0.5228 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8493 -4.1254 5.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -4.7454 3.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 -4.9875 4.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 -3.1606 4.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 -1.0289 3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 -0.4424 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 -2.5800 2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -0.1683 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 0.9631 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 1.4792 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 3.5300 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5864 4.5397 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 8.7042 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6392 8.2392 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 5.8790 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 27 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 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 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 11 32 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 33 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 34 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 37 1 0 0 0 0 M END > ZINC00365123 $$$$ ZINC00381083 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 3.6828 1.6747 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 0.9159 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 -0.2968 -0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 1.5849 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 0.8795 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 1.5673 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4346 1.0939 0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4853 1.9110 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2819 3.2615 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4953 3.3300 0.0313 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8625 1.3606 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9586 2.2222 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2380 1.7085 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4356 0.3322 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3439 -0.5288 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0630 -0.0193 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0718 -0.3216 0.0463 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.4005 -0.6314 1.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4810 -0.2460 2.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7439 -0.4865 4.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9162 -1.1188 4.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8312 -1.5086 3.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5772 -1.2670 2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4794 2.7455 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2665 1.4045 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2443 1.4231 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 2.5549 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 -0.0904 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0019 4.0663 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 3.2912 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0872 2.3756 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4997 -1.5975 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2154 -0.6884 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5635 0.2442 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0314 -0.1841 4.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1175 -1.3090 5.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7455 -2.0021 3.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2919 -1.5720 1.3773 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 2 0 0 0 0 2 4 1 0 0 0 0 4 5 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 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 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 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 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 34 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 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC00381083 $$$$ ZINC00432083 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 2.1148 -0.7680 2.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -1.1503 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 -0.2402 1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.2426 0.6688 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4774 -2.6909 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 -2.3446 1.1534 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8145 -3.8984 -0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1427 -4.9144 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 -4.5945 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4372 -5.5975 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 -6.9241 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6865 -7.2442 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 -6.2426 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -7.9109 -0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6580 -8.2534 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -7.5373 1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1802 -7.8909 2.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0680 -8.9504 2.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2524 -9.6620 1.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 -9.3162 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3101 1.0952 1.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 1.6077 2.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5636 1.8913 1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0442 -0.9938 3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9383 -1.3324 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 0.2988 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 -4.0450 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 -3.5616 -0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4879 -5.3491 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -8.2770 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 -6.4919 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7891 -6.7069 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0382 -7.3365 3.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6185 -9.2224 3.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9465 -10.4891 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 -9.8723 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2259 1.3220 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9905 2.2137 2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 2.7652 1.1009 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 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 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 27 1 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 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 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 30 1 0 0 0 0 13 31 1 0 0 0 0 14 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 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 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 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC00432083 $$$$ ZINC00444172 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 2.3000 -0.4709 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 0.9453 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 1.5516 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 2.8239 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5809 3.5748 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 2.9440 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 1.6026 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 1.1480 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 1.9338 1.9801 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 0.3933 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4232 -0.5057 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5863 -1.2133 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3225 -1.0243 1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 -0.1224 2.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 0.5817 2.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5787 -1.7821 1.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3141 -1.5996 3.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4854 -2.3034 3.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9242 -3.1971 2.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1956 -3.3865 1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0258 -2.6840 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2814 3.7583 -0.9789 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9533 5.1024 -1.4234 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 4.8228 -1.2362 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 -1.1626 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -0.6608 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 -0.6135 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5087 0.9948 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 3.2681 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 0.3953 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 -0.6488 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 -1.9117 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4488 0.0230 3.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3681 1.2798 3.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9699 -0.9057 3.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0585 -2.1593 4.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8390 -3.7493 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5428 -4.0858 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4575 -2.8330 0.0995 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 7 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 25 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 35 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 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 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 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC00444172 $$$$ ZINC00447498 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 0.0224 5.0288 -1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 3.7914 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 4.2265 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 3.0018 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 3.3905 -1.3468 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8667 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 1.1949 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 -0.1921 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6465 -0.8615 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8383 -0.1540 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 1.2429 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6001 1.9142 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0867 2.0032 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3198 1.5522 0.2933 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 2.3687 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7601 2.0162 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7280 2.9708 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4190 4.3202 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0944 4.7075 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1089 3.7513 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3339 3.7707 0.1132 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0216 -0.8145 0.3945 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 5.6491 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9508 5.5999 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2141 4.7188 -2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 3.1711 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 3.3450 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 4.7976 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 4.8468 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4084 1.5148 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 -0.7483 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6596 -1.9390 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5789 2.9919 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0390 0.9759 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7638 2.6715 0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2056 5.0601 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8368 5.7534 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3279 -0.9477 1.3020 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 4 1 0 0 0 0 2 26 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 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 30 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 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 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 12 33 1 0 0 0 0 13 21 1 0 0 0 0 13 14 2 0 0 0 0 14 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 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 22 38 1 0 0 0 0 M END > ZINC00447498 $$$$ ZINC00460312 -OEChem-08230709443D 35 37 0 0 0 0 0 0 0999 V2000 3.5308 -0.4761 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 0.1325 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 1.4059 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 1.9635 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 1.2511 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 -0.0159 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 -0.5751 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -2.1662 1.1234 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 2.1242 -0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5658 3.5070 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 4.3497 -0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 5.6568 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 6.1429 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 4.6237 -0.1232 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 6.5840 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3188 7.9620 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3902 8.8242 -0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6753 8.3224 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8895 6.9468 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8193 6.0787 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1509 6.4568 -0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7284 9.1753 -0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1028 -1.0288 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1515 0.3145 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 -1.1542 1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 2.9531 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 1.6828 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -0.5708 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4258 1.6553 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 7.1631 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3186 8.3553 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2271 9.8917 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9845 5.0114 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6106 6.3170 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1276 9.4242 0.0531 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 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 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 30 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 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 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 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > ZINC00460312 $$$$ ZINC00484346 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 -10.2061 1.6166 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1481 2.6873 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5062 4.0115 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5761 4.9984 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1962 4.7074 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8607 3.3515 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8163 2.3601 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0911 3.3799 0.0115 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8408 5.1308 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1082 5.5997 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3816 7.2939 -0.6514 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5797 5.8814 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5894 7.0856 -0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4109 5.2373 -0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 5.9539 -0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 5.3214 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 3.9316 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 3.3950 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9106 2.0966 -1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 1.3193 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 1.8433 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 3.1471 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2799 1.0762 -0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3802 1.2101 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8719 0.8197 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1316 2.0457 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5499 4.2619 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8906 6.0167 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5248 1.3347 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 4.2777 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 5.8129 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 3.9980 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 1.6843 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 0.3019 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 3.5560 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 1.1359 -0.9344 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 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 30 1 0 0 0 0 15 16 2 3 0 0 0 16 17 1 0 0 0 0 16 31 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 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > ZINC00484346 $$$$ ZINC00493506 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 -5.8647 8.0626 1.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3431 6.6930 1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7766 6.4676 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2981 5.2135 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3858 4.1782 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9601 4.4066 2.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4315 5.6645 2.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9021 2.9070 0.5601 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7003 2.7755 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 4.1676 -0.4916 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 1.5482 -0.2726 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9215 0.4091 0.1004 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3779 -0.7667 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9133 -0.8970 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 0.0587 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 -0.4323 0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 0.0645 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 -1.7363 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1543 -2.0881 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 -3.3634 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4619 -4.2755 -1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8024 -3.9292 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 -2.6719 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9128 8.1375 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7726 8.2222 2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2860 8.8187 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7087 7.2731 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8558 5.0381 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0341 3.6024 2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8739 5.8439 3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4315 2.1199 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 1.4537 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0004 -1.6488 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 1.0557 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -3.6369 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 -5.2650 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 -4.6524 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 -2.4129 -0.6598 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 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 32 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 18 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 20 21 1 0 0 0 0 20 35 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 38 1 0 0 0 0 M END > ZINC00493506 $$$$ ZINC00505391 -OEChem-08230709443D 39 41 0 1 0 0 0 0 0999 V2000 -8.0296 -1.9479 -2.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6128 -0.6055 -2.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8370 -0.2237 -2.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3727 1.0085 -2.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6839 1.8609 -1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4618 1.4810 -1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9206 0.2476 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7164 -0.1264 -0.9206 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 0.8452 -0.1491 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1852 1.8378 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4960 0.8014 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5319 0.5406 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5658 1.4345 -0.3837 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 0.8333 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 -0.4844 -0.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9349 -1.1801 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9984 -0.6436 -0.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 1.4840 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 0.7233 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 1.3322 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 2.7020 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 3.4631 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 2.8610 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 3.2986 -1.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9114 1.4858 -3.1060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.3604 -2.6931 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3653 -2.2349 -3.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9414 -1.8866 -2.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3762 -0.8877 -3.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1039 2.8223 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9264 2.1448 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3181 -0.1912 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9551 1.5426 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5631 1.0218 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0372 -0.3420 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2206 0.7436 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 4.5279 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9041 3.4533 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8871 3.3354 -1.9886 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 7 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 25 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 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 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 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 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 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 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC00505391 $$$$ ZINC00529368 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 -0.7987 -1.9953 1.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 -0.8617 2.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6147 -0.0471 3.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 0.8232 4.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6984 0.5154 3.4286 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 -0.3959 2.6504 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 1.9059 5.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 -0.1411 4.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 -0.8618 4.9655 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7366 0.5717 3.3841 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 0.5536 3.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8493 1.6949 3.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1579 1.6783 4.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6937 0.5181 4.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 -0.6244 4.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6026 -0.6072 4.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9838 0.5009 5.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9056 -0.1273 4.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 -0.8162 3.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4432 -1.4500 2.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7823 -1.4070 2.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1842 -0.7248 3.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2489 -0.0853 4.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9598 -2.2094 1.7767 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -2.9339 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3389 -2.0452 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2603 -1.8266 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 2.8326 4.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 1.6085 5.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 2.0597 5.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 1.0971 2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 2.5966 3.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 2.5673 4.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -1.5271 5.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -1.4963 4.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4585 -0.8539 2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1315 -1.9826 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2299 -0.6921 4.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5630 0.4473 5.5788 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 6 2 0 0 0 0 2 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 7 1 0 0 0 0 5 6 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 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 31 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 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 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC00529368 $$$$ ZINC00531508 -OEChem-08230709443D 33 35 0 0 0 0 0 0 0999 V2000 4.2352 1.5028 2.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6071 2.6452 2.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 2.7623 2.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 1.7441 2.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 0.5704 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5328 0.4925 1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -0.3757 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0927 -0.1237 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 1.4829 1.9511 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 -0.9659 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 -2.0465 0.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 -0.5428 0.7049 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 -1.3467 0.1935 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6888 -0.8916 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9323 0.5622 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2214 1.0553 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4434 2.4152 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3902 3.2952 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1082 2.8096 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 1.4514 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6147 4.6350 0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -1.8605 0.5688 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3085 1.4165 2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 3.4357 3.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 3.6449 3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0541 -0.3807 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 0.3184 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5208 -1.5782 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0417 0.3716 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4386 2.7973 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2924 3.4976 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8788 1.0747 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8390 5.0024 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 25 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 7 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 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 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 3 0 0 0 14 15 1 0 0 0 0 14 28 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 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 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 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > ZINC00531508 $$$$ ZINC00534737 -OEChem-08230709443D 36 39 0 0 0 0 0 0 0999 V2000 -5.7527 8.3380 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6696 9.3803 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3639 8.9815 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3623 9.9399 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 11.2802 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 12.3031 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 13.5932 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4301 13.9096 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3835 12.9424 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0434 11.6008 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9657 10.6345 -0.2309 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 14.5769 0.1046 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0604 7.5569 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9591 6.7386 0.5936 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 7.1644 0.7771 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 5.8293 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 5.2606 1.2233 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 3.9331 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 3.2003 1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9336 1.8447 1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 1.1449 1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4415 1.8287 1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 3.1874 1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6256 4.4410 1.0840 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1524 8.1256 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5516 8.7092 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3376 7.4254 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 9.6623 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 12.0688 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 14.9386 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3990 13.2051 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 7.8174 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 3.7147 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 1.3088 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 0.0764 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 1.2976 1.5657 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 11 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 28 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 29 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 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 10 11 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 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 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 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC00534737 $$$$ ZINC00564329 -OEChem-08230709443D 35 37 0 0 0 0 0 0 0999 V2000 0.4238 -9.0044 3.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1669 -7.7570 2.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1669 -7.8170 1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 -6.6774 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 -5.4652 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 -5.4094 2.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 -6.5561 3.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -4.2364 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 -2.9989 1.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 -2.2315 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 -3.0041 -1.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 -4.1469 -0.7473 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 -0.7538 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3925 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 2.1049 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 3.4856 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 4.1601 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2429 3.4541 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 2.0719 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 4.3051 0.0496 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 -9.1033 3.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 -8.9382 4.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 -9.8738 3.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3505 -8.7572 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 -6.7252 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 -4.4713 3.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 -6.5149 4.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 -0.5030 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -0.4935 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -0.4776 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 1.5792 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 4.0395 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0666 5.2400 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 1.5210 0.0201 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 2 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 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 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 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 35 1 0 0 0 0 M END > ZINC00564329 $$$$ ZINC00585198 -OEChem-08230709443D 33 35 0 0 0 0 0 0 0999 V2000 -9.5060 4.0112 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1479 2.6870 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8163 2.3599 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8606 3.3513 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1961 4.7071 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5760 4.9981 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1082 5.5997 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8408 5.1308 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0911 3.3799 0.0115 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5797 5.8814 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5894 7.0856 -0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4109 5.2373 -0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 5.9539 -0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 5.3214 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 3.9316 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 3.3950 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9106 2.0966 -1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 1.3193 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 1.8433 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 3.1471 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2799 1.0762 -0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3817 7.2941 -0.6500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.5497 4.2615 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9062 1.9197 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5248 1.3345 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8905 6.0165 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 4.2777 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 5.8129 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 3.9980 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6976 1.6844 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 0.3019 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 3.5560 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 1.1359 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 25 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 7 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 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 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 3 0 0 0 14 15 1 0 0 0 0 14 28 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 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 18 19 2 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 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > ZINC00585198 $$$$ ZINC00591040 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 -2.2512 -0.7839 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 -1.3010 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6113 -2.6598 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -3.1359 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 -2.2479 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 -0.8894 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -0.4114 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.8607 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9614 3.2198 0.0601 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 3.7291 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 3.7359 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 2.7370 0.5625 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 1.5491 0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 5.4431 0.2858 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 5.4500 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9134 6.8693 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 7.4357 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8743 8.7389 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8436 9.4736 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3484 8.9068 1.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8828 7.6038 1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2611 6.8909 3.3254 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 -4.4741 0.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 -4.8943 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 -0.7101 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9411 -1.4687 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 0.2009 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4397 -3.3519 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 -2.6195 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 -0.1985 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 1.2956 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 5.0004 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9510 4.8772 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4419 6.8609 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2621 9.1820 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 10.4906 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3251 9.4806 2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 -4.5543 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6960 -4.4670 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 -5.9820 0.5447 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 7 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 24 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 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 9 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 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 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 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 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 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC00591040 $$$$ ZINC00593440 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 0.8542 5.5484 1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 4.0207 1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 3.5101 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0221 2.0054 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 1.2492 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 -0.1310 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 -0.7551 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 0.0010 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 1.3813 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 -2.5144 0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 -2.8507 0.5264 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 -2.9880 0.5753 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 -3.0050 -1.5815 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -2.6667 -2.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -2.9569 -3.6893 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5908 -2.5445 -4.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 -1.8089 -3.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7902 -1.7154 -2.0493 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 -2.8800 -5.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1541 -1.8904 -6.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3275 -2.2081 -8.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1296 -3.5061 -8.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 -4.4929 -7.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 -4.1881 -6.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 -5.4290 -5.0928 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 5.9597 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0641 5.8616 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 5.9122 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 3.6094 1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 3.7075 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 3.9214 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 3.8233 -0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 1.7368 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 -0.7218 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 -0.4866 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 1.9720 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 -3.5291 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4601 -1.3936 -4.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3087 -0.8766 -6.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 -1.4419 -8.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 -3.7496 -9.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 -5.5043 -7.8987 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 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 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 37 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 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC00593440 $$$$ ZINC00597426 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 10.4287 -2.4695 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6524 -2.3744 -0.5953 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4677 -1.7157 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0628 -1.1785 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -0.5009 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0346 -0.3534 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4123 -0.8958 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6472 -1.5819 -1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0273 -2.1188 -2.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2093 -1.9697 -3.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 -1.2906 -3.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5961 -0.7575 -2.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7272 0.3838 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6297 -0.5847 -0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 0.0547 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4936 -0.1775 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 0.4844 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 0.2955 -1.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 1.3299 -0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 -0.3557 -2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 1.5528 1.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0639 0.9499 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 1.2497 2.2856 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 -1.2721 -2.3433 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8557 -2.9945 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3477 -3.0182 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6748 -1.4684 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6916 -1.2808 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5541 -0.0859 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9637 -2.6479 -2.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5039 -2.3839 -4.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3664 -1.1862 -4.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 -0.2344 -2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 1.0033 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 1.0160 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 -1.1531 0.7904 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 12 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 30 1 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 32 1 0 0 0 0 12 33 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 36 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > ZINC00597426 $$$$ ZINC00605070 -OEChem-08230709443D 35 37 0 0 0 0 0 0 0999 V2000 -0.2688 9.1692 -2.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 7.6700 -2.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5477 6.8624 -3.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5337 5.4864 -3.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 4.9128 -2.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 5.7211 -1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 7.1040 -1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 8.1187 -0.2674 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 5.1445 -0.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 3.8455 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8994 2.8104 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4847 1.5247 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 1.2601 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 2.2779 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 3.5799 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 4.6781 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6435 4.4340 0.4979 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5041 5.4385 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 6.7689 0.0365 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 5.9097 -0.0387 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 5.4298 0.6749 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5820 6.5798 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1772 7.5439 0.4948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 3.1850 -2.4116 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 9.5159 -3.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 9.4485 -3.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5441 9.6276 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 7.3076 -4.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7661 4.8590 -4.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 5.6482 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 3.0105 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 0.7220 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 0.2519 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8242 2.0658 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3213 4.6004 0.9015 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 30 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 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 3 0 0 0 0 M END > ZINC00605070 $$$$ ZINC00612442 -OEChem-08230709443D 43 45 0 0 0 0 0 0 0999 V2000 8.1187 11.9946 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3299 11.6139 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9994 12.3692 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1402 11.9842 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0653 10.1303 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1258 9.2417 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8906 7.8824 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5791 7.4041 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5138 8.3062 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7630 9.6630 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3196 5.9491 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2492 5.1660 -0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 5.4906 -0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8088 4.1255 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6517 3.4832 -0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 2.1640 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8133 1.5235 -0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 2.8112 -0.0383 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 1.4075 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1675 2.0878 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3790 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 -0.6845 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 0.0141 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5414 11.7309 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3101 13.0677 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0665 11.4565 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 12.0980 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1908 13.4423 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 12.1055 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0881 11.4461 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3316 13.0572 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5783 11.7129 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1399 9.6130 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7192 7.1898 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4968 7.9427 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9398 10.3620 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 6.1155 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 3.1677 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 1.9053 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 -0.5547 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 -1.7645 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 -0.5182 -0.0315 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 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 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 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 37 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 13 38 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 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC00612442 $$$$ ZINC00613500 -OEChem-08230709443D 35 37 0 0 0 0 0 0 0999 V2000 -8.5503 -0.0827 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1514 0.4689 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6457 1.0085 -2.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4670 0.3608 0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1758 0.7856 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8935 2.1442 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 2.5785 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5444 1.6514 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 0.2879 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1424 -0.1401 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1355 2.1149 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1124 1.2104 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 2.3067 -0.0100 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 3.8436 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 3.4101 0.0707 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 5.1455 0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2355 5.3835 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 6.6868 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0623 6.9094 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 5.8159 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 4.5487 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 4.3668 0.1325 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6360 6.0400 0.4629 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.8334 -0.5284 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2423 0.7234 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5870 -0.8420 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6997 2.8619 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 3.6357 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 -0.4327 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3654 -1.1965 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1473 0.1314 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 5.8903 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 7.5137 0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 7.9105 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0478 3.6956 0.1667 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 2 0 0 0 0 2 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 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 30 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 12 31 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 17 1 0 0 0 0 16 32 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 35 1 0 0 0 0 M END > ZINC00613500 $$$$ ZINC00625930 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 -7.7666 1.5106 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5813 2.8716 0.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3339 3.3926 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0848 4.7079 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8183 5.2378 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7940 4.4536 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 3.1386 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3112 2.6085 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 4.9904 0.1421 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 4.1848 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 4.6631 0.0561 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 3.8850 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7262 2.6298 0.6342 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4834 2.1566 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 2.9271 0.7195 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 0.5188 1.4275 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 4.3784 -0.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2699 3.5971 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 2.7172 1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 1.9434 1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5013 2.0533 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 2.9358 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4035 3.7062 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5972 1.2950 1.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5123 0.4076 2.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8038 1.2213 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5272 1.4032 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1101 0.8693 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8816 5.3178 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6244 6.2618 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2504 2.5294 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5058 1.5844 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 5.9280 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 5.2660 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 2.6350 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3581 1.2557 2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3980 3.0208 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4151 4.3930 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4513 -0.1359 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3222 0.9819 3.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 -0.3000 2.0151 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 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 33 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 12 13 1 0 0 0 0 12 17 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 17 18 1 0 0 0 0 17 34 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 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC00625930 $$$$ ZINC00628426 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 7.7180 -3.8825 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4906 -2.4524 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5571 -1.5787 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6848 -0.0917 -0.7263 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 -0.7355 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2850 -1.9892 -0.2661 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 -0.0982 -0.8893 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 -0.7735 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -1.9430 -0.4355 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 -0.0920 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 -0.7885 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -0.1465 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 1.1848 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 1.8810 -1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 1.2510 -1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9917 -1.8115 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4064 -2.9353 0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9400 -0.6826 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4689 0.6317 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3585 1.6805 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7161 1.4317 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1889 0.1298 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3094 -0.9270 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8295 2.7571 -0.5643 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7149 -3.9483 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9234 -4.5097 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6801 -4.2239 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8664 0.8351 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2317 -1.8278 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 -0.6842 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 1.6815 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 2.9198 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 1.7956 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4102 0.8267 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9958 2.6977 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2484 -0.0580 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6792 -1.9417 -0.3468 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 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 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 28 1 0 0 0 0 8 9 2 0 0 0 0 8 10 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 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 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 23 2 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 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC00628426 $$$$ ZINC00631107 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 -3.5172 1.8527 1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3559 0.6295 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4075 -0.2529 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2584 -1.3789 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0573 -1.6215 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0045 -0.7399 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 0.3913 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 1.2858 -0.1256 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 0.8287 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 -0.3680 -0.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 1.7807 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 3.1433 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 4.0429 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 5.4329 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 6.2807 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 5.7929 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5364 4.4550 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 3.5466 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6901 2.1602 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 1.2973 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 -0.0414 -0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9277 -0.6385 -1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 0.0256 -2.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0627 -2.1367 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5802 -2.4890 -0.7534 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8894 2.6793 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2259 1.6405 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 2.1229 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3458 -0.0660 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9434 -2.5013 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0674 -0.9298 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 2.2351 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0432 3.5100 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9112 5.8252 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 7.3472 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1144 6.4874 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5538 4.0926 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7002 1.7779 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0895 -2.5602 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 -2.5460 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9844 -2.3875 -1.9176 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 7 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 25 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 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 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 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 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC00631107 $$$$ ZINC00641576 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 -3.1976 -2.4193 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 -1.6322 0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7208 -0.4561 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4008 -0.0692 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9588 1.1303 1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8365 1.9413 2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1558 1.5602 2.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 0.3610 1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9398 -0.0285 1.8743 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5957 0.2835 3.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0527 0.9639 3.8576 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8530 -0.1588 3.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4965 0.2812 4.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 1.6366 4.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4667 2.1060 5.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8098 1.2216 6.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4739 1.6740 7.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7910 0.7903 8.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4660 -0.5601 8.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8227 -1.0344 7.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4793 -0.1517 6.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8148 -0.6052 5.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2783 3.4390 2.7600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 1.5100 1.2152 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 0.6246 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 -1.8468 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 -2.6829 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 -3.3284 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7162 -0.7019 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8384 2.1945 2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3925 -0.5222 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5531 2.3195 3.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7126 3.1548 5.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7321 2.7176 7.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3017 1.1409 9.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7284 -1.2403 9.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5770 -2.0833 7.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5568 -1.6489 5.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 -0.3415 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 1.0460 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 0.4940 -0.5252 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 24 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 30 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 31 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 13 22 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 33 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 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 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 37 1 0 0 0 0 21 22 1 0 0 0 0 22 38 1 0 0 0 0 24 25 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC00641576 $$$$ ZINC00641734 -OEChem-08230709443D 44 46 0 0 0 0 0 0 0999 V2000 -1.3762 1.5296 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 1.1354 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 1.3852 1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 -0.3254 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 -1.1039 0.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 -0.7668 -1.1578 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 0.1894 -2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6431 0.3858 -1.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 -0.3573 -2.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 -0.1465 -2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9923 -0.8824 -2.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3006 -0.6619 -2.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6410 0.2863 -1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 1.0187 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3275 0.8157 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3326 1.5424 -0.5377 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2818 1.7440 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 1.3459 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 2.0065 -0.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 -2.1388 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 -2.6075 -2.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6628 -3.9614 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2592 -4.8515 -1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 -4.3874 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 -3.0341 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 -6.5532 -1.8722 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3307 1.0086 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 2.6060 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 1.2551 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 1.7330 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 0.7876 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6047 1.1044 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 2.4418 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 -0.1951 -3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 1.1433 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 -1.0884 -3.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7357 -1.6223 -3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0771 -1.2305 -2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6801 0.4481 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 1.7509 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 -1.9137 -3.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 -4.3261 -3.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3257 -5.0841 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -2.6724 0.5500 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 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 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 20 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 18 2 0 0 0 0 8 9 1 0 0 0 0 9 36 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 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 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 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 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC00641734 $$$$ ZINC00645596 -OEChem-08230709443D 43 45 0 0 0 0 0 0 0999 V2000 0.2053 7.7857 7.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 6.5741 6.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 5.3225 6.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9644 6.7979 5.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 6.8079 4.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 7.0123 3.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 7.2063 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 7.2015 3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 6.9928 4.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 7.4668 0.7464 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 7.9745 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 8.1655 0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 5.9793 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 5.1742 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 5.7446 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 4.9545 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 3.5846 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 2.9706 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 3.7730 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 3.1582 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 1.8032 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 1.0137 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 1.5747 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 2.8271 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 5.7069 0.5716 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 7.9193 6.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 7.6238 8.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8009 8.6773 7.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 6.4405 7.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 5.4561 6.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 4.4593 6.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 5.1606 8.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 6.6556 5.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 7.0201 2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 7.3575 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 6.9847 4.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 5.6672 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 6.8176 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 3.7575 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 1.3331 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 -0.0593 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 0.9503 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 2.5437 -0.0998 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 4 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 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 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 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 37 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 38 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 23 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 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC00645596 $$$$ ZINC00645597 -OEChem-08230709443D 43 45 0 0 0 0 0 0 0999 V2000 0.2050 7.7857 7.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 6.5741 6.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 5.3225 6.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 6.7980 5.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 6.8081 4.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 7.0125 3.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 7.2064 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0972 7.2015 3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 6.9928 4.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 7.4669 0.7464 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 7.9747 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 8.1655 0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 5.9794 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 5.1742 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 5.7445 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 4.9545 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 3.5847 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 2.9707 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 3.7730 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 3.1583 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 1.8032 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 1.0137 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 1.5748 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 2.8274 0.7273 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0401 5.7740 0.5821 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 7.9192 6.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 7.6238 8.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 8.6774 7.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 6.4407 7.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9668 5.4560 6.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 4.4594 6.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 5.1606 8.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 6.6559 5.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 7.0204 2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 7.3574 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 6.9845 4.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 5.6673 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 6.8174 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 3.7575 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 1.3331 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 -0.0592 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 0.9504 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7694 2.5440 -0.0989 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 4 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 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 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 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 37 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 38 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 23 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 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC00645597 $$$$ ZINC00667833 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 -1.4326 8.5725 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 7.2786 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 6.0394 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 5.1698 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 5.9695 0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 7.1137 0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 3.7069 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 3.1906 -1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 1.8265 -1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 0.9733 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 1.4794 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 2.8411 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 3.4738 1.8644 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 4.2598 -2.5166 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 5.6674 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3048 5.4435 0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2053 5.5752 -1.3792 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 5.3220 -1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0548 4.5741 -2.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4073 4.3205 -2.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2903 4.8219 -1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8147 5.5735 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4619 5.8236 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6225 4.5760 -1.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6627 8.7175 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 9.4007 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 8.5350 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 1.4255 -2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -0.0923 -0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 0.8083 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 5.6842 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 4.1875 -3.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7782 3.7350 -3.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5028 5.9636 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0919 6.4088 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1019 5.2417 -2.3666 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 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 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 14 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 29 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 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 31 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 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 24 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > ZINC00667833 $$$$ ZINC00669665 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 -2.5523 3.8686 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 3.1355 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 1.8862 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 1.2134 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 1.7879 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0696 3.0408 -0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 3.7108 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 3.8285 -1.4183 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 1.1065 -0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 -0.2378 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 -0.8656 0.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7136 -0.9464 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4267 -1.2786 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 -1.9142 0.8794 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5912 -2.0117 -0.3212 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5601 -1.4701 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 -1.3979 -2.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 -1.4963 -2.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7547 -1.4231 -4.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8077 -1.2634 -5.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1046 -1.1704 -4.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3547 -1.2370 -3.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0452 -0.9861 2.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1350 3.6027 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 3.5901 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3697 4.9431 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 1.4379 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1596 0.2395 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2265 4.6846 -1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.6015 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -1.6255 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 -1.4955 -4.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6166 -1.2108 -6.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9230 -1.0457 -5.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3677 -1.1643 -2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 -1.8130 3.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9474 -0.8645 3.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4571 -0.0691 2.7653 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 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 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 23 1 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 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC00669665 $$$$ ZINC00669748 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 -7.3151 -1.2898 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5211 -0.0103 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1754 0.1093 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9508 1.5083 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1306 2.0601 0.2901 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0109 1.2316 0.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7193 2.1612 0.1638 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5806 1.4499 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 0.2390 -0.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2743 2.1425 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 3.5279 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 4.1427 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 3.4506 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 2.1170 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3950 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.0041 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -0.6613 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 0.0429 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 1.4036 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 5.6235 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 6.3822 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 7.7599 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2814 8.3890 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 7.6400 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 6.2618 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 10.1228 -0.0156 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.4517 -1.6795 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2889 -1.0927 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7791 -2.0226 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4418 -0.6767 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 3.1276 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 4.1273 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9235 -0.5600 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -1.7411 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -0.5002 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 1.9338 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 5.8924 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 8.3486 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 8.1355 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2915 5.6785 -0.0042 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 6 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 2 0 0 0 0 4 7 1 0 0 0 0 5 6 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 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 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 2 0 0 0 0 18 35 1 0 0 0 0 19 36 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 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 26 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 > ZINC00669748 $$$$ ZINC00672736 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 1.8673 7.0027 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 5.5709 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8310 5.5988 -0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4725 4.3997 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7478 3.2293 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 1.9945 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8117 1.9581 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 3.1332 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8633 4.3547 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5723 5.5089 -0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7162 0.2977 -0.2600 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 0.7484 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 0.6023 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 1.5310 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 2.5712 -2.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6626 0.9669 -2.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2465 1.4350 -3.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3854 0.7020 -3.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -0.4915 -2.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 -0.9686 -1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 -0.2465 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5209 -0.5130 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -1.4769 0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 7.4989 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 6.9814 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 7.5477 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 5.0260 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 5.0747 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 3.2636 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6010 3.1049 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7074 5.8190 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 -0.0565 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 2.3667 -3.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 1.0666 -4.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 -1.0547 -3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9365 -1.9016 -1.3703 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 29 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 11 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 10 31 1 0 0 0 0 12 13 2 0 0 0 0 12 32 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 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 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 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 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > ZINC00672736 $$$$ ZINC00695686 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 3.6221 3.4461 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 4.1513 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 3.4985 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 2.0934 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 1.3756 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 2.0847 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 -0.0313 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 -0.6992 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3876 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 2.0572 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 -0.7537 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 -0.1160 0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6033 -0.8287 0.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0455 -0.0151 0.0483 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 -0.9941 -0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 0.8779 1.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0992 0.9817 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6105 2.2744 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 3.0551 -2.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1841 2.5462 -3.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6778 1.2544 -3.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6351 0.4726 -2.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2417 3.6160 -5.2401 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5565 3.9877 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 5.2312 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 4.0576 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5757 1.5522 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3355 -0.5812 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -1.7791 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5354 2.2464 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 -1.8336 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5936 -1.7986 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1956 2.6731 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2621 4.0636 -2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0962 0.8565 -4.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0202 -0.5361 -2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 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 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 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 8 9 2 0 0 0 0 8 30 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 11 31 1 0 0 0 0 12 13 2 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 33 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 23 2 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 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC00695686 $$$$ ZINC00713710 -OEChem-08230709443D 43 46 0 0 0 0 0 0 0999 V2000 -11.4902 6.1623 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5586 7.0437 -0.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2697 6.6192 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3139 7.4257 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0050 6.9951 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6456 5.7543 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6021 4.9499 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9117 5.3797 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3189 5.3171 0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0433 3.9687 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8773 3.3490 0.2373 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7978 2.0313 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9463 1.3097 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1721 2.6087 0.5036 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4809 1.3535 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 2.0731 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 1.3525 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 2.0426 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 1.3476 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 -0.0324 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 -0.7208 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 -0.0408 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 -0.7181 0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -0.0977 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 -0.7476 0.7526 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 2.0127 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7128 1.2323 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1735 5.9719 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5287 5.2214 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4789 6.6212 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5935 8.3906 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2611 7.6228 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3226 3.9868 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6565 4.7524 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5925 5.9580 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0767 0.2477 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3608 3.1435 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1466 3.1132 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2856 -0.5683 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -1.7913 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 0.7263 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6752 0.4913 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5737 1.8840 -0.2539 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 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 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 15 24 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 37 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 38 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC00713710 $$$$ ZINC00725826 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 -3.1163 5.4386 -6.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2401 4.9506 -5.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 3.8271 -4.4101 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2086 3.2693 -3.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 3.7816 -2.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 3.2211 -1.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 2.1470 -1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 1.5874 -1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 2.1577 -2.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9868 1.6021 -3.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4887 0.5286 -2.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 -0.0296 -1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 0.4823 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 1.4568 0.1629 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2594 2.1937 0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 1.3429 1.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4738 -0.0865 -0.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3957 -0.2996 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 -1.2106 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 -1.4196 -2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 -0.7234 -3.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 0.1846 -3.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 0.3944 -2.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 1.1340 -5.1272 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.0936 5.7313 -5.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 6.2956 -6.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2371 4.6366 -6.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1193 5.7526 -4.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 4.6579 -5.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 4.6335 -3.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 3.6446 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5293 2.0239 -3.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4323 0.1029 -2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -0.8811 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 0.0391 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 -0.8425 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 -1.7550 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1448 -2.1279 -2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 -0.8890 -4.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4705 1.1002 -2.6242 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 2 28 1 0 0 0 0 2 29 1 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 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 13 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 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 36 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 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 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 23 40 1 0 0 0 0 M END > ZINC00725826 $$$$ ZINC00726802 -OEChem-08230709443D 34 36 0 0 0 0 0 0 0999 V2000 -3.8254 3.1175 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 3.8596 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 5.2176 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 5.8879 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 7.1057 0.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 5.2170 0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 3.8696 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 3.1362 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 1.7357 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 1.7806 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 3.1837 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 3.9277 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 3.2842 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 3.9777 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9288 5.0702 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1182 5.7686 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1505 5.3814 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9946 4.2960 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 3.5927 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9565 6.4431 -0.0488 I 0 0 0 0 0 0 0 0 0 0 0 0 2.3634 1.1090 -0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 2.9441 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6983 2.1612 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5747 3.7104 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4012 5.7820 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 1.1761 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 5.0077 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 5.3702 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2461 6.6168 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8037 3.9996 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6878 2.7463 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 0.9189 -0.9022 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 8 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 2 0 0 0 0 4 6 1 0 0 0 0 6 7 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 9 10 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 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 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 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 32 1 0 0 0 0 20 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > ZINC00726802 $$$$ ZINC00752113 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 -2.5106 4.3354 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 3.6927 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 4.2561 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 3.6282 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2507 2.5159 1.2887 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 2.0070 1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0341 2.5794 1.6609 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 0.7652 2.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 0.1405 2.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 -1.0125 3.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.5585 4.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 -0.9515 3.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 0.2108 3.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1066 0.8083 3.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 4.1584 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5558 3.4594 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 2.0704 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 1.3828 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9459 2.0761 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9467 3.4597 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 4.1527 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5791 1.1308 0.3932 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 3.9306 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 4.1276 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3889 5.4129 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 5.1617 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 0.5610 2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 -1.4936 3.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5025 -2.4638 4.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 -1.3829 4.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5902 0.4999 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 5.0141 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 1.5287 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 0.3028 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8797 3.9983 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7566 5.2327 0.1960 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 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 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 14 31 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 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 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 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > ZINC00752113 $$$$ ZINC00756467 -OEChem-08230709443D 35 37 0 0 0 0 0 0 0999 V2000 3.5977 -0.7680 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3923 -0.0004 0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -0.6896 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 -2.0757 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -2.7757 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 -2.0997 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 -0.7207 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -0.0037 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 1.4778 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 2.1690 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 3.5629 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 4.1814 0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 3.4912 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 2.1695 0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 4.1575 -0.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4552 4.3460 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6859 3.6915 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8544 4.4247 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8062 5.8082 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5867 6.4631 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 5.7392 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4118 6.8067 0.1310 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 -1.3856 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6236 -1.4075 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 -0.0965 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1711 -2.6089 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 -3.8556 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 -2.6544 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 -0.1970 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1702 1.6377 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 3.5006 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 2.6122 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8084 3.9185 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5544 7.5426 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4613 6.2511 0.0704 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 8 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 27 1 0 0 0 0 6 7 2 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 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 30 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 31 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 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 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 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > ZINC00756467 $$$$ ZINC00774840 -OEChem-08230709443D 44 46 0 1 0 0 0 0 0999 V2000 1.3942 3.8910 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 2.3737 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 1.9273 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 1.6858 -0.0886 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3633 0.6061 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 2.1652 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 2.0193 -1.2519 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 1.1613 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 0.1522 -1.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 1.4441 -2.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6129 2.1202 -3.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8554 2.1270 -4.3329 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9804 1.6032 -4.9761 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 1.1460 -4.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 0.4662 -4.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 0.1458 -6.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 -0.4655 -6.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1903 -0.5525 -4.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -0.0031 -3.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4666 2.6735 -1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7349 1.9150 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5294 2.4348 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0599 3.7068 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7978 4.4648 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 3.9570 -2.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 4.9120 -3.4956 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 4.1637 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 4.3811 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 4.2091 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 2.1010 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 0.8464 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 2.4174 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 2.2000 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.6072 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 2.0018 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7016 3.2280 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 2.8576 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9689 0.3612 -6.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 -0.8329 -6.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 0.0584 -2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3220 0.9218 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7375 1.8477 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6815 4.1090 0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2149 5.4568 -1.1692 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 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 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 6 1 0 0 0 0 4 7 1 0 0 0 0 6 34 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 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 19 2 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 39 1 0 0 0 0 18 19 1 0 0 0 0 19 40 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 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC00774840 $$$$ ZINC00789077 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 0.3994 16.0297 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 14.6459 0.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 13.7625 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 14.2237 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 13.3410 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2337 11.9759 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 11.5056 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 12.4110 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 10.0686 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 9.2237 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 9.7887 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 9.0473 0.5222 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 11.1128 0.6533 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 7.7609 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6210 6.9194 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 5.3362 0.1406 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 5.9488 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 7.2504 0.2391 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 5.2435 0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 3.8461 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 3.1673 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 1.7864 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 1.0760 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 1.7483 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 3.1342 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 1.0482 -1.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 16.6238 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9539 16.1878 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 16.3330 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 15.2828 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 13.7108 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1733 12.0536 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 9.6849 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6752 7.1481 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 5.7198 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 3.7200 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 1.2605 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 -0.0039 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 3.6591 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 0.8478 -0.9246 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 13 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 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 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 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 15 34 1 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 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 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > ZINC00789077 $$$$ ZINC00813370 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 -7.1065 7.9919 1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9729 7.0118 1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7339 6.2166 2.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2286 7.0222 0.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1595 6.1835 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3504 4.8279 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2678 3.9743 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9808 4.4741 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 5.8351 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 6.6844 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8144 3.5588 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 4.0425 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 2.5407 0.4170 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 1.4291 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 2.2586 0.1545 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 0.0599 -0.0939 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -0.6177 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3664 0.0151 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -0.6524 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6845 -1.9580 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 -2.5927 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 -1.9249 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 -2.6162 -0.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1682 8.6233 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0427 7.4476 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9285 8.6137 2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3477 4.4414 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 2.9196 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 6.2247 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 7.7395 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 5.0537 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 -0.4289 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 1.0301 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 -0.1591 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 -3.6093 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 -2.4190 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 -3.1045 -1.3890 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 2 0 0 0 0 2 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 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 30 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 12 31 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 17 1 0 0 0 0 16 32 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC00813370 $$$$ ZINC00813371 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 -7.1069 7.9915 1.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9733 7.0114 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7345 6.2162 2.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2288 7.0218 0.5344 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 6.1831 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3506 4.8275 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 3.9739 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 4.4738 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7933 5.8347 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8796 6.6839 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8145 3.5587 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 4.0425 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 2.5408 0.4172 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 1.4292 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 2.2587 0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 0.0600 -0.0937 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -0.6175 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 0.0152 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5706 -0.6520 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6847 -1.9578 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 -2.5925 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3884 -1.9248 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 -2.6160 -0.5602 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 -1.9019 -1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1685 8.6229 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0431 7.4472 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9291 8.6134 2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3479 4.4408 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4171 2.9193 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7978 6.2243 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7344 7.7390 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 5.0536 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7813 -0.4288 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 1.0303 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 -0.1584 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 -3.6091 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 -2.4188 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1691 -1.0102 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 -2.5402 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6804 -1.6105 -2.1725 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 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 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 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 31 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 12 32 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 17 1 0 0 0 0 16 33 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 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 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 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC00813371 $$$$ ZINC00813375 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 1.1114 -2.1030 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 -0.5967 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3525 0.0624 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 1.4502 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 2.1273 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 1.3990 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 0.0752 0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 2.0670 0.0846 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 1.3551 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 1.8029 -0.1439 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6847 0.9711 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4556 -0.3757 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6755 -0.4124 -0.1308 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0671 1.4971 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1404 0.6177 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4251 1.1098 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6490 2.4795 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5818 3.3581 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2952 2.8722 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9159 2.9616 -0.6925 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2792 3.4751 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4672 3.5756 -2.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6998 3.9263 -2.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 -2.4914 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 -2.4371 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 -2.4699 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2768 -0.4960 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 1.9890 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 3.2067 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 3.0305 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1562 -1.1925 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9664 -0.4480 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2574 0.4289 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7593 4.4232 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4654 3.5562 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2804 3.7588 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7094 4.9880 -2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1370 3.3585 -2.9222 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 29 1 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 30 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 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 31 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 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 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 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC00813375 $$$$ ZINC00819844 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 1.1173 5.6254 1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 4.0957 1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 3.5931 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 2.0864 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3753 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 -0.6823 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 0.0413 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 1.4204 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -2.1600 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -2.7875 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 -2.8119 -0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 -4.2000 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 -5.0716 -0.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -6.3168 -0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 -6.8297 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 -5.3243 -0.0698 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 -8.2414 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 -9.2688 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7881 -10.5841 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1383 -10.8869 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0807 -9.8746 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 -8.5533 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8623 -7.2834 -0.1074 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 5.9835 2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 6.0080 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 5.9746 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 3.7131 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 3.7465 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0202 3.9757 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 3.9423 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 1.9013 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -0.5580 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 -0.4774 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 1.9814 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.3112 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3185 -9.0344 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0577 -11.3796 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 -11.9186 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1329 -10.1177 -0.1153 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 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 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 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 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 1 0 0 0 0 12 36 1 0 0 0 0 13 17 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 18 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 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC00819844 $$$$ ZINC00837136 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 -4.5750 0.5187 5.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4137 1.2816 3.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0323 2.5074 3.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8843 3.2072 2.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 2.6816 1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5022 1.4536 1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 0.7558 2.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9283 3.5736 -0.0669 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0525 4.4364 -0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6063 2.6170 -1.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 4.5466 0.1028 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 3.9783 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 4.0613 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1792 4.7116 2.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 4.7749 3.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 4.2026 3.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 3.5649 2.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 3.4798 1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 2.8271 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 2.7612 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 3.3378 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 3.2424 -2.3578 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 1.9560 -2.1216 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 2.2649 0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4448 -0.1343 5.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6835 -0.0818 5.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7133 1.2206 5.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6316 2.9182 4.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3680 4.1647 2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 1.0410 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 -0.2017 2.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 5.5109 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 5.1591 2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 5.2757 4.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 4.2662 4.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 3.1259 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 2.8631 0.2778 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 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 32 1 0 0 0 0 12 21 2 0 0 0 0 12 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 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC00837136 $$$$ ZINC00841084 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 -0.3847 1.7996 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 1.6909 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 1.1478 1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 1.0417 2.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9409 1.4877 3.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 2.0384 3.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 2.1387 2.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 2.4903 4.7176 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 3.0355 5.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 3.4136 6.9788 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8037 3.9235 7.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 4.0565 7.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 3.4197 6.0638 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 4.3426 9.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 4.2054 9.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 4.6400 10.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0504 4.5262 11.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 4.9303 12.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6926 5.4541 13.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 5.5758 12.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 5.1693 11.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 5.2857 11.4623 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 4.9051 10.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 5.0279 10.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5151 6.0911 13.8904 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 6.4863 15.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 0.8943 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2789 2.6619 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2092 1.9214 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 0.8024 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 0.6137 2.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3352 1.4080 4.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7982 2.5661 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 2.4224 4.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 4.4434 8.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 3.7909 8.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7175 4.1192 10.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5972 4.8416 12.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0943 5.7692 14.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 6.8790 15.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 5.6237 15.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 7.2576 14.9321 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 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 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 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 35 1 0 0 0 0 14 23 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 36 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 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC00841084 $$$$ ZINC00847307 -OEChem-08230709443D 37 38 0 0 0 0 0 0 0999 V2000 3.5722 2.0749 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 1.1264 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 1.9006 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2110 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 1.9304 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 3.3288 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 3.9951 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7151 3.2810 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 1.8888 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 1.2163 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9283 3.9596 0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9481 5.4245 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3756 5.9075 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9690 6.3322 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2792 6.7756 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9982 6.7949 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4087 6.3716 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0965 5.9206 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5166 5.4976 2.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0889 7.3557 -2.7099 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 2.7081 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 2.6985 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4943 1.4937 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 0.4932 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 0.5028 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 3.8832 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5365 5.0749 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6269 1.3379 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 0.1364 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7616 3.4633 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4354 5.7900 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4432 5.7996 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4095 6.3175 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0211 7.1415 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9702 6.3871 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0692 6.1975 2.8971 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 2 0 0 0 0 4 6 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 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 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 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 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 34 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 20 37 1 0 0 0 0 M END > ZINC00847307 $$$$ ZINC00849597 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 -1.3320 2.1134 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3780 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 2.0859 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 1.4113 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 0.0281 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2094 -0.6798 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2327 -2.4156 -0.0243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 -0.8316 -0.0415 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 0.0539 0.5051 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6879 -2.1201 0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3473 -1.0610 -1.6291 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5266 0.0430 -2.4728 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 -0.1368 -3.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 1.0244 -4.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3798 0.9943 -5.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 2.2685 -6.4038 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6835 2.5019 -7.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1734 3.1757 -5.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8987 2.4445 -4.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5763 3.1106 -3.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 4.4871 -3.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8003 5.2104 -4.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1209 4.5654 -5.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8693 2.3005 -0.0219 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 2.2851 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 3.0703 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0859 1.5166 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 3.1657 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5566 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4643 -1.9597 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9795 -1.1374 -4.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5609 0.0983 -6.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3651 2.5504 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 5.0060 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7603 6.2894 -4.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 5.1381 -6.2600 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 7 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 25 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 8 1 0 0 0 0 7 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 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC00849597 $$$$ ZINC00855640 -OEChem-08230709443D 41 44 0 1 0 0 0 0 0999 V2000 -2.2547 -1.1357 -3.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4442 0.2525 -4.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 1.1392 -3.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 0.6827 -2.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 1.5847 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 2.9436 -1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 3.4063 -2.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 2.5062 -3.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7368 2.9590 -4.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 5.1132 -2.8010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 1.6147 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 3.0929 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 3.8102 -0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 3.6248 1.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4243 2.8171 1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 1.5717 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 0.7598 1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 1.1706 2.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 2.4335 3.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 3.2692 2.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 4.5304 3.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 4.9345 4.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4201 4.1139 5.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 2.8849 4.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 -1.7320 -4.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 -1.3539 -3.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 -1.3801 -2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1371 -0.3782 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 3.6452 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 3.1032 -5.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 1.0985 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 1.4342 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 4.5779 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 -0.2128 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0555 0.5259 3.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0808 5.1767 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 5.9053 5.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 4.4585 6.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4483 2.2596 5.1753 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 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 31 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 9 32 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 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 16 35 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 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 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 26 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC00855640 $$$$ ZINC00855641 -OEChem-08230709443D 41 44 0 1 0 0 0 0 0999 V2000 4.4921 -1.0650 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8086 0.3285 -0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 1.1989 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 0.7216 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4012 1.6071 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6338 2.9700 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 3.4533 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 2.5699 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 3.0429 -0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 5.1651 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 1.5920 -1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 3.0676 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 3.7764 -2.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2923 3.6064 0.1055 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 2.8086 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 1.5718 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 0.7677 2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3769 1.1780 3.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 2.4331 3.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9818 3.2617 2.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 4.5168 2.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2331 4.9209 3.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2599 4.1059 4.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 2.8834 4.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 -1.3101 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9016 -1.3010 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 -1.6468 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 -0.3425 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 3.6586 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6516 3.1755 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1405 1.4132 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6977 1.0601 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 4.5577 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 -0.1986 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 0.5387 4.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 5.1589 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7147 5.8871 3.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 4.4497 5.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 2.2622 5.6042 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 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 31 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 9 32 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 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 16 35 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 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 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 26 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC00855641 $$$$ ZINC00856179 -OEChem-08230709443D 35 37 0 0 0 0 0 0 0999 V2000 8.4334 -0.7350 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0477 -0.1493 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7828 0.6542 1.6965 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1026 -0.5183 -0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 0.1008 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7043 -0.6537 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 0.0414 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 -0.6627 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 0.0166 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 1.3936 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 2.1010 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4349 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 2.1284 -0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5568 1.5476 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 1.5012 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 2.1551 -0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 -0.9312 0.5926 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7823 -2.1192 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 -2.9761 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -4.3421 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -4.8628 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 -4.0188 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 -2.6511 1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0521 -0.1094 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8732 -0.7785 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3770 -1.7407 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2921 -1.2135 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2327 -1.7337 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 1.9144 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 3.1716 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7314 -2.5708 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 -5.0063 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 -5.9329 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 -4.4316 2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 -1.9934 2.1943 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 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 15 2 0 0 0 0 5 6 1 0 0 0 0 6 18 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 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 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 M END > ZINC00856179 $$$$ ZINC00856339 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 4.7131 1.2333 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 2.0136 -0.1238 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 1.3483 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 -0.0318 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 -0.7203 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 -0.0405 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 1.3529 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 2.0433 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 2.0733 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 1.3535 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 -0.0977 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4052 -0.7478 0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 -0.7180 0.5863 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7973 2.0312 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9456 1.3095 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1715 2.6086 0.5083 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0430 3.9686 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8770 3.3489 0.2392 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 5.3172 0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6447 5.7541 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6024 4.9503 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9118 5.3817 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2679 6.6190 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3136 7.4244 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0041 6.9948 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5484 7.0410 -0.2733 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6751 0.4927 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5738 1.8851 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8034 0.7268 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -0.5676 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 -1.7908 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 3.1138 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 3.1437 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0759 0.2475 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5925 5.9581 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3242 3.9871 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6577 4.7552 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5937 8.3889 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 7.6231 0.9694 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 13 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 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 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 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 15 34 1 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 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 26 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC00856339 $$$$ ZINC00856342 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 -3.6736 5.9574 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 5.2981 0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4134 3.9521 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6121 3.2857 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 1.9131 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 1.1959 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 1.8562 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2118 3.2456 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 3.8963 0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 3.2504 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1697 3.8765 0.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 1.7995 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 1.1079 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 1.0930 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 1.7875 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8557 0.4628 0.3885 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 -0.8694 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -0.2243 0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 -2.2220 -0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 -2.6869 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2120 -1.8980 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5098 -2.3567 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8486 -3.6067 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8886 -4.3973 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5909 -3.9404 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1175 -4.0555 -0.5230 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 5.5495 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 7.0252 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 5.8006 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 3.8380 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5774 1.4043 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 0.1272 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 0.0387 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 2.8448 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 -2.8463 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9472 -0.9249 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2601 -1.7417 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 -5.3718 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 -4.5572 0.7979 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 8 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 13 2 0 0 0 0 12 14 1 0 0 0 0 13 33 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 15 34 1 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 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 26 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC00856342 $$$$ ZINC00856343 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 -2.6476 3.9031 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 3.3565 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 1.9408 -0.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 1.2954 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 2.0194 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 1.3851 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 -0.0045 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 -0.6691 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 -2.0255 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -2.7456 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -3.9521 -0.7615 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -2.0782 -0.5942 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 -0.7393 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 -0.0767 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 -2.7553 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 -4.1111 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7513 -4.4240 -0.5128 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2696 -2.7343 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1118 -2.0991 -0.2459 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5485 -2.2252 -0.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6409 -3.0942 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4934 -4.3355 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5720 -5.1940 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8025 -4.8134 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9532 -3.5742 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8759 -2.7148 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8576 -5.6525 0.2754 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 3.6764 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 3.4394 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 4.9829 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 3.5831 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 3.8202 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0811 3.0893 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 1.9523 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5636 -0.1139 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 -0.6308 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 -4.8025 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6861 -1.2663 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5349 -4.6310 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4567 -6.1610 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9137 -3.2797 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9938 -1.7485 -0.9720 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 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 14 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 13 2 0 0 0 0 7 8 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 9 15 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 13 14 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 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 38 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 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 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC00856343 $$$$ ZINC00856345 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 6.4381 -11.9331 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 -10.5233 -0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9578 -10.0865 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9143 -10.9943 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 -10.5622 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 -9.2214 -0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3622 -8.2878 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6933 -8.7232 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7104 -7.8342 -0.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 -6.5157 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4407 -5.7502 -0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1327 -5.9853 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -6.8582 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 -4.5281 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9578 -3.6591 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 -2.0976 -0.1862 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 -2.7534 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 -4.0496 -0.2581 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -2.0792 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2265 -0.7027 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 0.0892 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2057 1.4492 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 2.0246 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2175 1.2391 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -0.1239 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 1.8042 1.9665 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0289 -12.4364 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 -12.2927 -2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5045 -12.1455 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 -12.0492 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 -11.2820 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -8.8897 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 -6.5012 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0164 -3.8603 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 -2.5627 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 -0.3587 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 2.0650 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 3.0885 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 -0.7367 1.3956 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 8 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 13 2 0 0 0 0 12 14 1 0 0 0 0 13 33 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 15 34 1 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 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 26 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC00856345 $$$$ ZINC00856346 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 -4.5795 -0.0148 2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3989 -0.7762 1.7675 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2485 -0.0808 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 1.3104 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 2.0293 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0935 1.3698 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1098 -0.0347 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 -0.7561 1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 -0.7331 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 0.0162 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 1.4774 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3963 2.1544 0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 2.0774 0.9555 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 -0.6391 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 0.1125 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 -1.1706 -0.1352 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 -2.5658 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 -1.9659 0.2809 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 -3.9196 -0.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6278 -4.3555 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6562 -3.6288 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9623 -4.0619 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2474 -5.2183 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2268 -5.9457 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9164 -5.5210 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9187 -6.2342 -1.4642 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7811 0.6449 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4231 -0.6901 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4349 0.5815 2.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 1.8307 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 3.1082 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 -1.8353 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 -1.8115 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 1.1855 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5799 -4.5650 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4352 -2.7254 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7622 -3.4966 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2697 -5.5544 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 -6.8485 -1.5668 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 13 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 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 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 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 15 34 1 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 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 26 1 0 0 0 0 M END > ZINC00856346 $$$$ ZINC00856349 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 -3.5951 5.8601 1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 5.2235 1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 3.8650 1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 3.1637 1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5345 1.7779 1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 1.0813 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1745 1.7760 1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 3.1792 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 3.8625 0.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 3.2373 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 3.8925 0.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 1.7743 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 1.0499 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 1.0908 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 1.8175 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8231 0.5082 -0.1030 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 -0.8625 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -0.2375 0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 -2.2219 -0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -2.6869 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2925 -1.9828 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5890 -2.4447 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8494 -3.6073 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8138 -4.3123 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5130 -3.8587 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 -4.5500 -1.4339 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9705 5.5254 2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4559 6.9410 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3125 5.5996 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4385 3.6997 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4597 1.2426 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 0.0023 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 -0.0289 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 2.8876 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 -2.8511 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0907 -1.0746 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4005 -1.8970 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8641 -3.9659 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0207 -5.2199 -1.5330 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 8 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 13 2 0 0 0 0 12 14 1 0 0 0 0 13 33 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 15 34 1 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 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 26 1 0 0 0 0 M END > ZINC00856349 $$$$ ZINC00874785 -OEChem-08230709443D 35 37 0 0 0 0 0 0 0999 V2000 -4.5264 4.5332 5.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0969 4.9416 3.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5423 4.5503 2.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4101 3.7454 2.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 3.3327 3.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3993 3.7320 5.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8469 3.3474 1.4769 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 2.4986 1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2444 2.2110 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3378 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2798 -0.3408 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 0.8045 -0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 1.7485 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 -1.7118 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 -2.8126 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -4.0896 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8646 -4.2812 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7214 -3.1932 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -1.9114 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 -5.8918 -0.0633 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9619 4.8410 6.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9769 5.5676 3.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9885 4.8693 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 2.7033 3.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9563 3.4148 6.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2464 3.6330 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 1.5599 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 3.0107 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 3.1496 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 1.6989 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 -2.6643 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 -4.9419 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7901 -3.3488 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 -1.0636 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 3 2 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 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 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 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 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 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 15 20 2 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 17 33 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 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > ZINC00874785 $$$$ ZINC00904251 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 -0.7251 -2.8225 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 -2.1345 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -0.7448 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 -0.0516 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 -0.7503 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 -2.1338 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2293 -2.8172 -2.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 1.3036 0.1136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 -0.0031 2.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 -0.5609 3.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0188 0.4730 4.6522 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3052 0.5108 5.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.6873 6.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1188 2.8939 5.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 2.8733 4.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2192 1.6373 3.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4697 1.3314 2.6955 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 1.7150 8.4969 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 -1.9205 4.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1862 -2.1487 5.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 -2.0467 5.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 -3.1372 6.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 -4.2896 6.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 -3.5740 5.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 -3.8996 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2845 -2.6729 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 -0.2183 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 -3.0790 -2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 1.7605 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4906 -0.4096 6.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 3.8338 6.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3504 3.7949 4.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -2.3046 3.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 -1.4180 6.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 -2.2553 5.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8806 -1.0603 6.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 -2.7802 7.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 -3.4549 7.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 -4.9394 7.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4779 -4.8609 5.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 -3.5350 6.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 -4.0961 4.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 26 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 8 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 17 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 24 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 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 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > ZINC00904251 $$$$ ZINC00921842 -OEChem-08230709443D 38 41 0 0 0 0 0 0 0999 V2000 -5.1662 -0.8500 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4364 -2.1685 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1485 -3.3739 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 -4.5803 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0870 -4.5217 0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 -3.3557 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1168 -2.2028 0.0199 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0764 -3.3387 -0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 -2.1354 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 -0.9573 0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3914 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 2.0908 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 1.4167 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 0.0369 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -0.6822 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 -2.0028 -0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1122 -5.8866 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3047 -6.0440 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9529 -7.2616 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4161 -8.3297 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2296 -8.1807 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 -6.9660 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2332 -9.8614 0.0181 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5804 -3.3830 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7163 -3.3903 0.0569 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3515 -0.5267 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1160 -0.9659 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5588 -0.1038 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 -4.1727 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 1.9209 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 3.1707 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 1.9751 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 -0.4814 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7219 -5.2129 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8785 -7.3833 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 -9.0171 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 -6.8510 -1.2277 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 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 30 1 0 0 0 0 9 17 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 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 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 25 26 3 0 0 0 0 M END > ZINC00921842 $$$$ ZINC00943554 -OEChem-08230709443D 40 41 0 1 0 0 0 0 0999 V2000 8.6167 12.7286 -2.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5390 11.8571 -1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7024 10.4844 -1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7185 9.6833 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5608 10.2560 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3990 11.6341 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3890 12.4314 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8264 12.4200 0.0198 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5891 9.4695 -0.1089 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7705 8.0557 -0.2101 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2625 7.8191 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6366 7.5681 0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 7.3721 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 8.0217 0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 6.0390 -0.3377 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 5.4035 -0.2895 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 4.1197 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7023 3.4512 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 2.0699 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 1.4505 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 2.1927 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 3.5594 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4603 4.1978 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 5.5413 0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3224 13.0140 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1415 12.1780 -3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1659 13.6242 -2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6020 10.0383 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8487 8.6116 -1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2641 13.5039 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6073 8.0625 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1446 7.8047 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7749 6.4896 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1468 5.5196 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 3.5414 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5015 1.4879 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 0.3824 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 1.7004 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 4.1311 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 6.0539 -0.8107 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 30 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 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 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 34 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 35 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 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC00943554 $$$$ ZINC00943556 -OEChem-08230709443D 40 41 0 1 0 0 0 0 0999 V2000 8.2703 12.5572 3.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2859 11.7313 2.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5510 10.3981 2.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 9.6371 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4789 10.2138 0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2145 11.5520 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1192 12.3077 1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6188 12.3407 0.4539 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 9.4683 0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8666 8.0712 0.0068 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3265 7.7117 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 7.8378 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 7.3247 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 7.9363 -0.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 5.9777 -0.2818 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 5.2837 -0.5083 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 3.9865 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 3.2565 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 1.8605 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0563 1.1836 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 1.8819 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 3.2631 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 3.9591 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 5.3164 -0.9252 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0299 12.4950 4.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2784 12.1779 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2146 13.5962 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4629 9.9501 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8538 8.5948 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9143 13.3491 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0316 6.7720 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 8.1972 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7519 8.3777 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 5.4887 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 3.4421 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 1.3122 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 0.1042 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1572 1.3442 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1745 3.8007 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 5.7389 -1.7827 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 30 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 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 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 34 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 35 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 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC00943556 $$$$ ZINC00958728 -OEChem-08230709443D 43 46 0 0 0 0 0 0 0999 V2000 -7.0292 4.9814 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5527 5.3775 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2836 6.3693 -0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 6.8330 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6796 7.7973 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3867 8.2706 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 7.7791 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 6.8141 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 6.3416 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 8.2859 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 9.5901 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 9.6917 0.2657 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 7.9968 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 7.3871 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 5.9980 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 5.3799 1.1982 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 6.0139 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 7.3042 0.9651 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 5.2976 0.8912 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 3.9099 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9336 3.1538 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 1.7826 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 1.1588 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 1.9081 1.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2031 3.2852 1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 1.2927 2.4589 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2563 4.5784 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6488 5.8587 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2344 4.2248 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3256 5.7805 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9330 4.5002 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4370 8.1775 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1317 9.0214 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9906 6.4343 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 5.5911 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 10.3809 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 5.4641 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 5.7698 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 3.6387 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 1.1965 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1244 0.0864 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 3.8703 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 1.2089 3.4172 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 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 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC00958728 $$$$ ZINC00970410 -OEChem-08230709443D 43 46 0 0 0 0 0 0 0999 V2000 -4.1065 -4.1235 1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4019 -3.1093 1.9760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 -1.8939 1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 -0.8646 2.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 0.3699 2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 0.5804 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 -0.4488 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9834 -1.6845 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 1.8309 1.2222 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 2.0089 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 1.1368 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 -0.0731 0.5249 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 2.0286 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 1.7391 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 2.7624 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 4.0798 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 4.3882 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 3.3689 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5177 3.4289 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 4.4320 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 1.6744 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 1.2119 -2.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 0.8996 -3.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6973 1.0607 -3.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5136 1.5290 -2.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9742 1.8356 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 0.6760 -5.1976 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 -3.7924 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 -4.3112 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6326 -5.0404 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7163 -1.0285 3.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 1.1710 3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7497 -0.2845 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7935 -2.4867 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 2.5797 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9922 0.7137 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 2.5328 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 4.8718 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 5.4190 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 1.0904 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7036 0.5341 -4.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5721 1.6553 -2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 2.2015 -0.6051 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 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 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 19 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 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 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 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 39 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC00970410 $$$$ ZINC00973387 -OEChem-08230709443D 41 44 0 0 0 0 0 0 0999 V2000 1.4294 5.6516 5.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6429 4.1672 4.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 3.5833 4.4199 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 2.2350 4.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4957 1.4677 4.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4422 0.1307 3.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 -0.4550 3.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 0.2926 3.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 1.6442 3.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 2.4488 3.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6532 2.9981 4.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 2.7922 6.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7863 3.7311 4.9544 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1620 4.1118 5.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4242 3.9503 3.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5819 4.6998 3.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2384 4.9310 2.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4203 5.6893 2.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0194 5.8847 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4920 5.3524 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3526 4.6104 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6835 4.3705 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5101 3.6162 1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8828 3.4056 2.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 2.6788 2.5872 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -2.2874 2.9286 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 5.7595 5.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3609 6.0860 5.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 6.1668 4.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4152 4.0592 4.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 3.6520 5.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 4.1361 4.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4386 1.9169 4.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 -0.4623 3.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8591 -0.1680 3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9813 5.1080 4.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8497 6.1129 3.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9270 6.4681 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0013 5.5335 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9637 4.2086 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0902 3.1971 0.4211 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 25 2 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 14 1 0 0 0 0 13 15 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 36 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 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC00973387 $$$$ ZINC00973387 -OEChem-08230709443D 41 44 0 0 0 0 0 0 0999 V2000 1.4370 5.6320 5.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 4.1462 4.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 3.5661 4.4173 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 2.2173 4.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 1.4456 4.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 0.1081 3.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -0.4736 3.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9365 0.2784 3.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 1.6305 3.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 2.4399 3.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 2.9866 4.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 2.7761 6.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7937 3.7195 4.9563 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 2.2205 5.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4341 3.9350 3.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5950 4.6796 3.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2480 4.9161 2.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4302 5.6740 2.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0287 5.8704 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5004 5.3395 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3606 4.5980 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6921 4.3572 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5222 3.5975 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8917 3.3918 2.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 2.6654 2.5893 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 -2.3067 2.9381 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 5.7444 5.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 6.0636 5.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 6.1466 4.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 4.0337 4.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 3.6316 5.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4005 4.1218 4.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4312 1.8918 4.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 -0.4883 3.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 -0.1792 3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9973 5.0832 4.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8603 6.0964 3.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9365 6.4534 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0092 5.5214 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9710 4.1974 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 3.1752 0.4247 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 36 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 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 M END > ZINC00973387 $$$$ ZINC00975488 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 0.8674 12.3510 1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 11.9976 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 12.9967 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 12.6734 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 11.3492 -1.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 10.3452 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3569 10.6664 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 9.6529 0.6942 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 8.3294 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 7.8264 -0.7905 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 6.5304 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 5.6762 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 6.8439 1.1721 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 4.2025 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 3.5513 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 2.0879 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4533 1.3792 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 -0.0010 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 -0.6854 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 0.0025 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 1.3924 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 2.0616 -0.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 3.4013 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 3.9597 -0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 -0.6938 0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 -2.1198 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 12.3972 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5887 13.3203 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 11.5913 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 14.0317 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 13.4568 -2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4695 11.1002 -2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4541 9.3114 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 9.8764 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 6.1406 -1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 4.1067 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 1.9100 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2584 -1.7653 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 -0.5399 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7738 -2.4597 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.4399 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4738 -2.5476 0.8817 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 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 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 35 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 2 0 0 0 0 15 16 1 0 0 0 0 15 36 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 37 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 21 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 23 24 2 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC00975488 $$$$ ZINC00988846 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 -6.1167 -5.3315 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 -4.5470 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -5.1732 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4449 -4.4161 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 -4.9896 -0.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4721 -3.0789 -0.3303 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6348 -2.3972 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8544 -3.0872 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0648 -2.3818 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0659 -1.0206 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8714 -0.3166 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -0.9984 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -0.2553 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 1.0463 0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 1.7461 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 1.4906 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 2.2011 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 3.1641 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 3.4512 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 2.7385 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 3.0084 1.9409 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6516 3.9288 2.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 4.6671 2.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 4.4397 1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 4.0349 -0.1052 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8917 1.0345 -0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3873 -5.4363 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9782 -6.3191 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9119 -4.8063 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5791 -6.2481 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9999 -2.9162 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0041 -0.4856 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4426 -0.7850 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 0.7336 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 1.9886 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 4.1185 3.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 5.4181 3.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 5.0024 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8644 1.4980 -0.9237 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 8 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 2 0 0 0 0 4 6 1 0 0 0 0 6 7 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 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 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 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 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 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 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 23 37 1 0 0 0 0 24 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > ZINC00988846 $$$$ ZINC00991956 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 10.6004 -1.4700 -1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2981 -1.5854 -2.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2544 -1.3100 -3.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -1.4150 -4.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9072 -1.7972 -3.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9528 -2.0679 -2.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1490 -1.9669 -1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7329 -1.9008 -4.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -2.1745 -3.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 -3.3989 -3.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 -3.6776 -3.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 -2.7317 -2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9505 -1.5043 -2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0961 -1.2293 -2.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 -3.0132 -1.5337 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 -2.3009 -1.9481 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 -0.9049 -2.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2642 -2.8447 -1.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6779 -2.8454 -3.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 -4.0460 -3.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6532 -4.4734 -5.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 -3.6995 -6.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6463 -2.4984 -5.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -2.0719 -4.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 -4.2358 -7.7316 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.7080 -0.4570 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6070 -2.1786 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4282 -1.6910 -2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1533 -1.0122 -4.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0284 -1.2002 -5.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0546 -2.3613 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1860 -2.1821 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 -4.1345 -4.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 -4.6310 -3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 -0.7665 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 -0.2764 -2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1984 -3.6254 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -4.6501 -2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 -5.4134 -5.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 -1.8940 -6.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 -1.1339 -4.5233 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 7 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 8 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 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 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 24 2 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 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC00991956 $$$$ ZINC00991958 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 10.6005 -1.4689 -1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2982 -1.5844 -2.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2545 -1.3091 -3.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0620 -1.4142 -4.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9074 -1.7965 -3.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9529 -2.0672 -2.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1492 -1.9660 -1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 -1.9002 -4.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 -2.1740 -3.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 -3.3985 -3.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8311 -3.6773 -3.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 -2.7316 -2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 -1.5040 -2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0962 -1.2289 -2.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 -3.0131 -1.5337 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 -2.3010 -1.9481 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 -0.9049 -2.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 -2.8449 -1.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 -2.8455 -3.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3375 -4.0462 -3.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 -4.4735 -5.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3073 -3.6996 -6.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 -2.4987 -5.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 -2.0720 -4.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 -4.2837 -7.8746 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.7080 -0.4558 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6072 -2.1775 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4283 -1.6898 -2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1534 -1.0112 -4.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0285 -1.1993 -5.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0548 -2.3607 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1862 -2.1813 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3731 -4.1341 -4.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -4.6308 -3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 -0.7663 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 -0.2760 -2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 -3.6254 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 -4.6503 -2.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 -5.4135 -5.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 -1.8942 -6.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 -1.1340 -4.5234 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 7 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 8 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 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 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 24 2 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 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC00991958 $$$$ ZINC00992641 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 2.5161 -2.6760 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 -2.0429 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -0.6846 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 0.0226 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 1.4006 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 2.0893 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3773 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 -0.7000 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 0.0619 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 3.5647 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 4.2792 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 5.6817 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 6.2919 0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 5.5964 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 6.1908 0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 4.2509 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 7.1765 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 6.4783 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 5.8378 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9434 6.5850 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8788 7.9681 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 8.6092 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 7.8723 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4729 8.9854 0.0112 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 -3.7582 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 -2.3712 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -2.3814 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 -0.5085 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 1.9483 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.9058 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 0.6856 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.6951 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2305 -0.6138 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3069 3.7684 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8355 4.7590 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9033 6.0903 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 9.6881 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 8.3733 0.0431 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 35 1 0 0 0 0 12 13 1 0 0 0 0 13 19 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 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 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC00992641 $$$$ ZINC00992641 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 2.5161 -2.6760 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 -2.0429 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -0.6846 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 0.0226 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 1.4006 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 2.0893 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3773 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 -0.7000 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 0.0619 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 3.5647 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 4.2792 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 5.6817 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 6.2919 0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 5.5964 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 6.1908 0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 4.2509 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 7.1765 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 6.4783 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 5.8378 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9434 6.5850 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8788 7.9681 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 8.6092 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 7.8723 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4729 8.9854 0.0112 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 -3.7582 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 -2.3712 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -2.3814 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 -0.5085 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 1.9483 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.9058 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 0.6856 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.6951 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2305 -0.6138 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3069 3.7684 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8355 4.7590 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9033 6.0903 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 9.6881 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 8.3733 0.0431 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 35 1 0 0 0 0 12 13 1 0 0 0 0 13 19 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 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 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC00992641 $$$$ ZINC00998233 -OEChem-08230709443D 43 46 0 0 0 0 0 0 0999 V2000 2.5138 -2.1454 2.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5178 -2.6223 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 -2.2165 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -0.6931 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 0.0434 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 1.7154 -0.0053 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 1.3305 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 2.1686 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 3.4662 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 4.3738 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 5.8254 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 6.3894 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 7.7465 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5285 8.5786 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 8.0614 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 6.6681 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2554 6.0986 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4214 4.7502 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 3.8759 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5467 2.5371 0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5939 -0.4929 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 0.2196 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 -2.0055 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 -4.1466 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -2.6038 2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 -2.4319 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 -1.0607 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3626 -2.6331 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 -2.5840 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 3.8637 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 5.7541 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 8.1809 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 9.6501 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6455 8.7190 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1228 6.7421 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4221 4.3442 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6037 2.1438 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5596 -2.2856 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 -2.3467 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 -4.4931 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 -4.4412 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 -4.5916 1.1627 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 24 1 0 0 0 0 2 3 1 0 0 0 0 2 25 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 8 1 0 0 0 0 4 5 2 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 7 8 2 0 0 0 0 7 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 20 2 0 0 0 0 11 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 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 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 > ZINC00998233 $$$$ ZINC01020569 -OEChem-08230709443D 41 44 0 0 0 0 0 0 0999 V2000 -0.3070 13.4249 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 12.0826 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3742 12.0123 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 10.7913 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 9.6239 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 9.6901 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2325 10.9340 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 8.4112 -0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4447 7.6038 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5888 8.3123 -0.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 6.1301 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 5.4989 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 4.1161 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 3.3623 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 3.9870 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5314 5.3645 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0820 6.1435 -0.1566 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 3.4793 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3969 2.3983 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 2.0521 1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 0.9604 2.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 0.2729 2.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 0.6114 1.6488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 1.6461 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 1.9370 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 10.7266 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1478 13.8022 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 13.3199 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 14.1236 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 12.9203 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 10.9942 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 6.0854 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 2.2850 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3559 3.3965 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 3.7864 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 2.6058 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 0.6720 3.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 -0.5640 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8874 10.7649 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 11.5721 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 9.7962 -0.8671 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 26 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 8 1 0 0 0 0 7 31 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 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 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 24 25 2 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC01020569 $$$$ ZINC01025409 -OEChem-08230709443D 43 46 0 0 0 0 0 0 0999 V2000 -4.3719 0.3044 13.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 0.2022 12.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6339 -0.9809 11.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5615 -1.0810 10.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1400 0.0148 9.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 1.2037 10.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8713 1.2922 11.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0601 -0.0853 8.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 -1.1607 7.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7897 1.0710 7.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 1.0681 6.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0987 2.4128 5.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6911 3.2407 6.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1067 2.3679 7.7625 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 2.6277 8.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7149 4.5451 6.5339 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 4.7671 5.0151 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 3.1291 4.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9938 2.6415 3.4714 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 3.5279 2.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 4.7907 2.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 5.6644 2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 5.2837 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 4.0253 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 3.1454 1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7133 1.9093 0.8075 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5457 1.5861 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4189 0.0062 14.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 1.3332 14.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1609 -0.3523 14.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9602 -1.8278 12.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8307 -2.0049 9.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 2.0537 9.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6045 2.2128 12.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8298 0.1958 5.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 1.6848 3.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1325 5.0907 3.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 6.6469 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0708 5.9696 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 3.7296 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9067 0.5740 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 1.6480 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 2.2898 -1.1835 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 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 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 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 19 20 1 0 0 0 0 19 36 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 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC01025409 $$$$ ZINC01032661 -OEChem-08230709443D 43 45 0 0 0 0 0 0 0999 V2000 -2.9833 0.5018 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 0.1200 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2849 -0.6354 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 -2.0166 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 -2.7104 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 -2.0247 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 -0.6440 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0805 0.0563 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 1.4530 -0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 2.1492 -0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1453 3.4968 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 4.1085 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4232 4.2286 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 4.7319 1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 5.3105 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 5.2372 -0.6407 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 4.5969 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 4.3073 -2.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 4.5905 -3.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 4.3182 -4.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 3.7668 -5.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7796 3.4846 -4.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 3.7562 -3.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 3.4072 -2.6900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 5.1296 -2.3911 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 4.6475 2.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 1.1307 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0979 -0.4015 -2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 1.0482 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -0.5089 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4741 1.0234 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 -2.5551 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0946 -3.7903 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 -2.5698 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 -0.1091 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 1.9409 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 1.6613 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 4.5362 -4.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3598 3.5559 -6.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 3.0540 -5.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 3.7387 2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 5.5158 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 4.6271 2.6067 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 8 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 33 1 0 0 0 0 6 7 2 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 8 9 1 0 0 0 0 9 10 1 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 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 26 1 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 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC01032661 $$$$ ZINC01040431 -OEChem-08230709443D 40 41 0 0 0 0 0 0 0999 V2000 5.2893 16.1724 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 15.6527 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8580 14.2023 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 13.5827 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 14.2365 0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 12.1114 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 11.4668 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 10.0933 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 9.3460 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6964 9.9840 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7653 11.3575 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3935 7.9559 0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 7.2806 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 8.1345 -1.9432 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 5.9331 -0.8147 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3981 5.2343 0.0937 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 3.9368 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5669 3.2013 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5825 1.8046 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7871 1.1232 1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 1.8192 2.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 3.2022 2.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 3.8983 1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 5.6339 1.9384 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8503 15.7720 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 15.8543 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 17.2612 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 16.0531 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3825 15.9709 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 12.0461 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3318 9.5948 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 9.4009 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7249 11.8522 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 7.4740 0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7745 5.4470 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 3.3956 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 1.2596 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 0.0434 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 1.2797 3.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 3.7388 3.5371 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 2 28 1 0 0 0 0 2 29 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 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 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 11 33 1 0 0 0 0 12 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 2 0 0 0 0 17 18 1 0 0 0 0 17 36 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 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC01040431 $$$$ ZINC01042697 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 -1.4633 8.7320 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 7.4383 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 6.2085 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 5.3366 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 6.1320 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 7.2794 0.1617 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 3.8700 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 3.0449 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 1.6797 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 1.1309 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 1.9444 -1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 3.3105 -1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 4.3293 -2.4892 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5954 3.7319 1.7846 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 5.8542 -0.1599 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 4.6199 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 3.8462 0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 4.2438 0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5895 3.1167 0.3547 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8021 2.6952 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1704 1.3291 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2113 0.4873 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 -0.7858 1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8616 -1.2335 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8155 -0.4068 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4781 0.8709 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 8.8461 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 9.5659 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3542 8.7197 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 1.0397 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 0.0631 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2949 1.5103 -2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 6.4982 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5448 3.3427 -0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1969 0.8337 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 -1.4362 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1312 -2.2328 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8267 -0.7624 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2239 1.5155 0.0023 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 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 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 14 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 15 16 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 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 35 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 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > ZINC01042697 $$$$ ZINC01045791 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 6.4811 -1.7408 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0904 -0.8436 -0.7842 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -0.2012 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1313 -0.4314 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 0.2180 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 1.1096 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2523 1.3376 -1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4622 0.6875 -1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 0.9104 -2.7176 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 1.8337 -3.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 1.8061 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.0841 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 1.7508 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 3.1097 0.1674 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 5.4317 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 3.8391 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1721 5.0498 0.2967 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 3.2056 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 3.9764 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 4.5878 -0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 0.9879 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 -0.0447 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 -0.7497 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8484 -0.4444 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6611 0.5727 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4816 1.2912 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2474 2.5669 -2.0589 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4453 -2.1857 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5627 -1.1939 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7334 -2.5275 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4757 -1.1213 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3273 0.0370 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 2.0233 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 2.8099 -3.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 1.9192 -4.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 1.4761 -4.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 0.0099 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8983 -0.2874 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 -1.5456 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7724 -1.0035 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4388 0.8054 -1.6093 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 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 9 10 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 37 1 0 0 0 0 12 13 2 0 0 0 0 13 21 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 17 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 3 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 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 26 27 1 0 0 0 0 M END > ZINC01045791 $$$$ ZINC01054177 -OEChem-08230709443D 43 46 0 0 0 0 0 0 0999 V2000 1.3791 3.3986 7.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 3.7383 6.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 4.7775 6.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 5.5144 5.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 6.5891 4.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 7.2871 4.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 6.9352 4.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3774 5.8996 5.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 5.1655 6.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4615 4.0894 6.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 8.3560 3.4063 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 9.1035 2.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 10.1974 1.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 10.3387 1.7589 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 11.0187 1.4136 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 11.9670 0.4709 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 12.6697 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 12.1824 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 10.8152 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7221 10.3626 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7598 11.2697 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 12.6267 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1921 13.0858 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8579 14.7846 -0.6515 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9332 10.5770 -0.6231 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6588 9.2863 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2485 9.1036 -0.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 2.5718 8.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 3.1712 7.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 5.0322 5.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 6.8663 4.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0206 7.4950 4.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 5.6408 5.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 3.8115 7.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 8.6038 3.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 9.5433 3.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5303 8.4287 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2406 10.9531 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 13.6114 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 10.1134 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2946 13.3260 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8793 9.2884 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2312 8.5106 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 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 31 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 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 9 10 1 0 0 0 0 10 34 1 0 0 0 0 11 12 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 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 3 0 0 0 17 18 1 0 0 0 0 17 39 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 40 1 0 0 0 0 20 27 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC01054177 $$$$ ZINC01062018 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 4.7823 1.0164 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6026 1.8229 0.3167 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 1.1733 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 -0.2115 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 -0.8696 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 -0.1494 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 1.2309 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 1.8945 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 3.6279 0.3464 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 -0.9924 0.0352 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3344 -2.3065 0.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 -0.1231 0.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -1.1458 -1.5676 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 -1.8510 -2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4261 -2.9725 -1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 -3.6728 -2.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 -3.2555 -4.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0863 -2.1388 -4.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9321 -1.4273 -3.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 -0.2270 -4.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0218 -0.1012 -4.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6812 1.0208 -4.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9827 2.0137 -5.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 1.8917 -5.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9487 0.7769 -4.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 0.3423 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8158 0.4338 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6616 1.6581 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 -0.7749 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -1.9478 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9099 1.7914 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7628 -0.7452 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5523 -3.3004 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 -4.5474 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 -3.8059 -4.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -1.8171 -5.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5689 -0.8780 -3.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 1.1216 -4.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 2.8877 -5.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 2.6702 -5.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 0.6826 -5.0701 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 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 32 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 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 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 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC01062018 $$$$ ZINC01065766 -OEChem-08230709443D 41 44 0 0 0 0 0 0 0999 V2000 1.0422 -1.9224 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1214 -0.5567 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -0.0093 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0724 1.2436 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 1.9529 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 1.4059 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 0.1467 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5261 -0.4505 1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 2.1206 -0.0388 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 3.4990 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 4.2341 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 5.5478 -0.3177 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 6.2191 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 5.4767 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4168 4.1398 -0.1135 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5099 6.4363 -0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 7.5053 -0.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 7.4686 -0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0268 3.5403 -0.2488 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2392 4.2358 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3489 5.4362 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5467 6.1236 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6399 5.6125 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5350 4.4143 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3383 3.7252 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1457 6.4763 -0.2786 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 -2.6808 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 -1.9787 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 -2.0956 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 -0.5618 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 1.6663 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 2.9315 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -1.0239 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 0.3479 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.1073 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 1.6487 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0241 2.5703 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4972 5.8334 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6313 7.0590 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3897 4.0179 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2569 2.7903 0.9580 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 33 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 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 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 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 37 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 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC01065766 $$$$ ZINC01071784 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 2.3594 -1.0487 -6.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2354 -0.7158 -5.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -0.5025 -4.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -0.1755 -3.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 0.0412 -1.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5031 -0.0676 -1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -0.3990 -2.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2899 -0.6111 -4.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7632 0.2094 -0.1241 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 0.0854 0.8394 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 -0.5855 -0.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 1.7895 -0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 2.8195 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 2.7661 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 3.7800 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 4.8575 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 4.9145 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 3.8984 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 5.8580 -0.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 7.0659 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 7.2223 0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 8.4497 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 9.5256 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2192 9.3730 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 8.1460 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 11.0686 1.7722 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 -1.1924 -7.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 -1.9679 -6.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 -0.2400 -6.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5266 -0.0907 -3.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4891 0.2962 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3569 -0.4880 -2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 -0.8656 -4.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 2.0009 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 1.9297 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 3.7361 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 5.7536 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 3.9425 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 6.3840 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 8.5708 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8804 10.2139 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4290 8.0272 -0.8076 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 33 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 34 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 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 19 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC01071784 $$$$ ZINC01076152 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 4.8612 5.5414 -6.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8714 5.2243 -4.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8619 5.5698 -3.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 5.1665 -2.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9088 4.4278 -3.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3867 4.2886 -5.0862 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1410 3.8687 -2.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9400 5.5999 -1.1366 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 6.3230 -0.8794 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2281 6.1414 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8367 4.1913 -0.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6805 3.4061 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7845 2.0329 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 1.2582 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 1.8523 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 3.2264 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 4.0002 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 1.0668 -0.5774 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1288 1.3754 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1431 0.9814 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 1.2931 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 1.9875 1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 2.3813 2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 2.0775 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 5.1002 -6.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8915 5.1311 -5.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 6.6224 -6.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 6.1551 -3.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9434 2.8501 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9665 3.8642 -3.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4043 4.4875 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5773 3.9104 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7574 1.5709 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7249 0.1902 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 3.6891 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3487 5.0681 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 0.3083 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 0.4358 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 0.9906 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 2.2267 2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3287 2.9268 3.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 2.3857 1.7140 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 6 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 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 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 32 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 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 24 2 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 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > ZINC01076152 $$$$ ZINC01088902 -OEChem-08230709443D 45 48 0 0 0 0 0 0 0999 V2000 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 1.7451 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 3.1073 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 3.8450 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 3.1676 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 1.7624 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 3.9101 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 5.2691 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1172 5.9807 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 5.3066 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 6.0497 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 7.3494 0.0543 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 8.0580 0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2936 8.4869 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3494 9.1005 -0.5543 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3415 9.0973 0.7307 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2735 8.4711 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 8.2122 2.8552 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9361 8.2841 -2.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 9.6448 -3.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 9.4389 -4.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 8.6447 -5.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 7.2840 -4.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0454 7.4899 -3.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 7.3378 0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 1.1771 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 3.6145 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 1.2298 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 3.3945 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2494 5.8123 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 5.5160 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 9.3739 3.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 7.7338 -2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7193 10.1951 -3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 10.2106 -2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4796 8.8886 -4.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3075 10.4083 -5.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 8.4980 -6.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4657 9.1950 -5.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7441 6.7337 -4.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 6.7182 -5.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1559 6.5206 -2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9837 8.0402 -3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 7.7350 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 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 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 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 18 33 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 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 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC01088902 $$$$ ZINC01099049 -OEChem-08230709443D 42 45 0 1 0 0 0 0 0999 V2000 3.7664 0.8472 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 0.8708 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 1.9497 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 1.4304 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2758 0.1504 0.7111 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 -0.1741 0.8158 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 2.1398 0.2892 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 3.5803 0.0258 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1297 4.0190 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 3.8161 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 3.0251 -2.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 3.2446 -3.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 4.2489 -4.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 5.0366 -3.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 4.8198 -1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 4.5202 -5.8834 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 4.2197 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 3.4647 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5874 4.0126 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6156 5.3581 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8008 5.9592 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7535 7.2718 2.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5542 7.9760 2.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4529 7.4124 1.7504 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 6.1323 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 5.5294 0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 6.2490 0.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1058 -0.1691 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 1.1861 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1072 1.5075 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 2.9696 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8789 1.6807 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1893 2.2382 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 2.6293 -4.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7536 5.8205 -3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 5.4344 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4044 2.4298 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4859 3.4149 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7217 5.3981 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6449 7.7635 2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 9.0133 2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 6.7030 0.0029 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 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 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 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 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 35 1 0 0 0 0 15 36 1 0 0 0 0 17 26 2 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 19 38 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 42 1 0 0 0 0 M END > ZINC01099049 $$$$ ZINC01107850 -OEChem-08230709443D 35 37 0 0 0 0 0 0 0999 V2000 -7.0955 -4.4212 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8609 -5.1405 0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7195 -4.4056 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4848 -5.0433 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 -4.3016 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3897 -2.9055 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 -2.2682 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7890 -3.0176 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 -2.1067 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -0.7252 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.0042 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 -0.6558 -0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2027 -1.9856 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 -2.5489 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0766 -2.7219 -0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0157 -1.8666 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 1.4765 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 2.1603 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 3.5396 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0558 4.2454 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 3.5721 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 2.1930 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0815 6.1362 -0.0419 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.1598 -3.7892 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9267 -5.1263 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1418 -3.7994 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4352 -6.1222 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 -4.7980 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6883 -1.1896 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7505 -2.5259 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 -0.2108 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 1.6107 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 4.0699 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 4.1277 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 1.6688 -0.0576 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 10 2 0 0 0 0 9 15 1 0 0 0 0 10 31 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 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 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 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 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > ZINC01107850 $$$$ ZINC01125349 -OEChem-08230709443D 38 41 0 0 0 0 0 0 0999 V2000 5.6291 -2.9975 4.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3832 -3.4839 4.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 -2.6970 3.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 -1.4044 3.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1360 -0.9240 3.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -1.7178 4.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2555 0.4822 3.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 0.7726 2.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 -0.3601 2.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 -0.3586 2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 0.7584 1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2278 1.8794 1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 1.8850 1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 3.3020 0.4593 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7836 3.9515 -0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5571 2.8687 -0.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 4.3284 1.5918 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 3.9315 2.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 3.9150 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 3.5180 2.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 3.1468 3.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 3.1676 4.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 3.5588 3.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 2.7634 4.5937 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3099 -3.6179 5.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0943 -4.4837 4.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 -3.0808 3.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9774 -1.3400 4.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4034 1.1843 4.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0851 0.5468 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 -1.2314 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 0.7563 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 2.7611 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 5.2050 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 4.2084 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4406 3.5007 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 2.8773 5.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 3.5746 4.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 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 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 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 30 1 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 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 34 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 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC01125349 $$$$ ZINC01128295 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 4.7819 1.0170 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6021 1.8233 0.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4101 1.1735 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 -0.2114 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 -0.8696 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 -0.1494 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 1.2309 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 1.8945 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 3.7826 0.3544 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 -0.9924 0.0346 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 -2.3065 0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 -0.1231 0.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 -1.1458 -1.5683 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1031 -1.8510 -2.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4253 -2.9725 -1.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4065 -3.6728 -2.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 -3.2555 -4.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 -2.1388 -4.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 -1.4273 -3.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 -0.2270 -4.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0202 -0.1012 -4.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 1.0207 -4.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9808 2.0137 -5.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 1.8917 -5.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 0.7769 -4.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 0.3431 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8156 0.4341 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6611 1.6589 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2981 -0.7746 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 -1.9478 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9099 1.7913 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7621 -0.7452 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 -3.3004 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9291 -4.5474 -2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -3.8058 -4.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0523 -1.8170 -5.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5675 -0.8780 -3.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7436 1.1216 -4.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 2.8877 -5.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 2.6702 -5.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 0.6827 -5.0700 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 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 32 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 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 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 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC01128295 $$$$ ZINC01131688 -OEChem-08230709443D 43 45 0 0 0 0 0 0 0999 V2000 -2.7867 3.3440 4.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 2.8636 3.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 1.7919 2.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 1.3513 1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 1.9828 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2711 3.0511 2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 3.4946 3.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 4.6630 4.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 1.4211 -0.0254 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 0.0121 0.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 2.2778 -0.2115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 1.6864 -1.3047 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 2.9835 -1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 4.0495 -1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 5.3483 -1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2116 5.5988 -2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 4.5304 -2.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 3.2080 -2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 2.1454 -2.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8418 2.3971 -2.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2495 3.6972 -3.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4078 4.7519 -2.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 6.8726 -2.4753 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 6.6681 -1.4744 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 0.1829 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 2.8157 5.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 4.4147 5.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8551 3.1491 4.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 1.2988 3.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 3.5416 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 4.3008 4.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 5.3374 3.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 5.1958 4.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2685 0.9409 -1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 3.8759 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 1.1328 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5286 1.5774 -2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2478 3.8702 -3.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7371 5.7541 -3.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 7.1466 -3.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9808 -0.7320 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 0.0941 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3095 0.3413 0.0079 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 7 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 25 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 30 1 0 0 0 0 7 8 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 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 34 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 35 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 18 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 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 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 > ZINC01131688 $$$$ ZINC01137547 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 0.0970 -0.2556 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 0.6518 1.8367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 0.7572 1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5746 0.0085 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 0.1127 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6870 0.9721 1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0707 1.7270 2.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7011 1.6229 2.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 2.3856 3.4344 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8136 2.8805 4.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 3.7179 5.4513 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2961 4.0926 6.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5682 3.5945 6.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5118 2.5490 4.9460 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8658 5.0394 7.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7242 5.3447 8.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3229 6.2255 9.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 6.8082 9.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2047 6.5072 8.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 5.6206 7.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 7.0803 8.3305 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 7.6755 10.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4007 1.1026 1.0185 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 -1.2623 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -0.2432 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 0.0468 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 -0.6599 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 -0.4753 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6550 2.3974 2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1236 2.5676 3.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3829 3.7805 7.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7035 4.8918 8.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 6.4608 10.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 5.3822 6.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7173 6.5736 8.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 7.2538 11.1558 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 23 1 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 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 31 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 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC01137547 $$$$ ZINC01149466 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 -5.6574 3.5592 3.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9388 3.2998 2.4514 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5871 3.5476 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8811 4.0336 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5463 4.2822 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8991 4.0437 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 3.5636 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9452 3.3168 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 2.8434 0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 3.8110 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 3.1056 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 1.7455 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 1.7623 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 3.1672 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 3.8484 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1108 5.2538 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 5.9401 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 5.2702 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 3.9104 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7309 3.2418 -2.7738 Br 0 0 0 0 0 0 0 0 0 0 0 0 -8.9295 4.7951 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5445 5.0244 -1.0071 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8721 5.5167 -0.9952 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 3.3199 4.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9369 4.6120 3.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5564 2.9434 3.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3783 4.2168 2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4109 4.2353 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 4.4309 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7086 4.4393 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 1.1769 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1024 1.2298 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0504 5.7863 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 7.0200 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2046 5.8389 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 3.4051 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4288 4.9791 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2475 5.6569 -1.8752 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 0 0 0 0 6 29 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 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC01149466 $$$$ ZINC01168720 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 -6.0990 -1.7145 -1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0687 -0.8558 -0.3304 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3141 -1.6380 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8603 -0.1614 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 -0.8510 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -0.1736 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 1.2036 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 1.9387 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8520 1.2494 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0460 1.9832 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0025 3.3440 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7883 4.0222 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6116 3.3430 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8696 0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 1.3473 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 0.2576 -1.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 2.1013 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 3.3530 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4352 4.0515 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 3.5149 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 2.2761 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 1.5629 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2342 0.0048 -1.9399 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 5.3783 0.6948 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5274 5.8518 1.2316 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 5.9967 0.6939 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.2840 -2.4364 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0510 -2.2437 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9846 -1.1005 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3560 -0.9685 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2615 -2.1689 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5068 -2.3572 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 -1.9309 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5376 -0.7345 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9942 1.4707 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9223 3.9060 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7807 5.1022 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 3.8816 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 2.7076 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3728 3.7731 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 4.0667 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3722 1.8634 -1.6502 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 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 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 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 13 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 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 17 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 40 1 0 0 0 0 19 20 1 0 0 0 0 19 24 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 21 42 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01168720 $$$$ ZINC01176370 -OEChem-08230709443D 45 47 0 0 0 0 0 0 0999 V2000 -4.8208 -3.7215 -1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4248 -3.9624 -2.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 -2.9730 -2.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 -3.1939 -3.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 -4.4040 -2.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5214 -5.3951 -2.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8002 -5.1726 -1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 -4.6856 -3.5938 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9535 -3.8059 -4.6944 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9214 -6.0936 -3.7099 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8178 -4.1916 -2.4117 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 -4.7951 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5063 -6.1512 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4696 -6.7435 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7159 -5.9896 1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9993 -4.6409 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 -4.0420 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3451 -2.5717 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 -1.8247 -0.3136 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 -0.4342 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 0.2752 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 1.6494 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 2.3195 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 1.6152 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 0.2409 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 4.0468 -0.8862 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 -4.0345 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9756 -4.2956 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9521 -2.6602 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2568 -2.0275 -2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9759 -2.4211 -3.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0349 -6.3420 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 -5.9454 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 -3.4830 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 -6.7405 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2478 -7.7966 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -6.4553 2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 -4.0549 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 -2.4057 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -2.2299 0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -2.2952 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -0.2472 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 2.2011 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 2.1407 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -0.3082 -0.2800 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 33 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 34 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 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 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 17 18 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 41 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 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC01176370 $$$$ ZINC01186397 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 -1.0889 -3.1455 -5.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3835 -2.8807 -4.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 -1.9990 -5.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4896 -2.1794 -3.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0022 -1.0822 -3.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 -2.7713 -2.4183 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 -2.0778 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 -2.7664 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2085 -2.0892 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 -0.7071 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1906 -0.0144 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -0.7047 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 1.3291 0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 0.0217 2.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 -0.4497 3.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 0.3398 4.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 -0.0359 6.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 0.8924 7.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 2.2363 6.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 2.6457 5.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0707 1.7162 4.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2161 1.7702 2.7871 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 -3.7736 -4.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6269 -2.1986 -5.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 -3.6528 -6.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 -3.8276 -4.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -1.8104 -5.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 -2.5063 -6.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 -1.0521 -5.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 -3.6788 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -3.8351 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -2.6266 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 -0.1746 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 1.8459 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 -1.0729 6.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 0.5758 8.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 2.9551 7.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 3.6877 5.3388 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 4 1 0 0 0 0 2 26 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 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 30 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 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 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 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 M END > ZINC01186397 $$$$ ZINC01205762 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 0.9367 7.9204 7.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 6.5741 6.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9644 6.7979 5.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 6.8079 4.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 7.0123 3.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 7.2063 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 7.2015 3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 6.9928 4.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 7.4668 0.7464 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 7.9745 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 8.1655 0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 5.9793 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 5.1742 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 5.7446 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 4.9545 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 3.5846 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 2.9706 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 3.7730 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 3.1582 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 1.8032 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 1.0137 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 1.5747 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 2.8271 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 5.7069 0.5716 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 8.4121 7.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1088 8.5499 7.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 7.7585 8.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0746 6.0824 6.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6977 5.9446 7.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 6.6556 5.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 7.0201 2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 7.3575 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 6.9847 4.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 5.6672 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 6.8176 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 3.7575 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 1.3331 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 -0.0593 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 0.9503 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 2.5437 -0.0998 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 2 28 1 0 0 0 0 2 29 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 30 1 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 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 33 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 34 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 35 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 18 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 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > ZINC01205762 $$$$ ZINC01209249 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 7.4999 -2.3897 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4788 -1.9173 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2496 -0.7926 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0360 -0.1310 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0419 -0.6056 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2833 -1.7454 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 0.0409 -0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 -0.6387 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 0.0366 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 -0.6904 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -0.0347 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 1.3297 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 2.0408 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 1.4102 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5527 2.1248 -0.5264 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 3.8959 -1.0173 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9671 -0.9595 -0.1988 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 -2.1688 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 -2.0834 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8146 -3.2382 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 -4.3867 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 -4.6304 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2165 -3.4564 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8096 0.9738 1.6656 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6876 -3.2690 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4268 -2.4303 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0182 -0.4299 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -2.1198 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 -1.6984 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 1.8361 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9387 2.1636 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 -3.5659 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5775 -2.9302 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -5.2914 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6665 -4.1228 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 -4.7188 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 -5.5514 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -3.4664 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 -3.5384 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4237 0.7842 2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 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 4 5 2 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 6 28 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 19 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 31 1 0 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC01209249 $$$$ ZINC01212528 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 1.7457 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 3.1072 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 3.8473 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 3.1683 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 1.7628 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 3.9077 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 5.2688 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 5.9581 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1117 5.2647 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 5.9942 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3944 7.2933 0.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 7.9883 0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 9.6443 0.0800 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9753 10.0450 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 10.0481 1.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7934 10.1769 -1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 10.3927 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 10.8051 -2.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4991 11.0128 -3.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8664 10.8022 -3.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5128 10.3843 -2.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 11.5371 -5.1208 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0937 7.3164 0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 1.1780 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 3.6138 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1024 1.2304 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2934 3.3941 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 5.8239 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 5.4500 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4486 7.4995 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 10.2348 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 10.9694 -2.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 10.9638 -4.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5801 10.2195 -2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 7.7049 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 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 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 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 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 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 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 35 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC01212528 $$$$ ZINC01212669 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 0.9364 7.9205 7.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 6.5741 6.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 6.7980 5.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 6.8081 4.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 7.0125 3.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 7.2064 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0972 7.2015 3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 6.9928 4.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 7.4669 0.7464 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 7.9747 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 8.1655 0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 5.9794 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 5.1742 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 5.7445 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 4.9545 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 3.5847 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 2.9707 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 3.7730 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 3.1583 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 1.8032 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 1.0137 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 1.5748 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 2.8274 0.7273 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0401 5.7740 0.5821 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8806 8.4122 7.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 8.5499 7.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 7.7586 8.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 6.0824 6.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 5.9448 7.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 6.6559 5.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 7.0204 2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 7.3574 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 6.9845 4.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 5.6673 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 6.8174 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 3.7575 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 1.3331 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 -0.0592 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 0.9504 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7694 2.5440 -0.0989 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 2 28 1 0 0 0 0 2 29 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 30 1 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 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 33 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 34 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 35 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 18 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 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > ZINC01212669 $$$$ ZINC01213513 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 -0.3254 6.3575 8.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 6.5977 7.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8789 6.5959 6.5572 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 6.7973 5.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2036 6.8080 4.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 7.0124 3.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 7.2063 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 7.2018 3.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 6.9921 4.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 7.4668 0.7464 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 7.9745 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 8.1655 0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 5.9793 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 5.1742 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 5.7447 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 4.9546 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 3.5846 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 2.9707 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 3.7730 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 3.1582 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 1.8032 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 1.0137 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 1.5747 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 2.8271 0.7265 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9008 5.7069 0.5715 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 5.3938 8.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2715 7.1488 9.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 6.3588 9.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 7.5614 6.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0265 5.8064 6.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 6.6569 5.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 7.0204 2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9939 7.3582 2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 6.9842 4.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 5.6672 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 6.8176 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 3.7575 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 1.3331 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 -0.0593 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 0.9503 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 2.5438 -0.0999 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 34 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 35 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 36 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 23 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 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC01213513 $$$$ ZINC01229000 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 2.4193 4.1182 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 3.4533 0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 2.0950 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 1.4188 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 0.0604 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 -0.6827 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 -2.0851 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 -2.7857 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 -2.1009 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -0.7446 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -0.0043 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 1.3994 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -4.2608 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -4.9201 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 -6.1380 -0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -6.7622 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2287 -6.1115 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 -8.1088 -0.0222 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4932 -8.7588 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5846 -9.9628 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8051 -10.5987 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9339 -10.0434 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8443 -8.8467 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6274 -8.2035 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4650 -10.8491 0.4594 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 3.8383 -0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 5.1969 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 3.8264 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 1.9838 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 -0.4477 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 -2.6147 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 -2.6617 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 -0.2328 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 1.9301 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 -4.7905 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4434 -8.6276 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 -10.3990 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8778 -11.5324 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7268 -8.4152 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 -7.2692 -1.0228 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 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 13 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 10 33 1 0 0 0 0 11 12 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 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 36 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC01229000 $$$$ ZINC01232573 -OEChem-08230709443D 44 46 0 0 0 0 0 0 0999 V2000 5.1748 0.0512 1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 0.0801 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 -0.6434 -0.0674 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 -2.0804 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 -2.2999 -1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 0.0375 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 -0.6488 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.0230 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3864 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 2.0728 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 1.4005 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 2.0678 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 3.4410 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8929 4.0204 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 5.4743 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 5.9768 2.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 6.3356 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 7.7188 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 8.5070 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 7.9260 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 6.5475 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 5.7443 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 4.2710 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 3.7444 -1.8357 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 3.0218 2.3640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3592 0.5260 2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 -0.9825 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 0.5895 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 -0.3947 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7661 1.1138 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5031 -2.5333 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -2.5403 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 -3.3690 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 -1.8470 -2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 -1.8399 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 -1.7080 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 -0.5106 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 3.1320 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 1.9337 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0682 1.5743 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 8.1791 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 9.5825 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 8.5503 -2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 6.0985 -2.5680 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 6 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 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 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 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 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 13 23 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 15 17 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 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > ZINC01232573 $$$$ ZINC01272733 -OEChem-08230709443D 38 41 0 0 0 0 0 0 0999 V2000 -3.4214 8.2872 -3.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1167 7.2935 -2.0288 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 7.0958 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2213 7.7547 -0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0958 7.5574 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7623 6.7028 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5550 6.0360 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 6.2301 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 5.5233 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 6.2876 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1284 7.4990 0.3034 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 5.6254 0.1819 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 7.8159 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 4.2423 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 3.5674 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 2.1728 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 1.4450 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4544 0.0909 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -0.6007 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 0.0442 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 1.4463 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 2.1578 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1581 3.5465 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 4.2180 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9715 6.4439 2.5702 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 8.2997 -3.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 8.0289 -3.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 9.2724 -2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 6.7732 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4882 8.4221 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0454 8.0718 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3014 5.3676 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 4.1138 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4394 1.9572 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3818 -0.4626 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 -1.6762 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -0.5146 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1196 1.6349 -0.2691 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 21 1 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 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 M END > ZINC01272733 $$$$ ZINC01272733 -OEChem-08230709443D 38 41 0 0 0 0 0 0 0999 V2000 -3.4214 8.2872 -3.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1167 7.2935 -2.0288 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 7.0958 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2213 7.7547 -0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0958 7.5574 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7623 6.7028 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5550 6.0360 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 6.2301 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 5.5233 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 6.2876 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1284 7.4990 0.3034 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 5.6254 0.1819 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 7.8159 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 4.2423 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 3.5674 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 2.1728 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 1.4450 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4544 0.0909 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -0.6007 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 0.0442 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 1.4463 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 2.1578 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1581 3.5465 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 4.2180 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9715 6.4439 2.5702 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 8.2997 -3.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 8.0289 -3.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 9.2724 -2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 6.7732 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4882 8.4221 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0454 8.0718 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3014 5.3676 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 4.1138 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4394 1.9572 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3818 -0.4626 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 -1.6762 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -0.5146 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1196 1.6349 -0.2691 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 21 1 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 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 M END > ZINC01272733 $$$$ ZINC01291398 -OEChem-08230709443D 45 48 0 0 0 0 0 0 0999 V2000 0.9781 2.7945 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 2.3168 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 3.0633 -1.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 2.5910 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1705 3.8883 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7461 4.1461 2.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 3.0948 3.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1698 1.7887 2.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 1.5439 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 3.3645 4.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1699 3.0898 4.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4158 3.5771 6.4640 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 4.1431 6.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 3.9365 5.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 4.3148 5.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 4.8207 6.7628 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9106 4.9867 7.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 4.6541 7.8972 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 4.1569 4.5254 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 4.6503 4.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 3.9832 3.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 4.4730 3.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9866 5.6254 4.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 6.2894 5.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7101 5.8037 5.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2592 6.1044 4.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 3.8651 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 2.2627 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 2.5961 -1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 1.2462 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 2.7230 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 4.1339 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 2.8649 -2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7774 4.7013 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 5.1597 2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5566 0.9704 3.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5359 0.5327 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8913 2.6733 4.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 5.4041 8.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2703 3.7044 3.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1388 3.0839 3.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 3.9566 3.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2478 7.1862 5.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 6.3210 5.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8175 5.7552 5.1850 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 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 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 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 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 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 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 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC01291398 $$$$ ZINC01291400 -OEChem-08230709443D 45 48 0 0 0 0 0 0 0999 V2000 0.9780 2.7980 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 2.3203 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 3.0677 -1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 2.5936 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 3.8905 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 4.1475 2.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 3.0956 3.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1701 1.7900 2.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 1.5459 1.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8633 3.3644 4.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 3.0898 4.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 3.5768 6.4630 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7781 4.1420 6.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 3.9358 5.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 4.3136 5.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 4.8187 6.7641 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 4.9845 7.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 4.6523 7.8977 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0849 4.1558 4.5263 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 4.6479 4.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 3.9804 3.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 4.4693 3.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 5.6174 4.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0069 6.2852 5.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 5.8007 5.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 7.4134 5.8969 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 3.8684 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 2.2655 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 2.6003 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5052 1.2499 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2231 4.1381 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 2.8701 -2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2883 2.7275 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 4.7040 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 5.1608 2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 0.9714 3.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5357 0.5350 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8917 2.6735 4.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 5.4013 8.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2703 3.7038 3.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 3.0810 3.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4387 3.9511 3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 5.9951 4.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 6.3189 5.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 7.2521 6.8083 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 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 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 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 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 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 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 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 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 26 45 1 0 0 0 0 M END > ZINC01291400 $$$$ ZINC01387610 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 1.6895 3.2134 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 1.8112 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3858 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -0.3961 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1241 0.7092 -0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 -1.7814 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2794 -2.7896 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7736 -4.0780 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9306 -4.3677 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5959 -3.3701 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 -2.0791 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 -0.9013 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3608 -0.4079 0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4822 -1.2725 0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 2.4072 0.0223 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6055 2.6984 1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 2.1360 2.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8114 2.3714 3.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 3.1562 4.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 3.7127 3.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 3.4863 2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9961 3.4437 6.1776 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8045 3.5559 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 3.3058 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 3.8216 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 -2.5637 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 -4.8609 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 -5.3766 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4988 -3.6020 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 -1.3011 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0182 -1.9718 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3330 -0.8130 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 1.5192 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 1.9391 4.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5658 4.3250 3.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3559 3.9214 1.5534 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 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 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 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 33 1 0 0 0 0 16 17 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 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 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 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > ZINC01387610 $$$$ ZINC01387614 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 1.5583 1.2133 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1022 1.8194 2.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 2.2436 3.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 2.2198 2.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 1.8135 1.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6872 2.5906 3.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0286 2.3081 4.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2740 2.6611 4.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1870 3.2831 4.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8557 3.5608 2.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6111 3.2179 2.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 2.6370 4.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 2.6081 5.2155 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 2.9871 6.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6147 1.6527 2.7562 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6759 -0.0591 3.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 -0.8260 3.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 -2.1673 3.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 -2.7481 3.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9268 -1.9885 3.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 -0.6469 3.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 0.3046 3.5670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 1.8179 5.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5380 2.4471 5.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1622 3.5532 4.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5725 4.0466 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3533 3.4355 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 2.9502 5.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 2.9331 6.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 -0.3736 2.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 -2.7637 3.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 -3.7975 4.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8641 -2.4454 4.1371 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 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 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 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 33 1 0 0 0 0 16 17 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 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 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 M END > ZINC01387614 $$$$ ZINC01387626 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 1.6895 3.2134 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 1.8112 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3858 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -0.3961 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1241 0.7092 -0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 -1.7814 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 -2.7896 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -4.0783 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -4.3680 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 -3.3702 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 -2.0791 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 -0.9013 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -0.4079 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4822 -1.2725 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 2.4072 0.0223 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6055 2.6984 1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 2.1359 2.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 2.3703 3.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 3.1554 4.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7601 3.7122 3.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 3.4863 2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 3.4684 6.3299 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8045 3.5559 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 3.3058 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 3.8216 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3786 -2.5636 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 -4.8613 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 -5.3771 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4987 -3.6021 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6287 -1.3010 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0182 -1.9718 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3330 -0.8130 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 1.5195 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 1.9370 4.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5659 4.3245 3.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 3.9217 1.5535 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 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 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 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 33 1 0 0 0 0 16 17 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 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 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 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > ZINC01387626 $$$$ ZINC01418512 -OEChem-08230709443D 37 40 0 0 0 0 0 0 0999 V2000 -3.2398 -1.0027 -5.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 -1.2395 -4.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 -2.2546 -4.1013 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5203 -2.3019 -2.9142 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7631 -1.3280 -2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 -0.2220 -3.0825 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2842 -1.1687 -0.3578 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 -2.7395 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8336 -2.8242 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -4.1580 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -4.3112 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 -5.5725 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 -6.6881 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 -6.5531 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 -5.2880 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -5.1338 0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 -2.8708 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 -3.9198 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 -3.8328 -0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6718 -1.6072 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 -1.3743 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 -0.2343 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2413 0.6716 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 0.4440 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 -0.6892 1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4867 -0.5518 -6.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5626 -1.9526 -6.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0954 -0.3325 -5.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 -3.4452 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3655 -5.6943 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9077 -7.6720 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 -7.4285 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 -2.0831 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 -0.0508 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8532 1.5606 0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 1.1549 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 -0.8655 1.9990 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 6 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 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 20 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 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 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 24 2 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 M END > ZINC01418512 $$$$ ZINC01418512 -OEChem-08230709443D 37 40 0 0 0 0 0 0 0999 V2000 -3.2398 -1.0027 -5.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 -1.2395 -4.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 -2.2546 -4.1013 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5203 -2.3019 -2.9142 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7631 -1.3280 -2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 -0.2220 -3.0825 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2842 -1.1687 -0.3578 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 -2.7395 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8336 -2.8242 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -4.1580 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -4.3112 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 -5.5725 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 -6.6881 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 -6.5531 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 -5.2880 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -5.1338 0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 -2.8708 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 -3.9198 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 -3.8328 -0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6718 -1.6072 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 -1.3743 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 -0.2343 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2413 0.6716 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 0.4440 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 -0.6892 1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4867 -0.5518 -6.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5626 -1.9526 -6.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0954 -0.3325 -5.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 -3.4452 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3655 -5.6943 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9077 -7.6720 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 -7.4285 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 -2.0831 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 -0.0508 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8532 1.5606 0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 1.1549 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 -0.8655 1.9990 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 6 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 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 20 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 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 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 24 2 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 M END > ZINC01418512 $$$$ ZINC01463260 -OEChem-08230709443D 42 45 0 1 0 0 0 0 0999 V2000 3.5198 -1.8181 3.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2451 -0.7694 2.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -0.3827 1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 0.6163 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 0.7282 0.6207 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -0.0334 1.4037 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 1.3350 -0.1329 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1773 0.0361 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5665 1.9499 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 3.2533 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 4.0481 2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 3.5365 3.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0167 2.2309 2.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 1.4376 1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 1.5303 4.1903 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 1.4167 -1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1544 2.3664 -2.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 2.6875 -3.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9591 2.0544 -3.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6132 2.3604 -4.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 1.7052 -5.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2834 0.7647 -4.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6711 0.4827 -3.1563 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5293 1.0874 -2.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8722 0.7765 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -0.1513 -0.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 -1.9006 3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 -1.5341 4.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1272 -2.7780 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 -0.7498 1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 2.0012 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 3.6518 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 5.0675 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9784 4.1560 3.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8473 0.4180 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 2.8555 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 3.4258 -3.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 3.0924 -5.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 1.9163 -6.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2046 0.2544 -4.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 0.2124 -0.1108 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 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 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 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 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 15 36 1 0 0 0 0 17 26 2 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 19 38 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 42 1 0 0 0 0 M END > ZINC01463260 $$$$ ZINC01491167 -OEChem-08230709443D 37 40 0 0 0 0 0 0 0999 V2000 5.7793 9.1449 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 7.7999 -0.4344 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0379 6.6913 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3395 6.8661 -0.6826 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1630 5.8318 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6537 4.5517 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2758 4.3975 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5076 5.4842 -0.3896 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6807 3.0476 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 1.9206 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 0.6643 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 0.4617 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 1.6413 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 2.9163 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 1.0792 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 -0.2469 0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 -0.5700 0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 1.7931 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 2.9229 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 3.5824 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 3.1351 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 2.0164 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 1.3438 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 3.9757 0.0529 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5056 9.3076 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2722 9.2437 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 9.8841 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 7.6862 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2219 5.9864 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 3.6911 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 2.0625 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7063 -0.1802 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 3.7895 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 3.2754 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 4.4523 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 1.6703 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 0.4717 -1.4157 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 2 28 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 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 2 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 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 17 2 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 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 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 34 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 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC01491167 $$$$ ZINC01495591 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 -1.3915 3.6917 6.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 4.7292 5.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5595 5.9150 6.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 6.8428 5.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 6.5710 4.4056 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 5.4273 3.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7453 4.5171 4.4039 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1256 5.1063 2.1926 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5608 3.4521 1.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3166 2.3899 2.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8743 1.0938 2.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 0.8520 1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 1.9143 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 3.2103 1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2253 -0.4619 1.4433 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 -0.9475 -0.0297 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 -2.3386 0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 -0.0058 -0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 -0.7775 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8544 0.1304 -2.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 0.2635 -3.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0242 -0.5112 -3.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1312 -1.4191 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 -1.5528 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 -2.6983 0.2348 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 8.1457 6.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 2.9545 6.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 3.1966 5.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7489 4.1738 7.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 6.1116 7.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2502 2.5779 2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4619 0.2678 2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 1.7265 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 4.0362 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2545 -1.0881 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 0.7355 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 0.9727 -3.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8299 -0.4067 -3.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0205 -2.0239 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6343 8.0235 6.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9065 8.4387 6.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8535 8.9173 5.5322 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 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 7 1 0 0 0 0 6 8 1 0 0 0 0 8 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 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 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 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC01495591 $$$$ ZINC01501603 -OEChem-08230709443D 43 45 0 0 0 0 0 0 0999 V2000 -5.6800 -0.0252 7.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6297 -1.1170 7.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3286 -2.4516 6.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7585 -1.2390 8.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 -0.7578 5.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 -1.5419 5.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 -0.8111 4.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -1.0961 3.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 -0.1668 2.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 1.0499 2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 1.3373 3.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 0.4150 4.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8389 0.4157 5.2763 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4553 1.1401 5.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 -0.4457 1.5206 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 -1.5248 0.2934 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -2.6977 0.8932 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 -1.5424 -0.4971 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -0.8541 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7225 -1.2372 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7239 -0.7070 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4101 0.1985 -2.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 0.5772 -2.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 0.0508 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 0.8598 -3.3114 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.3007 0.0617 6.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3054 -0.2851 8.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1821 0.9256 7.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5804 -3.2295 6.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9541 -2.7115 7.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9493 -2.3647 5.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2606 -0.2882 8.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3839 -1.4989 9.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0103 -2.0169 8.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5252 -2.5254 5.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -2.0369 3.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 1.7716 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 2.2812 3.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 -0.0069 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9668 -1.9475 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7505 -1.0031 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8492 1.2844 -3.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 0.3466 -1.8743 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 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 35 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 36 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 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 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 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 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC01501603 $$$$ ZINC01504555 -OEChem-08230709443D 44 47 0 0 0 0 0 0 0999 V2000 -0.1713 -0.0051 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 1.5003 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 2.0885 0.1822 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 3.4068 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 4.1818 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 3.5160 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 2.1846 -0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 4.2812 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5463 5.3085 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 6.0194 -1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8260 5.7171 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7628 4.6978 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5936 3.9735 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5315 2.9717 1.4082 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9764 6.4218 -0.7602 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0107 7.3795 -1.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0762 5.6620 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 6.3306 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6318 8.0241 -0.2081 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 7.6709 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 6.3491 0.8507 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5775 8.6072 1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 8.1170 2.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 8.9960 3.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1704 10.3605 3.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2312 10.8528 2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 9.9846 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 -0.3863 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 -0.3215 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 -0.3964 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1201 3.8762 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6861 5.5458 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7713 6.8144 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6273 4.4661 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 3.2577 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 8.1710 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7591 6.8895 -2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0103 7.8085 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 5.9419 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6488 7.0520 2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0518 8.6180 3.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 11.0443 3.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 11.9190 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 10.3701 0.7985 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 7 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 31 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 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 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 39 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 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC01504555 $$$$ ZINC01506672 -OEChem-08230709443D 43 46 0 0 0 0 0 0 0999 V2000 4.1085 7.9786 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4571 7.4625 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 5.9454 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 5.2887 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 3.8879 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 3.1712 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 1.7819 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 1.7513 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 3.1359 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 3.8465 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3812 1.0583 0.0187 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 5.2504 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7153 5.9987 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9284 5.4040 1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8421 6.0431 2.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5582 7.3065 2.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3336 7.9116 2.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3998 7.2455 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 7.8707 1.1421 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0364 9.2445 2.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9749 9.8341 3.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1784 9.1560 3.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0057 9.7010 4.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4509 7.9392 3.3301 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 8.0056 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5372 7.6328 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 9.0685 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 7.6024 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2013 3.4156 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 1.2547 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 3.6604 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0771 4.9263 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 4.2261 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1797 5.2470 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1589 4.4229 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 5.5628 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1049 9.7414 2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7989 10.8169 3.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 7.6485 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 9.0953 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4407 7.6601 -0.7222 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 20 1 0 0 0 0 2 3 1 0 0 0 0 2 26 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 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 12 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 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 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 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 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC01506672 $$$$ ZINC01508244 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 8.9628 12.4988 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0364 11.4108 -0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7135 11.7263 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3179 13.0549 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 13.3837 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 12.3928 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 11.0492 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7587 10.7169 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1431 9.4133 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 9.9871 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 8.7398 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 7.7302 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 6.4354 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 6.1432 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 5.3776 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 4.0282 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 3.1726 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 1.7542 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 1.7371 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 3.1168 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 3.8192 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 5.5438 0.0278 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 3.3639 -0.0173 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.9808 12.1092 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7996 13.1137 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8148 13.1034 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0624 13.8373 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 14.4214 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 12.6551 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 9.0380 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 10.2463 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8241 7.9630 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 1.2074 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 1.1753 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 3.6427 0.0417 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 0 0 0 0 6 30 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 9 31 1 0 0 0 0 10 11 2 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 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 24 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 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 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 M END > ZINC01508244 $$$$ ZINC01515848 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 -0.0376 1.2098 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 1.8059 1.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0643 1.4038 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6036 0.4543 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8932 0.0368 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6882 0.5729 1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0322 0.1458 1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7840 0.6859 2.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1769 1.6859 3.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8312 2.1765 4.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9003 2.0630 3.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 1.5358 2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 1.9444 2.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1908 0.2653 2.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9381 0.8025 3.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4918 -0.0473 3.7454 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.9920 -1.0302 2.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7396 -0.6439 2.1773 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7251 -1.9537 1.6105 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0109 -2.3126 2.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3146 -2.3574 3.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5862 -2.7068 3.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5549 -3.0230 2.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2527 -2.9846 1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9841 -2.6301 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7969 -3.3692 3.2596 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 0.1309 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 1.6182 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 1.4256 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9952 0.0431 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3036 -0.7024 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4548 -0.5933 1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4097 2.6828 2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6653 1.5384 4.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3465 -2.3513 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5582 -2.1147 4.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8240 -2.7378 4.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0098 -3.2316 0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7490 -2.5996 0.0363 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 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 14 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 12 13 1 0 0 0 0 13 33 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 15 34 1 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 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 26 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC01515848 $$$$ ZINC01518111 -OEChem-08230709443D 44 47 0 0 0 0 0 0 0999 V2000 8.6109 2.2144 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5605 3.4618 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3618 4.1375 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1967 3.5598 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2561 2.3027 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4607 1.6360 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9091 4.2773 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8819 5.4897 0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6529 3.5200 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 4.1787 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 3.4731 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 2.0998 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 1.4401 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 2.1461 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 1.3421 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 1.9162 -0.7035 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 0.0163 -0.9965 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0973 -0.6948 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 -0.2591 -1.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -1.0659 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 -2.3731 -1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 -2.3904 -1.4914 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0348 -3.4965 -1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4436 -3.0302 -1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6964 -1.6485 -2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8304 -0.5988 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5524 1.6899 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4618 3.9071 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3239 5.1111 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 1.8521 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5074 0.6622 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 5.2412 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 3.9824 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 0.3770 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 1.6366 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 -0.4412 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0235 -3.7664 -2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7471 -4.3575 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5130 -2.9686 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1850 -3.7362 -1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7478 -1.3875 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4488 -1.6732 -3.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1601 -0.4811 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9162 0.3531 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 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 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 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 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 35 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 36 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 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 23 24 1 0 0 0 0 23 37 1 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 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 26 44 1 0 0 0 0 M END > ZINC01518111 $$$$ ZINC01567141 -OEChem-08230709443D 44 47 0 0 0 0 0 0 0999 V2000 -3.4579 6.3183 5.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6449 6.2442 3.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 5.0814 3.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 4.0641 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 4.9901 1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 3.9453 1.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 6.1324 1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 7.2935 2.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 7.3066 3.3799 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 8.5124 1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 9.1773 2.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 10.3090 2.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 10.7914 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 10.1382 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 9.0027 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 12.2206 0.4783 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 6.0886 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 5.4222 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 4.0563 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 3.2823 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 1.9628 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4745 1.3619 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 2.0798 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 3.4464 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 4.2189 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1996 5.5391 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 6.1430 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 7.4646 1.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 6.0378 5.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8235 7.3357 5.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 5.6347 4.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4294 8.8048 3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 10.8224 2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 10.5187 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 8.4944 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 7.1041 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 5.5234 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 3.7337 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 1.3715 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 0.3118 -0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 1.6015 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 3.7657 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0098 6.1295 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 7.6536 2.1810 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 9 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 17 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 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 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 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 34 1 0 0 0 0 15 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 27 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 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 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 M END > ZINC01567141 $$$$ ZINC01586208 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 -2.4630 -2.8747 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 -2.1023 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2043 -0.7389 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0042 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.4013 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 2.0913 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 1.4266 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 0.0641 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 -0.6736 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2827 -2.1489 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 -2.7896 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4867 -4.5076 -0.0452 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 -4.2690 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 -2.9587 -0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 -5.2188 -0.0558 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 -4.8212 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9154 -3.6133 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2345 -3.2199 -0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2450 -4.0353 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9313 -5.2443 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6124 -5.6371 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5440 -3.6493 -0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7945 -2.3924 -1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3979 -0.0885 0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 -3.0783 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2310 -2.2881 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 -3.8162 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 1.9313 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 3.1710 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 1.9967 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3885 -0.4425 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0411 -6.1605 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1289 -2.9801 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4796 -2.2787 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7187 -5.8785 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3683 -6.5783 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4054 -2.4137 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3011 -1.5988 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8682 -2.2060 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7436 0.1147 -0.8509 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 11 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 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 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 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 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 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 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC01586208 $$$$ ZINC01656638 -OEChem-08230709443D 43 47 0 0 0 0 0 0 0999 V2000 -8.5178 7.5828 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5700 6.1548 0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3820 5.4939 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1977 6.2220 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9761 5.5692 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9581 4.1641 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7206 3.4789 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 4.2058 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 3.5141 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3103 2.1163 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 1.3931 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 2.0680 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0087 1.3821 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1226 2.0705 0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1554 3.4154 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3763 4.1079 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5505 3.4208 0.0655 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1031 3.0852 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0647 -0.3529 0.0243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3892 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 2.0972 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3834 1.4158 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 0.0327 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.6752 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 5.6753 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5626 6.3369 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 6.2868 0.0539 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8241 7.2861 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9856 7.9222 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9966 7.9321 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5315 7.9834 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2303 7.3015 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 4.0547 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4766 0.3133 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0366 2.5403 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3976 2.4615 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2966 3.9977 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 3.1771 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 1.9635 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 -0.4965 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 -1.7551 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -0.5577 0.0083 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 16 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 28 1 0 0 0 0 5 6 1 0 0 0 0 6 15 2 0 0 0 0 6 7 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 26 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 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 M END > ZINC01656638 $$$$ ZINC01713694 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 -1.7869 3.9470 -5.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 3.4009 -4.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1897 2.1367 -4.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 1.6358 -2.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5539 2.3987 -1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 3.6648 -2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 4.1640 -3.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4581 1.7602 -0.1249 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 0.7737 -0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3864 2.8821 0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 1.6585 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 2.9763 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 3.6604 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 3.0378 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 1.7272 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 1.0253 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1626 -0.3846 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6802 -1.3583 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5725 -2.6677 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9539 -3.0166 -2.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 -2.0555 -2.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 -0.7419 -2.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1803 3.9862 -0.8097 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 4.4788 -5.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 4.6322 -5.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 3.1249 -6.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6274 1.5405 -4.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 0.6482 -2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 4.2626 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7657 5.1516 -3.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 0.0180 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 3.4673 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 4.6856 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 1.2454 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 -1.0879 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 -3.4222 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8725 -4.0434 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 -2.3336 -3.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9233 0.0077 -3.2088 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 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 32 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 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 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 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > ZINC01713694 $$$$ ZINC01735448 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 -5.8632 11.4725 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 12.0904 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 11.0375 -0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1745 11.4161 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8872 12.5938 -0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 10.4016 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 10.7927 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 9.8465 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 8.4974 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4434 8.1042 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 9.0457 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 7.5400 0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 6.3141 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 5.8859 1.2595 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 4.7233 1.7433 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 3.8624 1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 4.8574 0.7387 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 2.4751 2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5515 1.8916 2.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 0.5963 3.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8221 -0.1250 3.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 0.4464 2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 1.7425 1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 2.4586 1.0594 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.6111 12.2629 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 10.7921 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9952 10.9224 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3469 12.7709 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 12.6405 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 11.8389 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 10.1479 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 7.0567 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 8.7404 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 7.7299 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 2.4514 3.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 0.1439 3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 -1.1387 3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7794 -0.1218 2.2178 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 2 28 1 0 0 0 0 2 29 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 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 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 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 17 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 18 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 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 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 M END > ZINC01735448 $$$$ ZINC01788846 -OEChem-08230709443D 44 47 0 0 0 0 0 0 0999 V2000 1.6516 3.4970 -1.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 2.0451 -1.8741 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6586 1.4976 -0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 2.1906 -0.1241 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8298 0.0356 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 -0.6059 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 -2.0131 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.8429 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 -4.1247 0.1545 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3123 -4.2067 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 -2.9002 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1943 -2.6819 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0540 -3.7557 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5541 -5.0474 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1953 -5.2769 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 -5.2767 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -5.6611 1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 -6.5812 2.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 -6.9305 3.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2887 -6.3670 4.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4681 -5.4505 3.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 -5.0979 2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0932 -0.7180 -1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 -1.9323 -2.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 -0.0357 -2.8496 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 1.2714 -2.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 2.0678 -3.9748 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 3.7612 -2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 3.8200 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 3.9901 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 -0.0270 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 -2.5122 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5854 -1.6764 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1209 -3.5898 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2358 -5.8816 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8165 -6.2871 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 -5.0165 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 -6.1160 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 -7.0245 1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9908 -7.6463 4.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1013 -6.6424 5.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 -5.0102 4.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -4.3822 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 0.9470 -4.7067 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 26 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 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 16 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 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 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 16 37 1 0 0 0 0 16 38 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 39 1 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 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC01788846 $$$$ ZINC01820202 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 0.9125 -1.9734 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 -0.4906 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2012 0.1591 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2661 1.5196 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 2.2340 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 1.5901 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 0.2238 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 -0.4325 0.0294 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8661 -0.9508 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 -0.8574 -2.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 -1.6331 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7061 -2.1933 -2.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8491 -2.9998 -2.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4372 -3.4575 -3.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6349 -4.3027 -3.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1715 -4.6447 -2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2989 -5.4347 -1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8946 -5.8985 -3.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3677 -5.5696 -4.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2439 -4.7763 -4.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8856 -1.6951 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9718 -2.2438 0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3127 -1.1338 1.2436 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -0.5417 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 0.1565 2.6536 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 -2.5126 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 -2.2628 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0465 -2.2173 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -0.3961 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 2.0255 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 3.2966 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 2.1477 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 -2.0069 -3.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2629 -3.2580 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0233 -3.1993 -4.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7054 -4.2874 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7166 -5.6957 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7756 -6.5203 -3.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8389 -5.9355 -5.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8344 -4.5204 -5.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5061 -0.1680 3.5624 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 7 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 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 24 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 12 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 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 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 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 40 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 24 25 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC01820202 $$$$ ZINC01837502 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 -3.8294 3.0088 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 3.7612 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5079 5.1029 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 5.7828 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 6.9859 0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 5.1364 0.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 3.8061 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 3.0654 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 1.6810 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 1.0419 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 1.7535 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 3.1412 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 3.5673 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 2.4457 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 1.3834 -0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7772 2.3966 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4705 3.4985 0.0595 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8828 3.4414 0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 1.0959 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9480 -0.0515 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5942 -1.2607 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7655 -1.3341 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2912 -0.1967 -1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6498 1.0164 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5776 -2.8574 -0.6653 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 4.9675 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1726 2.9879 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 1.9886 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5753 3.5056 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 5.6465 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1174 1.1174 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 -0.0245 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 4.3073 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 0.0056 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1882 -2.1508 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2047 -0.2595 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0604 1.9028 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2395 5.1438 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0299 5.0876 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 5.6837 0.0409 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 8 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 2 0 0 0 0 4 6 1 0 0 0 0 6 7 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 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 33 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > ZINC01837502 $$$$ ZINC01912304 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 9.5734 4.7127 -2.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0598 4.7302 -1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7320 6.1682 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8170 3.8839 -1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 3.3242 -2.3783 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1883 3.7519 -0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 3.0617 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 1.6774 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8377 0.9742 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 1.6462 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6189 3.0315 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 3.7399 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 3.7116 -0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 4.9396 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 5.7049 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 5.2604 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 6.0414 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 7.2735 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 7.7338 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 6.9572 1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 7.3612 1.8773 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3756 6.6122 1.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 5.4357 1.2341 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7139 5.4428 -0.8153 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.8069 5.1126 -3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4724 5.3249 -3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8070 3.6883 -3.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8264 4.3304 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9655 6.5680 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3661 6.1806 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6310 6.7803 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9657 1.1493 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8482 -0.1027 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 1.0941 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8032 4.8173 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5948 3.3201 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0305 4.3067 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0207 7.8734 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 8.6913 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 6.9699 2.3274 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 2 4 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 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 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 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 14 23 2 0 0 0 0 14 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 37 1 0 0 0 0 17 18 1 0 0 0 0 17 24 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 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 M END > ZINC01912304 $$$$ ZINC01915551 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 -1.3534 -0.3091 -1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 0.0620 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 1.2620 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0339 1.3914 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 2.5248 1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 2.4096 2.6392 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1609 1.2719 2.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 0.1866 2.1231 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 0.2136 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 -0.9745 0.2425 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 3.7350 1.7053 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 4.8547 2.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 5.0266 2.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 6.1333 3.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 7.0684 3.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 6.8949 3.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3467 5.7910 2.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 8.1555 4.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 2.4241 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 3.3333 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3644 4.4104 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 4.5951 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 3.6993 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1295 2.6155 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 -0.1347 -2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -1.3623 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 0.3012 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0039 1.2294 3.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0295 3.8073 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 4.2966 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1155 6.2692 3.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 7.6232 3.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 5.6561 2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 8.0190 5.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 3.1928 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0719 5.1131 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1788 5.4419 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8561 3.8486 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 1.9168 1.2887 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 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 19 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 7 8 2 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 11 12 1 0 0 0 0 11 29 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 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 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 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC01915551 $$$$ ZINC01965569 -OEChem-08230709443D 41 44 0 0 0 0 0 0 0999 V2000 -4.0269 1.0612 -7.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 2.3669 -6.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7183 2.8221 -5.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0056 4.0814 -5.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 4.5444 -4.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3864 3.7489 -3.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 2.4904 -3.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 2.0268 -5.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7128 4.2175 -2.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 5.5677 -2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 6.0711 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 5.3636 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 6.0716 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 7.7434 0.6751 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 7.4611 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 8.2250 -1.9687 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 7.6997 -3.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 6.4054 -3.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 3.8984 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 3.3547 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1498 1.9894 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0545 1.1612 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2202 1.6947 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4061 3.0584 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 0.8014 0.8204 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2247 -0.4022 0.9116 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 1.2700 0.8737 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.6207 0.8215 -8.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 1.0357 -7.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2285 0.3303 -6.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7485 4.7000 -5.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5654 5.5249 -3.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 1.8730 -3.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 1.0465 -5.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4377 3.5960 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 5.7095 2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 8.3418 -3.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 4.0006 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1424 1.5667 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 0.0934 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 3.4738 0.5877 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 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 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 18 2 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 14 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 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 19 24 2 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 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01965569 $$$$ ZINC02067909 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 3.4896 7.6849 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 6.1691 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 5.5143 0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 4.1541 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 3.4674 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 2.0830 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 1.3724 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 2.0518 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 3.4538 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 4.1242 0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 1.2995 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -0.7046 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2069 -0.3304 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 -1.0266 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5791 -2.1114 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 -2.4940 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 -1.7842 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7601 -3.6403 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9508 -4.2879 -1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9416 -3.8497 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0061 -4.4395 -0.7095 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 -2.8001 0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.5183 -0.0115 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9232 7.9796 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 7.9706 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 8.1844 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2636 5.8744 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2476 5.8834 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5678 4.0153 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 1.5568 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 4.3135 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 1.8267 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0703 0.5110 1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1822 -0.7298 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 -2.0733 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 -3.9599 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 -5.1356 -2.3019 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 2 28 1 0 0 0 0 2 29 1 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 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 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 9 10 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 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 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 23 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 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > ZINC02067909 $$$$ ZINC02092107 -OEChem-08230709443D 46 49 0 0 0 0 0 0 0999 V2000 -5.6925 0.4388 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1258 1.8352 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8152 2.9827 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9741 4.0321 0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 3.6211 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7051 2.2113 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5168 1.4946 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 2.1835 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 1.4583 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 2.1805 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 3.5904 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 4.2257 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 4.2499 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 3.5937 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 4.2988 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 1.4786 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 1.2502 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2249 0.5483 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 0.2592 -0.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 0.2418 -2.6496 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0912 -0.3257 -2.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 -1.2031 -1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7377 -1.7659 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6216 -1.4478 -2.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2448 -0.5700 -3.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9814 -0.0072 -3.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 0.8509 -4.6621 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -0.0483 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8379 0.1090 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0001 -0.2359 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6494 0.4334 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8927 3.0552 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 0.4147 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 5.3787 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 2.0937 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 0.5186 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 0.6352 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 2.2102 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 0.4143 -3.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7887 -1.4491 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0358 -2.4517 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6087 -1.8858 -2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9375 -0.3233 -4.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 -0.4187 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -0.4274 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 -0.3885 -0.5248 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 6 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 5 15 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 33 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 16 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 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 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 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC02092107 $$$$ ZINC02206110 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 2.5187 1.8221 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 2.2667 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 3.6440 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 4.8990 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 6.0280 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 5.9343 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 4.7048 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 3.5431 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 2.2322 -0.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 1.4723 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -0.0036 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 -0.6545 -0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 -1.9832 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 -2.6630 -0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1224 -2.0150 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 -0.6862 -0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3087 -2.7234 0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 -4.1170 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 -4.7518 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 -6.1282 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2568 -6.8754 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3229 -6.2466 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 -4.8693 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4992 -4.1851 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 -7.1885 0.9235 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 -2.6579 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8624 1.7065 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 2.5694 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 0.8688 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 4.9773 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 6.9993 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 6.8349 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 4.6442 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1532 -2.2539 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 -4.1693 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 -6.6219 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 -7.9517 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2670 -3.9528 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9151 -4.8446 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1535 -3.2629 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 -3.6277 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 -2.1621 -0.0196 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 10 2 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 30 1 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 6 32 1 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 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 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 34 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 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC02206110 $$$$ ZINC02207418 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 6.1434 0.2258 4.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2286 1.5779 4.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0918 2.1352 3.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 3.4444 3.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9504 4.0112 2.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 3.2703 2.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 1.9616 3.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 1.3944 3.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6062 3.8442 2.0954 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 3.0535 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 1.7422 1.3196 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 1.0966 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 -0.1127 0.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4443 1.9201 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5813 1.5471 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6675 2.5179 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7742 2.1866 -1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7909 3.1007 -1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7147 4.3486 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 4.6856 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5977 3.7804 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9975 5.4956 -1.1639 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 3.5433 0.7824 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8385 -0.4167 3.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1172 -0.0952 4.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4095 0.1581 5.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0172 4.0206 3.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9603 5.0306 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8501 1.3862 3.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 0.3752 3.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 4.8016 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 0.5366 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8329 1.2159 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6473 2.8451 -2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5675 5.6602 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 4.0445 0.6398 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 10 1 0 0 0 0 9 31 1 0 0 0 0 10 23 1 0 0 0 0 10 11 2 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 15 2 0 0 0 0 14 23 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 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 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 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > ZINC02207418 $$$$ ZINC02212028 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 1.8690 -4.3604 2.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 -3.1826 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9182 -2.2467 1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 -1.0688 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -0.1470 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 -0.4066 1.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 1.7661 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 3.1462 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 3.9449 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4169 3.3751 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5514 1.9846 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 1.1823 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8836 1.7228 -0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 2.8519 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6720 3.8774 -0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0088 2.9814 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8122 1.8445 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1843 1.9697 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7695 3.2233 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9742 4.3568 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6003 4.2403 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7771 6.0604 -0.4567 Br 0 0 0 0 0 0 0 0 0 0 0 0 -11.1225 3.3417 -0.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 -5.0272 2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7047 -3.9881 3.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 -4.9052 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -3.5549 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0114 -2.6378 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 -1.8743 2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 -2.7915 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 -1.4412 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 -0.5240 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 1.2148 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 3.5935 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 5.0141 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 0.1116 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3583 0.8689 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8058 1.0913 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9826 5.1214 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5188 3.2865 -1.0532 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 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 4 33 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 34 1 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 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 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 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 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 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 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC02212028 $$$$ ZINC02223560 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 -0.2440 -3.0834 1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 -2.2467 1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 -3.1157 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 -1.0688 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -0.1470 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -0.4066 1.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 1.7661 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 3.1462 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 3.9448 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 3.3751 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 1.9845 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 1.1822 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8837 1.7227 -0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 2.8518 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6721 3.8773 -0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0088 2.9813 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8122 1.8444 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1843 1.9695 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7696 3.2231 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9742 4.3566 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6004 4.2401 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7772 6.0602 -0.4565 Br 0 0 0 0 0 0 0 0 0 0 0 0 -11.1226 3.3415 -0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 -3.9225 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 -2.4643 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -3.4594 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 -1.8707 2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 -2.5196 2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 -3.9548 2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 -3.4917 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 -1.4412 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 -0.5240 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 1.2148 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 3.5935 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 5.0141 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 0.1115 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3583 0.8687 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8058 1.0911 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9827 5.1212 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5189 3.2862 -1.0531 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 2 4 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 4 33 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 34 1 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 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 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 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 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 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 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC02223560 $$$$ ZINC02230305 -OEChem-08230709443D 43 46 0 0 0 0 0 0 0999 V2000 -7.4855 5.5707 1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0535 6.0730 1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4480 6.2937 0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1655 6.7446 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 6.9692 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 7.4221 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 7.6626 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 7.4374 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5176 6.9797 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5231 7.6873 -2.4409 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1032 7.4897 -3.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 8.0906 -2.4454 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2300 8.1276 0.0385 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 7.3676 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 8.2034 0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 9.4145 0.0318 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1883 9.4281 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8421 10.8573 0.0601 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 5.8938 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 5.2714 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 3.9122 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 3.1670 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 1.7639 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 1.7466 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 3.1065 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 3.8521 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 5.1875 0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4694 4.6363 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9473 5.4025 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0598 6.3155 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4792 5.3283 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0696 7.0074 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0098 6.7860 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 7.5926 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 6.8045 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9993 11.0609 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 5.8699 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 3.4173 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1030 1.2323 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 1.1786 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 3.6114 0.0437 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 2 32 1 0 0 0 0 2 33 1 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 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 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 36 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 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 18 37 1 0 0 0 0 19 28 2 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 21 39 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC02230305 $$$$ ZINC02239526 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 0.9188 -2.2467 1.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 -1.0687 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4087 -1.5913 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 -0.3039 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 -0.1471 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9767 -0.4068 1.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1585 1.7660 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0336 3.1461 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 3.9446 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 3.3747 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5516 1.9841 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4104 1.1820 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8837 1.7222 -0.0419 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5378 2.8512 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6724 3.8768 -0.2624 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0091 2.9805 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8123 1.8435 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1844 1.9684 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7699 3.2220 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9746 4.3556 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6008 4.2393 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7778 6.0592 -0.4556 Br 0 0 0 0 0 0 0 0 0 0 0 0 -11.1228 3.3402 -0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 -2.7916 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -2.9133 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7545 -1.8744 2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5935 -0.7521 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 -2.2579 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 -2.1362 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 0.0684 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 -0.9705 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 0.5353 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 1.2149 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 3.5935 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0503 5.0139 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 0.1113 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3582 0.8679 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8058 1.0900 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9832 5.1205 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5192 3.2850 -1.0522 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 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 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 34 1 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 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 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 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 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 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 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC02239526 $$$$ ZINC02260698 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 -0.6134 1.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.7505 -1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 -2.2334 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -2.9114 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 -4.2544 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 -4.9695 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1224 -6.3516 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0466 -7.0098 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 -6.3321 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3192 -4.9926 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 -4.2806 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 -2.8933 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 -2.2157 -0.8165 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 -2.1235 -1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 -2.6341 -2.9902 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2577 -1.4021 -2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8119 -0.8190 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0097 -0.1417 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6689 -0.0487 -2.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1273 -0.6297 -3.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9273 -1.3048 -3.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1799 0.8001 -2.3431 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 -4.8987 -0.7941 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 1.8490 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 1.8639 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 1.8543 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 -0.5173 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -0.4720 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 -2.3668 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0589 -6.8896 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 -8.0728 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 -6.8774 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 -4.4804 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3013 -0.8950 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4371 0.3135 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6458 -0.5535 -4.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5058 -1.7571 -4.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 -5.2421 -1.6589 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 2 0 0 0 0 2 4 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 14 2 0 0 0 0 5 6 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 7 25 1 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 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 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 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 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 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC02260698 $$$$ ZINC02278211 -OEChem-08230709443D 41 45 0 0 0 0 0 0 0999 V2000 3.4412 3.6481 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 2.2107 0.4633 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 1.4584 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 2.0518 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 1.3799 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 -0.0001 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2582 -0.6522 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 0.0171 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.9567 -0.1411 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 -2.0404 -0.3875 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -1.9782 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 -2.8283 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -4.1973 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 -4.9835 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -4.4260 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 -3.0822 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -2.2567 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -0.8153 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 -0.3439 -0.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 2.0742 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 1.9685 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6668 1.2650 2.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 1.1675 3.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7588 1.7592 3.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1673 2.4558 2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 2.5618 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8169 1.6280 4.6758 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4331 4.0694 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 4.1347 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 3.8097 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 1.7878 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 3.1132 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5109 -4.6380 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 -6.0410 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7084 -5.0547 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0238 -2.6621 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 2.6357 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 0.7990 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1919 0.6248 4.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1435 2.9171 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6468 3.1058 0.2140 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 2 31 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 18 1 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 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 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 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 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC02278211 $$$$ ZINC02281022 -OEChem-08230709443D 43 46 0 0 0 0 0 0 0999 V2000 -7.2988 4.2695 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4910 3.5661 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4857 2.1833 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2883 1.4945 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0816 2.1989 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0960 3.5953 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7968 1.4701 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7876 0.2540 0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6348 2.1528 0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 1.4615 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2956 2.1199 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3945 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 -0.6808 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 0.0096 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 1.3990 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 2.1006 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 3.5113 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 3.5612 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 2.3148 -0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7012 4.8517 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 5.9930 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 5.9398 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 4.7133 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -0.6997 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2827 -0.2415 0.0359 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.3108 5.3495 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4299 4.0998 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4195 1.6408 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1669 4.1460 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6421 3.1228 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 3.1998 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2217 -1.7608 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 -0.5337 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 5.0425 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 4.7779 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 6.9483 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 5.8881 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 5.8665 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 6.8446 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2425 4.8676 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 4.5577 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 -0.8964 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 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 4 5 2 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 6 30 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 31 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 32 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 25 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 17 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 21 22 1 0 0 0 0 21 35 1 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 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC02281022 $$$$ ZINC02305199 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 11.5165 -0.2283 2.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6183 -0.7083 1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 -0.1530 1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 -0.7347 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 -0.1490 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7826 0.6547 1.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1026 -0.5182 -0.0592 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 0.1009 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -0.6536 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 0.0413 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 -0.6627 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 0.0165 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 1.3934 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 2.1010 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4348 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 2.1284 -0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5568 1.5476 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 1.5012 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 2.1551 -0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 -0.9312 0.5927 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 -2.1191 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2228 -2.9763 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 -4.3421 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 -4.8627 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 -4.0184 1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 -2.6508 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4917 -0.6972 2.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6181 0.8531 2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1249 -0.4748 3.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3599 0.9301 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8667 -0.3979 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3776 -1.8177 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8709 -0.4898 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 -1.2135 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 -1.7338 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 1.9143 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 3.1716 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -2.5711 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 -5.0065 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9835 -5.9327 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 -4.4310 2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -1.9928 2.1952 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 30 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 4 33 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 34 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 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 26 42 1 0 0 0 0 M END > ZINC02305199 $$$$ ZINC02305199 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 11.5165 -0.2283 2.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6183 -0.7083 1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 -0.1530 1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 -0.7347 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 -0.1490 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7826 0.6547 1.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1026 -0.5182 -0.0592 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 0.1009 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -0.6536 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 0.0413 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 -0.6627 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 0.0165 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 1.3934 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 2.1010 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4348 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 2.1284 -0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5568 1.5476 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 1.5012 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 2.1551 -0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 -0.9312 0.5927 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 -2.1191 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2228 -2.9763 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 -4.3421 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 -4.8627 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 -4.0184 1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 -2.6508 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4917 -0.6972 2.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6181 0.8531 2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1249 -0.4748 3.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3599 0.9301 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8667 -0.3979 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3776 -1.8177 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8709 -0.4898 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 -1.2135 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 -1.7338 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 1.9143 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 3.1716 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -2.5711 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 -5.0065 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9835 -5.9327 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 -4.4310 2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -1.9928 2.1952 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 30 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 4 33 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 34 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 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 26 42 1 0 0 0 0 M END > ZINC02305199 $$$$ ZINC02324884 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 -2.4169 13.0680 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3036 11.6804 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 11.5120 -2.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 10.2542 -3.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0991 9.1934 -2.5403 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3234 9.3926 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 10.6335 -0.7173 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 8.1951 -0.6365 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 7.2472 -1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 7.8065 -2.7326 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 5.8767 -1.3094 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 5.3796 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 3.8727 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 3.1727 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6285 1.7794 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 1.0777 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 1.7657 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 3.1831 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 3.8711 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 3.1696 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 1.7758 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7249 10.0395 -4.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 12.8927 -3.9146 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 13.3899 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 13.0618 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 13.7559 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1314 5.2512 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4473 5.7283 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 5.7508 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5669 3.7052 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5687 1.2481 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4783 -0.0022 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 4.9510 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 3.7008 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 1.2432 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 9.9745 -5.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 10.8752 -5.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 9.1136 -4.9942 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 7 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 23 1 0 0 0 0 5 10 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 8 9 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 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 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 18 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 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > ZINC02324884 $$$$ ZINC02369791 -OEChem-08230709443D 44 46 0 1 0 0 0 0 0999 V2000 0.5912 3.8183 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 3.0138 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 3.6489 -2.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 5.0198 -2.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 5.5868 -3.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 4.8086 -4.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1021 3.4511 -4.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 2.8591 -3.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 1.5372 -2.8966 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 0.9478 -2.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 -0.2488 -1.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 1.6796 -1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3082 0.9825 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 0.5695 -0.9523 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0857 1.4442 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5617 -0.0311 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3471 -0.4021 -1.9646 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8203 5.3866 -5.2604 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 4.5351 -5.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5794 5.3460 -6.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7596 5.9350 -6.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5075 6.6832 -7.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0808 6.8334 -8.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9035 6.2397 -9.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1527 5.4962 -8.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 7.2870 -4.0034 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 3.7464 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 4.8617 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 3.4287 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 5.6269 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 2.8553 -4.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.6589 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 0.0961 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 -0.9059 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 -0.3254 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 0.7100 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -1.2368 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2277 3.7522 -6.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4201 4.0819 -5.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0953 5.8139 -5.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4272 7.1473 -7.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6671 7.4149 -9.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5701 6.3571 -10.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 5.0323 -8.5198 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 12 2 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 30 1 0 0 0 0 5 6 1 0 0 0 0 5 26 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 31 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 13 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 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 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 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC02369791 $$$$ ZINC02394281 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 5.6545 15.6640 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 14.6917 0.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 13.3837 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3264 13.0468 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7138 11.7203 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7595 10.7167 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3983 11.0492 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 12.3922 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 9.9871 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 8.7398 0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 7.7302 0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 6.4354 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 6.1432 -0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 5.3776 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 4.0282 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 3.1726 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 1.7542 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 1.7371 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 3.1168 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 3.8192 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 5.5438 0.0292 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 3.3639 -0.0173 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1421 9.4128 -0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2791 15.5300 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2616 15.5393 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2216 16.6643 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0750 13.8252 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7633 11.4657 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 12.6558 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3283 10.2463 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8241 7.9630 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 1.2074 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 1.1753 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 3.6427 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2445 9.0405 -0.8898 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 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 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 23 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 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 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 20 36 1 0 0 0 0 21 22 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC02394281 $$$$ ZINC02412302 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 0.5862 1.5046 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 0.0044 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 -0.6279 1.1132 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 -1.9514 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 -2.9538 2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 -2.8861 3.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 -4.0437 4.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2188 -5.2708 3.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1098 -5.3491 2.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 -4.1935 1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0863 -3.9841 0.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 -2.6734 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -1.9562 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -0.6335 -1.1869 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0188 -2.6133 -2.4427 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1087 -1.8821 -3.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7489 -0.6450 -3.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 0.0788 -4.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 -0.4294 -5.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 -1.6765 -5.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 -2.3912 -4.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 0.3426 -7.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 -0.1405 -8.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 1.7353 -7.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 -3.9653 6.1031 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 1.7690 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 1.9131 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1752 1.9168 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5631 -1.9309 4.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -6.1728 4.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 -6.3098 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.5828 -2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 -0.2560 -2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 1.0397 -4.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 -2.0718 -6.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 -3.3524 -4.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 1.9429 -6.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 2.4523 -7.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9149 1.7994 -7.8460 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 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 12 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 29 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 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 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 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 32 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 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 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 35 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 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC02412302 $$$$ ZINC02414985 -OEChem-08230709443D 41 44 0 0 0 0 0 0 0999 V2000 -3.3874 7.7293 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 6.8512 -1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7922 7.3551 -1.8111 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8829 6.6083 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3278 6.8349 -1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0974 7.9294 -2.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4704 7.8128 -2.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0821 6.6093 -1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3297 5.5196 -1.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9445 5.6174 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9845 4.7278 -1.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7552 5.2764 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4655 4.7868 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4303 5.6036 -1.1801 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2719 3.4758 -0.6022 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9742 2.9733 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 3.8010 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 3.3050 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 1.9787 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 1.1525 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 1.6466 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1072 1.4754 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 1.9114 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 2.7914 1.7315 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 1.3055 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4351 9.1746 -2.7547 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1639 8.2375 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 7.1165 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5871 8.4688 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6213 8.8662 -2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1577 6.5258 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8170 4.5880 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0360 2.9073 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 4.8325 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8856 3.9485 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 0.1222 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4946 1.0029 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 0.8162 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 1.4593 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 1.7818 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 0.2371 1.3998 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 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 12 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 30 1 0 0 0 0 7 8 1 0 0 0 0 7 26 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 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 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 33 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 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 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 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC02414985 $$$$ ZINC02421853 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 10.1571 -9.6691 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6801 -10.0683 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8560 -8.8781 -0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5203 -9.0568 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 -10.1767 -0.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6214 -7.8939 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2350 -8.0776 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3987 -6.9899 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 -5.7075 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3109 -5.5206 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 -6.6044 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 -4.6098 -0.0482 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -3.5041 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6774 -2.3483 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 -1.2675 1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 -0.2151 1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 1.0785 1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 1.8278 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0994 1.2949 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 0.0156 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 -0.7556 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 -2.0113 0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 3.4413 2.0663 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2605 -1.3710 2.1675 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9706 -2.4784 2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -3.5225 1.4044 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3617 -9.0053 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3860 -9.1550 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7757 -10.5626 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4755 -10.7321 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4512 -10.5824 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8213 -9.0721 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -7.1311 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7206 -4.5241 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2231 -6.4591 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 -4.6173 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 1.4934 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 1.8896 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -0.3887 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8920 -2.5344 2.6782 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 4 5 2 0 0 0 0 4 6 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 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 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 13 26 2 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 24 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 37 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC02421853 $$$$ ZINC02465958 -OEChem-08230709443D 36 39 0 0 0 0 0 0 0999 V2000 -1.1745 1.6945 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 1.0342 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 1.7569 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 3.1423 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 3.8144 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2148 3.0745 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 5.3166 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 5.9648 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3469 5.2911 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 3.9647 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6239 3.7059 -0.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3246 4.6981 -0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 5.7423 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 7.1143 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 7.9862 1.0562 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4654 7.3940 0.3735 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 8.7094 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2335 8.9590 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6899 10.2589 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8512 11.3125 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5522 11.0679 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0914 9.7685 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5028 12.3935 -0.1445 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0861 1.1262 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 -0.0437 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 1.2469 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1562 3.5766 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 5.6561 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 5.6348 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 7.0220 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 5.8625 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 6.6828 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8894 8.1369 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7033 10.4530 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2109 12.3281 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0789 9.5775 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 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 4 10 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 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 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 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 17 1 0 0 0 0 16 32 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 23 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC02465958 $$$$ ZINC02465974 -OEChem-08230709443D 36 39 0 0 0 0 0 0 0999 V2000 5.7088 -9.5555 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3584 -9.7687 -1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 -8.7250 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9314 -7.4676 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2942 -7.2562 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1745 -8.3080 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 -5.9226 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0169 -4.7532 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 -5.0365 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 -6.3104 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 -6.1844 -0.3767 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 -5.0186 -0.2644 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 -4.2123 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 -2.7341 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 -2.1135 -0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 -2.0792 -0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 -0.6808 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1613 0.0055 -0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 1.3862 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 2.0860 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 1.4050 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 0.0242 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 3.9767 0.0468 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.4055 -10.3711 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 -10.7496 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 -8.8854 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2312 -8.1554 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7184 -5.8828 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8487 -5.8225 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -3.8434 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3036 -4.6205 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 -2.5777 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 -0.5402 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6748 1.9205 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 1.9537 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 -0.5068 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 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 4 10 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 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 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 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 17 1 0 0 0 0 16 32 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC02465974 $$$$ ZINC02469853 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 -0.1363 0.6768 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 1.3425 1.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 0.7021 2.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 -0.5388 2.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1646 -1.1887 3.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 -0.6034 4.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 0.6342 4.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3683 1.2955 3.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9731 2.5512 3.4274 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 3.0786 4.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7510 4.4333 4.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 4.4928 5.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0503 3.2545 6.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 2.3894 5.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7726 1.0529 5.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6145 0.5498 6.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1162 1.2846 7.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9254 -0.8815 6.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7578 -1.5191 7.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7618 -2.8750 6.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9425 -3.0049 5.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4447 -1.8009 5.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 5.6139 6.6819 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 5.7607 4.2099 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 1.2946 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6262 -0.2805 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 0.5087 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 -0.9989 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -2.1559 3.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 -1.1149 5.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 1.0887 5.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 3.0590 2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3061 -1.0670 7.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3152 -3.6662 7.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7284 -3.9270 5.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5169 5.4611 7.4135 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 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 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 14 2 0 0 0 0 10 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 23 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > ZINC02469853 $$$$ ZINC02478981 -OEChem-08230709443D 46 48 0 1 0 0 0 0 0999 V2000 0.1180 -1.4014 4.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2412 0.1048 4.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 0.3510 2.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 1.8361 2.7098 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1393 2.1225 3.6739 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 1.5917 4.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 0.6657 5.2428 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 2.1943 6.1958 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 2.9177 3.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 2.4078 3.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5957 3.1936 3.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3904 4.4907 2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1083 5.0035 2.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 4.2209 2.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1552 2.7055 3.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 2.1092 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 3.1010 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 3.3495 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 2.6072 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 1.6158 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 1.3682 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1861 0.3969 1.5249 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8614 2.8525 -2.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 0.7617 4.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2288 -1.5804 5.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -1.8244 3.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 -1.8723 4.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.1016 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 -0.2635 2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 1.4050 7.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6817 1.3963 3.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5983 2.7960 3.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2334 5.1047 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9514 6.0169 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 4.6220 2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0497 2.2321 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2596 2.8164 4.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 3.6874 2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 3.6796 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 4.1219 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8482 1.0374 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 0.7060 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 2.3333 -3.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9850 1.7833 4.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6715 0.7748 3.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 0.1948 5.2472 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 7 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 28 1 0 0 0 0 3 29 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 9 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 30 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 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 14 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 15 37 1 0 0 0 0 15 38 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 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > ZINC02478981 $$$$ ZINC02481791 -OEChem-08230709443D 35 37 0 0 0 0 0 0 0999 V2000 6.1560 5.5229 -1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4507 4.2681 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1835 3.1335 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5406 1.9820 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 1.9641 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 3.1044 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 4.2539 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 0.8019 -0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 0.8189 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 0.5003 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 0.6477 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1582 1.0358 1.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 1.1425 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 1.5125 2.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 1.7971 3.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 1.7172 3.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8925 2.2026 4.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 2.5178 5.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 2.8455 6.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 2.7179 6.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2104 2.3248 5.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 0.4394 -0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 0.0146 -2.3843 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 5.5201 -2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5803 6.3940 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1478 5.5621 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2598 3.1482 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 1.0964 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 3.0927 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 5.1418 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 -0.0175 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 2.5154 6.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 3.1442 7.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3248 2.8987 6.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 0.5953 -0.0259 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 13 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 22 1 0 0 0 0 12 13 1 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 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 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 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > ZINC02481791 $$$$ ZINC02503066 -OEChem-08230709443D 37 40 0 0 0 0 0 0 0999 V2000 -7.3638 2.4881 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5382 1.2299 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1888 1.1455 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9301 -0.2470 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0973 -0.8293 -0.1399 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9982 -0.0241 -0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6819 -0.8676 -0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -0.1269 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6362 1.0821 0.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 -0.7852 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 -2.1666 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 -2.7499 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2639 -2.0262 -0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -0.6923 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -0.0041 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.3945 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 2.0845 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 1.4137 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 0.0536 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 -4.2208 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -5.0011 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 -6.3692 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 -6.9050 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0223 -5.4483 0.0361 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.5333 2.8761 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3218 2.2647 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8336 3.2335 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4738 1.9501 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6209 -1.8325 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0004 -2.7888 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 1.9249 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 3.1643 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 1.9820 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3889 -0.4509 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 -4.5502 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 -7.0096 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 -7.9445 0.0407 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 6 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 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 10 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 30 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC02503066 $$$$ ZINC02506439 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 -0.7666 16.1491 -1.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3482 15.5871 -0.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 14.2308 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 13.6197 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9197 12.2424 0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3808 11.4691 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 12.0817 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 13.4590 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 10.0720 0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5093 9.4334 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 10.3333 0.9506 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 8.0862 0.4758 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 7.3497 0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4608 6.0506 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 5.2779 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 3.8165 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 3.1066 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.7436 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 1.0461 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 1.7051 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8498 3.1104 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9903 3.8250 -1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 5.1843 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 5.9232 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 7.2800 -0.7647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 17.2365 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 15.8421 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 15.7974 -2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3272 14.2212 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 11.7667 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4032 11.4811 -1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 13.9355 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 9.5642 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3516 7.6265 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 5.5388 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 3.6359 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 1.1971 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 -0.0339 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 1.1508 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 3.2877 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 5.7060 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 7.6721 -1.6023 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 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 33 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 34 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 24 2 0 0 0 0 15 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 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC02506439 $$$$ ZINC02506458 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 -2.7677 13.3334 1.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0183 13.0492 0.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 11.7993 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 11.4567 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2249 10.1876 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 9.2545 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1726 9.5966 1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6993 10.8678 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 7.9671 0.0421 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 7.8049 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3136 9.1639 -0.8336 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 6.5728 -0.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1722 5.4607 -0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 4.2734 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9002 3.1048 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 1.8082 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 1.0114 0.8282 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3467 0.0479 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 1.7708 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 3.1112 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 4.1120 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 3.7808 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 2.4580 1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0977 1.4578 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1275 14.3617 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 12.6533 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 13.2021 2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5981 12.1825 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3498 9.9209 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 8.8701 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2739 11.1354 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 7.1922 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 6.4561 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 4.1434 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 1.4623 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 5.1424 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4434 4.5545 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0152 2.2100 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3587 0.4314 1.7782 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 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 33 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC02506458 $$$$ ZINC02512722 -OEChem-08230709443D 43 46 0 0 0 0 0 0 0999 V2000 -0.6888 1.1494 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1169 1.7879 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 3.1463 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 3.8683 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 3.2308 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 1.8713 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 5.3501 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 5.6334 1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 6.9492 1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 6.7804 1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 6.0794 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7518 5.8808 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 6.6597 -1.9015 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 5.4897 -1.2622 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 6.0576 -2.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 6.9800 -3.1287 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 7.4451 -4.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 8.4289 -5.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 8.7881 -5.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 8.2058 -5.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6721 7.2405 -4.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6700 6.8740 -3.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 5.7264 -2.6507 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4960 8.6142 -6.7620 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5976 8.0993 -6.6924 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2736 9.4651 -7.6047 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8454 0.0873 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 1.2247 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 3.6443 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 3.7948 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 1.3733 -2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 4.8248 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7143 5.7689 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 7.8112 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 7.0373 2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9682 7.7530 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0097 6.1570 2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4855 6.8178 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 5.3616 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 4.8106 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 8.9018 -5.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 9.5422 -6.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6456 6.7782 -4.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 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 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 11 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 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 38 1 0 0 0 0 11 39 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 40 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 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 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC02512722 $$$$ ZINC02534685 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 3.9243 -1.3203 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 -0.7000 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8509 0.2785 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 -1.8050 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 0.0357 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 -0.6477 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.0230 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3864 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 2.0696 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 1.3924 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 2.0686 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 3.4431 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 4.0228 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 5.4776 1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 5.9809 2.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 6.3379 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 7.7212 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 8.5083 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 7.9263 -1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 6.5475 -1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 5.7455 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 4.2720 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 3.7445 -1.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6707 3.0252 2.3631 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 -0.5330 -2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8754 -1.8523 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1139 -2.0174 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7005 0.7204 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 -0.2535 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 1.0658 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 -2.5021 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 -2.3371 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 -1.3631 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2453 -1.7071 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -0.5113 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 3.1291 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2932 1.9227 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 1.5761 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 8.1824 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 9.5839 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 8.5497 -2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 6.0976 -2.5684 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 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 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 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 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 12 22 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 24 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 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > ZINC02534685 $$$$ ZINC02573938 -OEChem-08230709443D 41 44 0 0 0 0 0 0 0999 V2000 -2.5402 4.2873 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 3.5375 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 4.2370 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 3.5666 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 2.1764 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.4686 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 2.1607 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2434 -0.6399 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 0.1827 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5443 -0.3555 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 1.5221 -0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3351 -2.1159 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -2.8100 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 -4.1868 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 -4.8851 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -4.2108 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -2.8257 1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3514 -1.9630 2.7225 S 0 5 0 0 0 0 0 0 0 0 0 0 -1.2518 -0.7824 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 -0.7282 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2755 -1.4514 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 -2.2434 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 -2.3051 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5887 -1.5805 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7600 -2.9595 0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8653 4.4740 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 3.6932 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4074 5.2372 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 5.3169 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 4.1221 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 1.6178 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3141 -2.2701 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4756 -4.7226 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 -5.9630 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 -4.7619 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8446 -0.1164 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 -1.4063 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 -2.9220 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9314 -1.6290 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6684 -3.8490 0.4011 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 12 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 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 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 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 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 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 26 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 26 41 1 0 0 0 0 M CHG 1 19 -1 M END > ZINC02573938 $$$$ ZINC02618724 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 -1.0927 6.3514 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2595 5.6366 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 4.1230 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 3.4553 -0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2798 2.0966 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 1.4226 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 0.0440 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -0.6773 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 0.0036 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4717 1.3875 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6213 -0.6920 -0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 -2.1552 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 -2.9763 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 -4.2987 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 -4.2930 -0.5654 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 -2.9661 -0.9761 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5973 -5.1036 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 -2.5725 2.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 -3.5226 3.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8482 -3.6992 4.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 -4.6693 5.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 -5.4568 4.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 -5.2788 3.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 -4.3137 2.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7318 -6.6703 6.0850 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 6.0601 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 6.0739 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9342 7.4298 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 5.9280 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 5.9142 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 3.8315 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 3.8454 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 1.9799 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 -0.4771 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 1.9157 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 -0.8998 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 -5.1787 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 -3.0818 4.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -4.8101 6.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9598 -5.8949 3.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 -4.1753 1.9806 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 5 10 2 0 0 0 0 5 6 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 7 34 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 11 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 18 1 0 0 0 0 13 14 2 0 0 0 0 14 37 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 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 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC02618724 $$$$ ZINC02623228 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 3.7011 11.8684 1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 10.4150 1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5523 9.7535 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 8.4218 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 7.7466 2.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 8.4157 2.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8728 9.7459 2.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 6.3989 2.2413 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2669 5.5579 1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8677 4.3004 1.1307 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 3.6385 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0687 4.2777 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5218 5.8891 -0.5333 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 2.2023 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 2.1435 -0.1689 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 0.3995 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 -0.5187 -0.0667 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3614 -1.6854 -0.0925 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 -1.5589 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9385 -0.2353 -0.2434 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6427 -2.6536 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 -3.9860 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 -4.6663 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5521 -3.7296 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9792 -2.5152 -0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9552 12.4904 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6855 12.0801 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 12.0858 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 10.2789 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 7.9057 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 7.8950 3.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 10.2654 3.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3442 6.0517 3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0479 3.9140 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 1.7155 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 1.6857 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3789 -4.4331 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7303 -5.7367 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6112 -3.9236 -0.4931 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 7 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 8 1 0 0 0 0 6 7 1 0 0 0 0 6 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 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 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 34 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 16 20 1 0 0 0 0 16 17 2 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 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 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 M END > ZINC02623228 $$$$ ZINC02629726 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 -3.5694 -0.9111 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 0.0456 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 -0.7080 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3876 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 2.1182 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 1.4770 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3853 0.0637 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2217 -0.6643 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 -0.3355 -0.0390 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 1.3417 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 2.0473 -0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0462 1.7841 -0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3119 3.1054 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4002 3.9084 -0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7164 3.5788 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9748 4.9579 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2638 5.4068 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3007 4.4549 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6492 4.8459 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6255 3.8972 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3056 2.5401 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0109 2.1239 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9718 3.0743 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6945 2.6941 -0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5405 -1.5345 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5228 -1.5441 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 -0.3364 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 0.6690 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 0.6785 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 1.9029 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0924 3.1970 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 -1.7438 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 1.1430 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1561 5.6622 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4824 6.4644 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9106 5.8938 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6621 4.2000 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0989 1.8074 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7805 1.0688 -0.0939 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 33 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 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 22 23 2 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 24 25 1 0 0 0 0 M END > ZINC02629726 $$$$ ZINC02718812 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 0.5120 -0.3871 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 1.0465 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 1.5433 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 1.3573 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7102 1.8065 2.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 2.4555 3.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 2.6455 3.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 2.1890 2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 2.9160 4.6739 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 4.0625 5.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 4.4428 6.4711 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 6.8124 8.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 5.5798 7.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 5.9611 8.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 6.3191 6.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 5.8811 5.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 4.7925 4.7499 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 7.5960 7.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 8.1758 6.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 7.8236 6.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 8.3506 5.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 9.2397 4.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 9.5963 4.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 9.0642 5.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 9.9072 3.5355 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -1.0287 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 -0.7464 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -0.4074 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 1.6881 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 1.0668 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 0.8566 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 1.6571 2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 3.1495 4.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 2.3361 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4274 2.4235 5.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 8.3108 7.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 7.3854 8.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 7.1329 7.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 8.0719 5.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 10.2900 3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 9.3422 4.9937 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 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 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 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 24 2 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 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC02718812 $$$$ ZINC02718812 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 0.5120 -0.3871 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 1.0465 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 1.5433 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 1.3573 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7102 1.8065 2.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 2.4555 3.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 2.6455 3.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 2.1890 2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 2.9160 4.6739 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 4.0625 5.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 4.4428 6.4711 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 6.8124 8.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 5.5798 7.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 5.9611 8.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 6.3191 6.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 5.8811 5.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 4.7925 4.7499 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 7.5960 7.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 8.1758 6.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 7.8236 6.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 8.3506 5.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 9.2397 4.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 9.5963 4.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 9.0642 5.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 9.9072 3.5355 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -1.0287 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 -0.7464 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -0.4074 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 1.6881 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 1.0668 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 0.8566 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 1.6571 2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 3.1495 4.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 2.3361 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4274 2.4235 5.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 8.3108 7.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 7.3854 8.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 7.1329 7.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 8.0719 5.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 10.2900 3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 9.3422 4.9937 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 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 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 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 24 2 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 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC02718812 $$$$ ZINC02718815 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 6.6891 -3.2016 -2.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9335 -1.8124 -2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 -1.3872 -1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8214 -0.1642 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9660 0.6096 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0165 1.8531 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 2.3284 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 1.5650 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 0.3141 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 -0.4635 -0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 0.1425 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 -0.6111 0.3081 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 0.0110 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 0.0143 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -0.6168 0.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.4191 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 2.0687 0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 1.4549 -0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 2.1649 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 3.6391 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 4.4413 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 5.7925 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 6.3442 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 5.5419 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 4.1898 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 8.0423 -0.3924 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4769 -3.9072 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8399 -3.1613 -3.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5766 -3.5259 -3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 -1.1068 -2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7827 -1.8527 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8188 0.2415 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9095 2.4550 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 3.3006 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 1.9407 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6268 -1.4314 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 1.8084 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 1.9946 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 4.0114 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 6.4183 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 5.9719 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 3.5634 -1.9433 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 7 8 2 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 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC02718815 $$$$ ZINC02718815 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 6.6891 -3.2016 -2.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9335 -1.8124 -2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 -1.3872 -1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8214 -0.1642 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9660 0.6096 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0165 1.8531 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 2.3284 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 1.5650 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 0.3141 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 -0.4635 -0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 0.1425 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 -0.6111 0.3081 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 0.0110 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 0.0143 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -0.6168 0.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.4191 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 2.0687 0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 1.4549 -0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 2.1649 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 3.6391 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 4.4413 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 5.7925 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 6.3442 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 5.5419 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 4.1898 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 8.0423 -0.3924 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4769 -3.9072 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8399 -3.1613 -3.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5766 -3.5259 -3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 -1.1068 -2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7827 -1.8527 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8188 0.2415 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9095 2.4550 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 3.3006 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 1.9407 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6268 -1.4314 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 1.8084 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 1.9946 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 4.0114 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 6.4183 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 5.9719 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 3.5634 -1.9433 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 7 8 2 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 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC02718815 $$$$ ZINC02718965 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 6.1686 -2.6020 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9911 -1.5329 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9274 -0.1726 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0700 0.5962 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0124 1.8442 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8114 2.3273 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 1.5618 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7198 0.3096 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 -0.4661 -0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 0.1372 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 -0.6258 -0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 -0.0181 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -0.0041 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 -0.6449 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 1.4073 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 2.0666 0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2473 1.4558 0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3286 2.1499 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 3.6333 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 4.2854 1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 5.6449 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 6.3551 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7023 5.7028 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 4.3423 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2793 8.0638 0.1791 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3248 -2.5661 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0928 -2.4160 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2146 -3.5859 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8348 -1.5688 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 -1.7189 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0095 0.2218 0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9074 2.4431 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 3.3024 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 1.9378 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 -1.4313 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 1.9033 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 1.8603 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0519 3.7317 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 6.1535 2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6065 6.2567 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 3.8330 -2.0573 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 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 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 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 24 2 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 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC02718965 $$$$ ZINC02718965 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 6.1686 -2.6020 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9911 -1.5329 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9274 -0.1726 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0700 0.5962 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0124 1.8442 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8114 2.3273 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 1.5618 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7198 0.3096 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 -0.4661 -0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 0.1372 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 -0.6258 -0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 -0.0181 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -0.0041 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 -0.6449 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 1.4073 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 2.0666 0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2473 1.4558 0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3286 2.1499 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 3.6333 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 4.2854 1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 5.6449 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 6.3551 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7023 5.7028 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 4.3423 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2793 8.0638 0.1791 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3248 -2.5661 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0928 -2.4160 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2146 -3.5859 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8348 -1.5688 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 -1.7189 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0095 0.2218 0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9074 2.4431 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 3.3024 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 1.9378 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 -1.4313 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 1.9033 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 1.8603 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0519 3.7317 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 6.1535 2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6065 6.2567 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 3.8330 -2.0573 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 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 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 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 24 2 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 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC02718965 $$$$ ZINC02718971 -OEChem-08230709443D 44 46 0 0 0 0 0 0 0999 V2000 -0.9047 1.1107 -1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 1.0796 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -0.3532 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 1.5673 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 0.9036 1.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 1.3446 2.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 2.4629 3.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 3.1306 3.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 2.6810 1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 2.9152 4.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 4.2555 4.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 4.6830 6.1232 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 7.4411 7.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 6.0124 6.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 6.4429 7.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 6.8881 5.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 6.3921 4.2922 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 5.1252 4.0813 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 8.3781 5.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 9.0739 4.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 9.3358 4.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2619 9.9689 3.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 10.3505 2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 10.0931 2.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 9.4549 3.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 11.1515 0.8961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 0.4648 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 2.1314 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 0.7579 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 1.7255 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -0.7061 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 -0.3754 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 -0.9991 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 0.0368 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 0.8232 3.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5069 4.0002 3.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 3.1996 1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 2.2798 5.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 8.7116 5.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 8.6193 6.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 9.0419 5.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 10.1695 3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 10.3904 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 9.2536 3.3794 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 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 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 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 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 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 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 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC02718971 $$$$ ZINC02718971 -OEChem-08230709443D 44 46 0 0 0 0 0 0 0999 V2000 -0.9047 1.1107 -1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 1.0796 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -0.3532 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 1.5673 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 0.9036 1.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 1.3446 2.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 2.4629 3.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 3.1306 3.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 2.6810 1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 2.9152 4.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 4.2555 4.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 4.6830 6.1232 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 7.4411 7.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 6.0124 6.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 6.4429 7.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 6.8881 5.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 6.3921 4.2922 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 5.1252 4.0813 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 8.3781 5.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 9.0739 4.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 9.3358 4.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2619 9.9689 3.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 10.3505 2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 10.0931 2.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 9.4549 3.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 11.1515 0.8961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 0.4648 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 2.1314 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 0.7579 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 1.7255 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -0.7061 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 -0.3754 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 -0.9991 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 0.0368 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 0.8232 3.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5069 4.0002 3.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 3.1996 1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 2.2798 5.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 8.7116 5.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 8.6193 6.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 9.0419 5.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 10.1695 3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 10.3904 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 9.2536 3.3794 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 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 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 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 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 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 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 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC02718971 $$$$ ZINC02718979 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 0.5168 -0.3898 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0359 1.0434 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 1.5406 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 1.3543 1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 1.8038 2.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 2.4536 3.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 2.6441 3.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 2.1871 2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 2.9146 4.6753 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 4.0616 5.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 4.4428 6.4711 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 6.8124 8.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 5.5798 7.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 5.9611 8.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 6.3181 6.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 5.8797 5.2906 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 4.7912 4.7512 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 7.5950 7.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 8.1743 6.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 7.9041 6.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 8.4315 5.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 9.2379 4.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 9.5130 4.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 8.9811 5.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 9.3257 4.7513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 -1.0316 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 -0.7495 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 -0.4095 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 1.6852 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 1.0630 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 0.8530 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 1.6542 2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 3.1487 4.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 2.3346 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4255 2.4220 5.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 8.3101 7.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 7.3845 8.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 7.2779 7.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 8.2171 5.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 9.6533 3.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 10.1433 3.4457 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 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 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 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 24 2 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 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC02718979 $$$$ ZINC02718979 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 0.5168 -0.3898 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0359 1.0434 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 1.5406 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 1.3543 1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 1.8038 2.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 2.4536 3.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 2.6441 3.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 2.1871 2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 2.9146 4.6753 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 4.0616 5.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 4.4428 6.4711 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 6.8124 8.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 5.5798 7.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 5.9611 8.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 6.3181 6.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 5.8797 5.2906 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 4.7912 4.7512 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 7.5950 7.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 8.1743 6.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 7.9041 6.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 8.4315 5.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 9.2379 4.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 9.5130 4.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 8.9811 5.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 9.3257 4.7513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 -1.0316 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 -0.7495 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 -0.4095 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 1.6852 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 1.0630 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 0.8530 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 1.6542 2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 3.1487 4.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 2.3346 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4255 2.4220 5.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 8.3101 7.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 7.3845 8.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 7.2779 7.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 8.2171 5.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 9.6533 3.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 10.1433 3.4457 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 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 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 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 24 2 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 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC02718979 $$$$ ZINC02718984 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 2.9197 -1.7524 2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -0.6141 2.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 -0.1029 1.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 0.9210 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 1.4219 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 2.4623 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 3.0058 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 2.5087 -1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 1.4683 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9660 0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 1.7908 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 1.2713 -0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1914 2.4533 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 2.1098 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 1.6929 -0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 3.4831 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 3.8999 -0.4313 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 3.0862 -0.3119 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 4.4602 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 5.8469 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 6.6994 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 7.9697 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7225 8.3922 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8803 7.5427 -2.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 6.2690 -1.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5843 5.2011 -3.3437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 -2.1425 3.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 -1.3774 3.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 -2.5485 2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0366 -0.9891 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 0.1820 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 0.9995 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 2.8513 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 3.8180 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 2.9321 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 0.0328 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8988 4.1803 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8947 4.4438 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8561 6.3717 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9469 8.6341 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 9.3864 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 7.8730 -3.1723 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 7 8 2 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 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC02718984 $$$$ ZINC02718984 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 2.9197 -1.7524 2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -0.6141 2.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 -0.1029 1.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 0.9210 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 1.4219 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 2.4623 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 3.0058 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 2.5087 -1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 1.4683 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9660 0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 1.7908 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 1.2713 -0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1914 2.4533 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 2.1098 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 1.6929 -0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 3.4831 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 3.8999 -0.4313 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 3.0862 -0.3119 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 4.4602 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 5.8469 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 6.6994 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 7.9697 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7225 8.3922 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8803 7.5427 -2.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 6.2690 -1.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5843 5.2011 -3.3437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 -2.1425 3.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 -1.3774 3.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 -2.5485 2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0366 -0.9891 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 0.1820 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 0.9995 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 2.8513 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 3.8180 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 2.9321 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 0.0328 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8988 4.1803 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8947 4.4438 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8561 6.3717 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9469 8.6341 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 9.3864 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 7.8730 -3.1723 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 7 8 2 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 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC02718984 $$$$ ZINC02718989 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 -0.6954 -0.7362 9.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 0.1960 8.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 1.4328 9.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 2.3793 8.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 3.6028 8.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 4.5646 7.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 4.3066 6.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 3.0835 5.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 2.1210 6.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 5.2816 5.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 4.9079 3.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 5.8514 3.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 5.7868 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 5.4545 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 6.2626 0.8314 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 4.0774 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 3.2349 2.5108 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 3.6341 3.7029 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 3.5804 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 2.0851 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 1.5481 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 0.1767 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 -0.6588 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1062 -0.1230 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 1.2498 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 1.9235 -0.0912 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 -0.2694 10.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1452 -1.6796 9.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 -0.9237 10.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 0.3835 8.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -0.2708 8.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 3.8035 9.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 5.5170 7.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 2.8837 4.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6559 1.1683 6.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 6.2216 5.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 4.0524 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 3.8304 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 2.2001 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 -0.2425 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -1.7303 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 -0.7757 0.0208 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 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 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC02718989 $$$$ ZINC02718989 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 -0.6954 -0.7362 9.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 0.1960 8.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 1.4328 9.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 2.3793 8.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 3.6028 8.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 4.5646 7.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 4.3066 6.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 3.0835 5.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 2.1210 6.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 5.2816 5.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 4.9079 3.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 5.8514 3.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 5.7868 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 5.4545 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 6.2626 0.8314 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 4.0774 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 3.2349 2.5108 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 3.6341 3.7029 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 3.5804 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 2.0851 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 1.5481 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 0.1767 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 -0.6588 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1062 -0.1230 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 1.2498 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 1.9235 -0.0912 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 -0.2694 10.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1452 -1.6796 9.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 -0.9237 10.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 0.3835 8.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -0.2708 8.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 3.8035 9.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 5.5170 7.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 2.8837 4.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6559 1.1683 6.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 6.2216 5.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 4.0524 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 3.8304 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 2.2001 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 -0.2425 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -1.7303 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 -0.7757 0.0208 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 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 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC02718989 $$$$ ZINC02719001 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 3.5329 -0.4379 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 0.1535 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 1.4081 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 1.9497 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.2398 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -0.0087 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -0.5518 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 -2.1201 1.2773 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 2.1247 -0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 3.4909 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 4.1762 -0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 7.1519 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 5.5249 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 6.1808 -0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 6.1509 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 5.4154 -0.2005 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 4.1356 -0.1086 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 7.6503 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 8.0539 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 8.2566 -1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1596 8.6221 -1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 8.7957 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0983 8.5987 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 8.2275 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 7.9791 2.3230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 -1.0158 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 0.3638 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 -1.0894 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3072 2.9248 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 1.6588 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 -0.5615 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4278 1.6541 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 8.1125 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 7.9805 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6693 8.1254 -2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 8.7767 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 9.0857 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 8.7346 1.8323 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 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 24 2 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 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC02719001 $$$$ ZINC02719001 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 3.5329 -0.4379 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 0.1535 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 1.4081 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 1.9497 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.2398 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -0.0087 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -0.5518 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 -2.1201 1.2773 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 2.1247 -0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 3.4909 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 4.1762 -0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 7.1519 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 5.5249 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 6.1808 -0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 6.1509 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 5.4154 -0.2005 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 4.1356 -0.1086 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 7.6503 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 8.0539 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 8.2566 -1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1596 8.6221 -1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 8.7957 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0983 8.5987 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 8.2275 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 7.9791 2.3230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 -1.0158 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 0.3638 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 -1.0894 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3072 2.9248 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 1.6588 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 -0.5615 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4278 1.6541 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 8.1125 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 7.9805 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6693 8.1254 -2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 8.7767 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 9.0857 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 8.7346 1.8323 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 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 24 2 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 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC02719001 $$$$ ZINC02748912 -OEChem-08230709443D 43 45 0 1 0 0 0 0 0999 V2000 -0.0559 4.2672 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 2.2102 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 2.1776 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 3.5598 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0334 -0.3563 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 -0.5229 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 -2.0383 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -2.6724 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9181 -2.0148 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 -0.5347 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 -4.0416 0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 -4.6761 1.2563 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 -5.5814 1.4108 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 -6.2022 2.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8384 -4.7448 1.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6676 -6.8744 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -6.6827 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1125 -7.6946 -1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 -8.9034 -1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 -9.0966 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 -8.0820 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4383 -10.1771 -2.8323 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 5.3471 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 4.1450 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1118 1.6830 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1527 1.6249 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 4.0870 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 -0.2945 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 -0.0521 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 -2.2555 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 -2.4452 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 -2.5690 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 -0.3294 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6617 -0.0354 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 -4.5584 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -4.5850 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 -5.7406 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5148 -7.5432 -2.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5545 -10.0399 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 -8.2326 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 30 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 31 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 10 34 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 35 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 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 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 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC02748912 $$$$ ZINC02751431 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 5.3914 13.4144 1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2095 12.4799 1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 11.1822 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3874 11.0207 1.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9988 10.2011 0.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 8.9618 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1046 7.7954 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 6.5712 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0910 6.5021 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 7.6647 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9702 8.8968 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 7.5759 -0.0059 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 7.5741 1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 7.6106 2.3695 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 7.6041 3.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 7.6395 4.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 7.6210 5.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 7.5781 6.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 7.5425 5.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2839 7.5554 4.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 7.5227 3.0713 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2718 5.3309 -0.2227 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7144 4.2509 -0.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4884 5.3903 -0.2283 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9294 14.3530 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4267 13.6117 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2353 12.9443 2.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1742 12.2826 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3656 12.9500 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 10.3541 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1834 7.8459 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5985 5.5435 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 9.8023 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 7.6774 4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 7.6446 6.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2659 7.5680 7.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 7.5044 6.2577 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 2 28 1 0 0 0 0 2 29 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 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 22 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 10 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 13 21 1 0 0 0 0 13 14 2 0 0 0 0 14 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 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC02751431 $$$$ ZINC02767261 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 3.9328 -0.2535 -1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 -1.1518 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 -1.7225 -1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -2.5425 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 -2.7952 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9862 -2.2278 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 -1.4082 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9873 -0.7896 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7367 0.5422 1.3634 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1093 0.9729 2.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6991 2.2550 2.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 2.6203 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 1.5910 0.7189 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 3.8664 1.2631 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 3.9514 0.6473 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 2.9361 -0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 5.3210 0.3605 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 3.5003 1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 4.4564 2.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8604 4.1024 3.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9184 2.7899 3.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1006 1.8353 3.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 2.1895 2.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 0.9888 1.6554 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 5.3031 4.2629 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5652 -0.8589 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2256 0.3124 -2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5538 0.4359 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5895 -1.5248 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3513 -2.9856 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 -3.4357 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3784 -2.4249 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 -0.7045 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4552 -1.4180 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6447 0.3976 3.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8488 2.8852 3.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9618 4.6801 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 5.4797 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 2.5126 4.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1426 0.8119 3.7405 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 7 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 7 1 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 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 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 37 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 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC02767261 $$$$ ZINC02792203 -OEChem-08230709443D 43 45 0 0 0 0 0 0 0999 V2000 4.0875 3.7246 -2.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 3.1412 -3.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 3.4974 -4.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 2.9624 -5.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 2.0710 -4.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 1.7190 -3.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1007 2.2498 -2.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 0.5885 -2.9217 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 -0.5285 -3.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 0.4618 -1.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 1.3122 -3.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8239 2.4560 -2.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 3.2473 -2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 4.2540 -1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 4.1098 -0.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 2.9731 -1.3459 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 4.9854 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 4.1677 1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 3.8829 2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 3.1276 3.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 2.6665 3.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 2.9556 2.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 3.7064 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 4.0689 0.5408 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 4.4674 2.0795 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 1.4880 -5.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7198 4.6471 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 3.0107 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9789 3.9380 -2.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 4.1940 -5.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 3.2409 -6.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1438 1.9713 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 0.9435 -3.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 3.0812 -3.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 5.0345 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 5.4703 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 5.7436 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 2.9014 4.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 2.0804 4.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 2.5951 2.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 0.5809 -6.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 1.2481 -5.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 2.2132 -6.5776 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 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 33 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 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 36 1 0 0 0 0 17 37 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 25 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC02792203 $$$$ ZINC02835499 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 2.2955 5.2710 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 5.9433 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 5.2590 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0892 3.8549 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 3.1706 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 3.9110 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 1.7655 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 1.0789 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 1.7466 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 3.1121 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 3.7489 0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6563 2.9287 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8829 3.8037 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7666 5.0110 0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1092 3.2447 0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2466 4.0542 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2699 5.3121 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3954 6.1072 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4955 5.6550 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4765 4.4045 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3545 3.6002 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3348 2.3701 1.4897 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4258 7.6785 -1.0071 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 5.8376 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0627 7.0232 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 5.7932 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 3.4033 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1024 1.2320 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 -0.0009 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 1.1775 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 2.3067 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 2.2921 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2044 2.2821 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4107 5.6688 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3709 6.2807 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3366 4.0546 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9991 2.3679 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 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 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 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 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 11 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 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 33 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 34 1 0 0 0 0 18 19 1 0 0 0 0 18 23 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 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 37 1 0 0 0 0 M END > ZINC02835499 $$$$ ZINC02852888 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 9.2415 -1.4790 -2.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4446 -1.2217 -1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1237 -0.8277 -1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3918 -0.5918 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9805 -0.7440 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2989 -1.1432 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0373 -1.3810 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3726 -1.7798 -0.1068 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8544 -2.7759 1.1252 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2133 -3.1062 0.8727 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4321 -2.1601 2.3342 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9362 -4.2722 0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2443 -5.3970 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3633 -6.4618 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2172 -6.3497 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3623 -4.7031 1.6989 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -0.1621 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 -1.6279 -0.5054 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -0.9668 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 -1.8194 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 -1.2977 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 0.0716 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 0.9232 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.4087 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7283 -0.5567 -3.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9972 -2.2387 -2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5753 -1.8279 -3.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6623 -0.7033 -2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4073 -0.5544 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7568 -1.2660 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0177 -1.4732 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1646 -5.4605 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5849 -7.3696 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4241 -7.0709 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8047 0.4047 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 0.4628 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 -2.8888 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 -1.9597 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 0.4767 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6354 1.9919 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 1.0742 -0.6526 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 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 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 31 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 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 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 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 22 23 2 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 24 41 1 0 0 0 0 M END > ZINC02852888 $$$$ ZINC02879053 -OEChem-08230709443D 43 45 0 0 0 0 0 0 0999 V2000 2.0705 1.4276 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 1.9162 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 1.6151 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9787 3.4020 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 3.8427 0.2516 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 4.2410 0.1262 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8431 5.6053 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 6.0325 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 7.3895 1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4318 8.3307 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 7.9371 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6432 6.5585 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 6.1654 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3986 7.1153 -1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1895 8.4754 -1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 8.8881 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3663 6.7334 -2.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 1.2450 0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9537 1.5439 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 2.5510 -1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 2.8490 -2.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7633 2.1521 -2.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0516 1.1516 -2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 0.8463 -1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9998 2.5671 -4.3056 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 0.3715 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 2.0017 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 1.5615 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 1.8718 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 2.2045 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 0.5545 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9246 3.8974 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 5.3061 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 7.7011 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 9.3791 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8134 5.1177 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7991 9.2086 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 9.9420 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2317 6.5928 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2589 3.0983 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 3.6297 -3.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 0.6087 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.0647 -0.3143 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 4 1 0 0 0 0 2 18 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 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 32 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 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 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 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC02879053 $$$$ ZINC02885034 -OEChem-08230709443D 41 44 0 1 0 0 0 0 0999 V2000 2.0312 6.8694 -1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 7.0243 -0.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 5.8872 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 4.6496 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 3.4946 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 3.5697 1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3213 4.8015 2.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 5.9638 1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 7.1761 2.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 4.8921 4.1197 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 2.1502 0.0014 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5633 2.2909 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 1.4079 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 -0.0313 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4801 -0.6006 0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 -0.6893 0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 -0.0267 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 1.3489 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 2.0056 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 3.4092 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 4.0132 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7119 3.2609 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 1.9005 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 1.2405 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 -0.1627 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 -0.7739 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 7.8512 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 6.2921 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 6.3469 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 4.5876 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 2.6649 2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 7.4992 2.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 1.4530 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3447 1.8764 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 -1.6361 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4205 4.0048 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 5.0915 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6661 3.7651 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5902 1.3310 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2587 -0.7545 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 -1.8527 0.0842 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 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 31 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 9 32 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 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 16 35 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 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 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC02885034 $$$$ ZINC02885035 -OEChem-08230709443D 41 44 0 1 0 0 0 0 0999 V2000 -1.3626 5.8328 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0788 5.2054 0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 3.8456 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 3.1314 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 1.7493 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 1.7823 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 3.1689 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3272 3.8656 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6909 0.9334 -0.0186 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 0.9749 0.0192 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3520 1.6704 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 0.0882 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 -1.0527 1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 -1.4449 2.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 -1.6394 -0.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -1.1397 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 0.1192 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2237 0.6049 -2.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8339 1.8715 -2.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 2.3114 -3.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4717 1.5245 -4.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8918 0.2934 -4.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 -0.1955 -3.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 -1.4615 -3.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 -1.9146 -2.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 6.9157 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9228 5.5355 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9065 5.5260 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1886 3.6548 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 4.0715 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 0.6778 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5817 -0.3078 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8393 -2.4201 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8197 2.4921 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9113 3.2845 -3.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9611 1.8976 -5.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9222 -0.3051 -5.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6488 -2.0733 -4.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5791 -2.8880 -2.3935 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 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 31 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 9 32 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 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 16 35 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 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 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC02885035 $$$$ ZINC02889301 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 -12.4344 -1.0134 2.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2489 -0.1561 3.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9821 0.2958 4.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8161 1.0901 5.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9094 1.4244 6.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1685 0.9693 5.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3380 0.1770 4.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9209 -0.3923 4.2903 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.8774 -0.0435 3.4971 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6419 0.4702 3.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2951 1.2400 4.8124 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0651 1.6702 4.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7575 2.3793 5.9297 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0717 1.2452 3.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 1.5238 3.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 1.1459 2.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 1.2660 2.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 0.9098 1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5763 0.4284 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 0.3106 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6742 0.6644 1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6130 -0.1578 -0.6809 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8135 -0.5042 -1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1130 0.2683 2.8920 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.3340 -2.0639 2.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4259 -0.8398 2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6774 -0.7566 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8329 1.4460 5.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7803 2.0417 7.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0215 1.2321 6.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9854 -0.6426 2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2445 2.0234 4.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 1.6369 3.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 1.0031 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0222 0.1471 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7499 0.5693 1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2644 0.3741 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4573 -0.8629 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 -1.2879 -1.5351 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 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 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 24 1 0 0 0 0 10 11 2 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 15 2 0 0 0 0 14 24 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 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 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 20 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC02889301 $$$$ ZINC02889858 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 -10.6176 3.2235 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1700 1.8217 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3265 0.7368 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8384 -0.5538 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1848 -0.7551 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0236 0.3264 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5174 1.6143 1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5744 2.9694 1.3656 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.9642 0.9432 0.4551 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1189 -0.1295 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4207 -1.4182 0.3449 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5088 -2.3571 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7996 -3.5427 0.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1086 -1.8971 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9677 -2.6176 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -1.9462 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 -0.6010 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3553 0.0236 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2005 -0.6784 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 -2.0122 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 -2.6483 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 -0.0575 0.1354 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -0.8367 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3437 -0.1256 0.1394 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.6664 3.6085 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2064 3.8621 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5806 3.2136 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1842 -1.3994 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5829 -1.7586 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0760 0.1662 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6170 1.8455 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0194 -3.6849 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 -0.0548 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2906 1.0608 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3772 -2.5515 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 -3.6857 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0479 -0.2218 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -1.6880 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -1.1947 -1.2372 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 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 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 24 1 0 0 0 0 10 11 2 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 15 2 0 0 0 0 14 24 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 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 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 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC02889858 $$$$ ZINC02899384 -OEChem-08230709443D 38 41 0 0 0 0 0 0 0999 V2000 0.2191 3.7992 -1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 2.9210 -1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 1.5457 -1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.7403 -1.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 1.3071 -2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 2.6761 -2.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 3.4828 -2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7312 5.2015 -2.3713 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1127 0.9739 -1.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 -0.3670 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0381 -1.2469 -0.8536 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -2.5160 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 -3.3182 -0.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 -2.9190 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 -4.1377 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 -4.3377 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3759 -3.3562 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7385 -3.5472 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2605 -4.7107 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4050 -5.6938 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 -5.5131 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1604 -6.7250 1.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4657 -6.5473 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5480 -5.1287 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3845 -1.3466 -0.4685 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 4.1115 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 4.6786 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 3.2427 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -0.3289 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.6803 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 3.1171 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6806 1.5252 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3907 -4.9603 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 -2.4501 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4040 -2.7892 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3747 -6.2750 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5438 -7.0934 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2412 -6.8701 1.2929 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 25 1 0 0 0 0 10 11 2 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 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 33 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 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC02899384 $$$$ ZINC02903814 -OEChem-08230709443D 35 37 0 0 0 0 0 0 0999 V2000 2.4187 -0.4952 2.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 0.9028 1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 1.5544 1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5137 2.8451 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7428 3.4752 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 2.8225 1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 1.5359 1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1729 0.7202 2.4777 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 0.9144 1.4545 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 1.5975 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0893 2.8805 0.7848 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2391 3.4186 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 4.6030 0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 2.5059 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7029 2.7630 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7310 1.7377 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0414 1.9429 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9985 0.9744 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6686 -0.1939 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3760 -0.4024 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4059 0.5538 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 0.9695 0.8915 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 -1.2160 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 -0.6452 3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 -0.6356 2.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 3.3557 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8272 4.4788 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 3.3174 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -0.0142 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9791 3.7209 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3013 2.8558 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0094 1.1296 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4241 -0.9468 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1268 -1.3166 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3978 0.3898 1.3574 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 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 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 22 1 0 0 0 0 10 11 2 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 15 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 30 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 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 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > ZINC02903814 $$$$ ZINC02942503 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 -0.6134 1.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.7505 -1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 -2.2334 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -2.9114 -1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 -4.2542 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -4.9693 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1225 -6.3515 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0465 -7.0096 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -6.3319 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3192 -4.9925 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -4.2805 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 -2.8933 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 -2.2157 -0.8169 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9722 -2.1240 -1.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4946 -2.6349 -2.9905 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2577 -1.4026 -2.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8122 -0.8192 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0099 -0.1416 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6689 -0.0495 -2.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1272 -0.6307 -3.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9271 -1.3058 -3.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3152 0.8744 -2.3545 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 -4.8984 -0.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 1.8490 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 1.8639 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 1.8543 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 -0.5173 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -0.4720 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 -2.3668 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 -6.8894 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 -8.0725 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 -6.8773 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 -4.4803 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3018 -0.8948 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4372 0.3145 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6456 -0.5548 -4.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5055 -1.7583 -4.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 -5.2423 -1.6568 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 2 0 0 0 0 2 4 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 14 2 0 0 0 0 5 6 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 7 25 1 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 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 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 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 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 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC02942503 $$$$ ZINC02956158 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 1.9614 -12.8493 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 -11.4747 -0.8022 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -10.5649 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -10.9919 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 -10.0821 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6939 -8.7236 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -8.2877 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 -9.2205 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 -6.8578 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1326 -5.9853 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4940 -6.5152 -0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 -5.7491 -0.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 -7.8339 -0.7336 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 -4.5281 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9578 -3.6591 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 -2.0976 -0.1862 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 -2.7534 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 -4.0496 -0.2581 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -2.0792 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2265 -0.7027 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 0.0892 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2057 1.4492 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 2.0246 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2175 1.2391 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -0.1239 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1929 1.8042 1.9669 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -12.9924 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5994 -13.1372 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 -13.4669 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 -12.0457 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 -10.4255 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -8.8896 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 -6.5004 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0163 -3.8603 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 -2.5627 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 -0.3587 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 2.0650 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 3.0885 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 -0.7367 1.3956 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 13 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 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 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 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 15 34 1 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 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 26 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC02956158 $$$$ ZINC02956286 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 -6.6562 0.2958 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6845 1.4146 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9119 2.7582 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8889 3.5713 -0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6608 3.1038 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9172 1.3511 -0.1177 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4846 3.7903 0.3772 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 3.1133 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 2.0474 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1379 1.3771 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 1.7727 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 2.8366 1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 3.5080 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2818 3.3016 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3318 2.7300 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6650 3.3072 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7731 2.7597 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0113 3.3082 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1829 4.4058 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1040 4.9626 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8306 4.4184 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7722 4.9578 -1.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5332 4.4638 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6071 4.9836 -1.8629 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2841 6.0384 -1.7463 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 6.5428 -1.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1292 -0.6579 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4387 0.3000 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1036 0.4362 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 4.7405 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8641 1.7411 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 0.5458 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 1.2498 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 3.1430 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 4.3393 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1805 1.8758 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6482 1.9050 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8632 2.8843 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1678 4.8291 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9789 6.8515 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6188 7.3988 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2641 5.7630 -2.2682 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 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 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 30 1 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 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 23 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 36 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 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC02956286 $$$$ ZINC02983249 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 7.1196 -6.2280 -2.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 -5.2016 -2.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7580 -5.8275 -2.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 -5.0481 -2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 -5.5924 -2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 -4.8015 -1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -3.4609 -1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 -2.9154 -1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 -3.7091 -1.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 -2.6585 -1.2176 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 -1.6513 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 -0.7649 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4795 0.2228 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7051 0.3447 1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 1.1754 2.5722 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2955 0.8665 2.9443 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 -0.1735 2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.5349 1.3967 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 -1.5386 0.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 -0.8250 2.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 -2.1192 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4801 -2.7204 2.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 -2.0466 2.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3316 -0.7648 3.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 -0.1510 3.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2091 -2.8808 2.8265 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 -7.0456 -2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9328 -6.6191 -3.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 -5.7505 -2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0673 -4.3840 -3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2288 -4.8104 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -6.6349 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 -5.2256 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 -1.8719 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8567 -3.2862 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -2.8047 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 -0.8697 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2994 0.9079 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 -2.6473 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6343 -3.7201 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1475 -0.2445 3.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 0.8486 3.3947 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 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 11 19 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 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 17 20 1 0 0 0 0 18 19 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC02983249 $$$$ ZINC03097564 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 -8.2965 -2.7208 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3161 -1.2717 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1476 -0.5374 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1712 0.8005 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3723 1.3961 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5348 0.6579 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5096 -0.6774 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6572 -1.4045 0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3802 2.8442 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3630 3.6268 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0232 2.9451 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9319 1.6122 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 0.9935 0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6723 1.6670 0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5027 1.0072 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 -0.2082 0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 1.7588 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 1.7830 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 3.1666 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 3.8504 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 3.1545 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 5.7413 0.0301 Br 0 0 0 0 0 0 0 0 0 0 0 0 -8.1130 -3.3455 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5049 -2.8790 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2575 -2.9859 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2188 -0.9990 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4653 1.1165 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8357 -1.8522 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3747 3.2608 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1222 2.9198 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7150 3.6960 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2614 4.6305 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1224 3.5408 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 0.0254 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 1.2556 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 3.7154 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 3.6887 0.0409 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 27 1 0 0 0 0 4 12 1 0 0 0 0 4 5 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 28 1 0 0 0 0 7 8 1 0 0 0 0 8 29 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 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 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 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 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 21 23 1 0 0 0 0 22 39 1 0 0 0 0 M END > ZINC03097564 $$$$ ZINC03177516 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 1.8256 -1.8446 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3431 -0.4170 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3513 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2778 1.7793 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 0.6476 -0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 3.1032 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 3.5743 -0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 4.8971 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4606 5.5314 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 6.8979 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 7.7057 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 7.1199 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 5.7513 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 4.5960 0.0119 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 2.2255 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 -0.8204 0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 -1.1966 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 -0.7509 -2.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5647 -1.1348 -3.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 -1.9636 -3.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2498 -2.4121 -2.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 -2.0348 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2852 -2.4794 -0.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -2.1836 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 -1.9064 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 -2.4764 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3589 4.9318 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5357 7.3570 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 8.7811 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 7.7350 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 2.4307 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 3.1640 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0585 1.7142 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 -0.1034 -2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 -0.7868 -4.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0825 -2.2615 -4.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1135 -3.0594 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9813 -1.9032 0.2628 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 6 2 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 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 15 1 0 0 0 0 7 8 2 0 0 0 0 8 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 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 13 2 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 14 15 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 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 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 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 24 39 1 0 0 0 0 M END > ZINC03177516 $$$$ ZINC03212126 -OEChem-08230709443D 38 41 0 0 0 0 0 0 0999 V2000 -4.7784 1.1901 1.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0952 0.3665 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 0.8112 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 -0.2618 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 -1.2948 -0.4129 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 -0.8785 0.6223 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4897 -2.5724 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 -2.7206 -2.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2084 -3.9816 -2.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4501 -5.0950 -2.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 -4.9503 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7320 -3.6924 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 -0.2705 -2.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 2.1469 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5251 2.9067 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2686 2.6028 -2.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0801 1.5432 -2.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6529 1.5467 -4.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4198 2.6017 -4.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6162 3.6578 -4.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0302 3.6719 -3.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 4.5927 -2.6185 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 4.1953 -1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 4.7990 -0.6001 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6458 1.6903 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1007 0.5399 2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 1.9359 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0479 -1.8511 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 -4.0978 -3.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4343 -6.0797 -2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 -5.8218 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9359 -3.5800 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 2.5363 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2616 0.7211 -2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 0.7259 -4.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8710 2.5977 -5.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4421 4.4749 -5.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 5.4177 -3.0276 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 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 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 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 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 12 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 23 1 0 0 0 0 15 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 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 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 37 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 M END > ZINC03212126 $$$$ ZINC03221213 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 4.4153 -3.4655 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 -2.7649 -1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 -2.6559 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 -1.9658 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 -2.7055 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 -2.0397 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 -2.6699 0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 -0.6896 0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 -3.6494 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 -0.6368 -0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 1.7577 0.0117 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 2.0963 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 3.5860 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 4.3440 0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 4.1204 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4504 3.2354 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7226 3.7053 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9622 5.0924 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2716 5.6005 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4734 6.9471 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3988 7.8342 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1161 7.3797 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 5.9948 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 5.4934 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3168 -4.4637 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 -3.5431 -2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1306 -2.8888 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -3.3416 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 -1.7667 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 -2.0792 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -3.6540 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 -3.7845 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 1.6912 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 1.6643 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2755 2.1696 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5528 3.0145 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1149 4.9259 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4819 7.3336 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5866 8.8978 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2927 8.0784 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 6.1695 0.0096 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 2 0 0 0 0 4 11 1 0 0 0 0 5 33 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 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 2 0 0 0 0 14 16 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 24 2 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 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC03221213 $$$$ ZINC03221213 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 4.4153 -3.4655 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 -2.7649 -1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 -2.6559 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 -1.9658 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 -2.7055 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 -2.0397 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 -2.6699 0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 -0.6896 0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 -3.6494 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 -0.6368 -0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 1.7577 0.0117 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 2.0963 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 3.5860 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 4.3440 0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 4.1204 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4504 3.2354 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7226 3.7053 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9622 5.0924 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2716 5.6005 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4734 6.9471 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3988 7.8342 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1161 7.3797 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 5.9948 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 5.4934 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3168 -4.4637 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 -3.5431 -2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1306 -2.8888 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -3.3416 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 -1.7667 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 -2.0792 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -3.6540 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 -3.7845 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 1.6912 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 1.6643 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2755 2.1696 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5528 3.0145 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1149 4.9259 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4819 7.3336 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5866 8.8978 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2927 8.0784 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 6.1695 0.0096 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 2 0 0 0 0 4 11 1 0 0 0 0 5 33 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 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 2 0 0 0 0 14 16 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 24 2 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 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC03221213 $$$$ ZINC03227946 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 8.6376 13.6032 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 14.0219 0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3264 13.0446 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7099 11.7113 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 10.7160 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 11.0494 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0129 12.3924 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 13.3845 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6035 14.6926 0.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 9.9870 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 8.7398 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 7.7302 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 6.4354 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 6.1432 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 5.3776 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 4.0282 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 3.1726 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 1.7542 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 1.7371 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 3.1168 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 3.8192 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 5.5438 0.0278 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 3.3639 -0.0173 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2861 14.4793 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8420 13.0006 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8268 13.0103 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7583 11.4524 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0569 9.6789 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9653 12.6546 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 15.0660 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 10.2462 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8241 7.9630 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 1.2074 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 1.1753 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 3.6427 0.0413 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 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 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 24 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 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 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 M END > ZINC03227946 $$$$ ZINC03278837 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 -3.6972 -2.1963 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7672 -1.1060 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 -0.2165 -0.4231 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 0.7546 -1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4769 0.9181 -2.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3267 1.9053 -3.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 2.7305 -3.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 2.5728 -2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 1.5832 -1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1767 1.3785 -0.0886 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1759 0.0020 -0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 2.4099 -0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 1.6818 1.3665 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 2.9710 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7571 3.8222 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 5.1104 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 5.5688 2.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 4.7347 3.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 3.4196 3.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 2.5881 4.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9205 3.0543 5.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3525 4.3476 5.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 5.1815 4.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0128 4.0804 -4.5851 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7294 -2.6950 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 -1.7465 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4906 -2.9242 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6979 -0.5491 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7316 -1.5646 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3437 0.2742 -2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0763 2.0329 -4.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 3.2211 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 0.9619 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 3.4844 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5201 5.7584 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5379 6.5728 2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 1.5836 3.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 2.4125 6.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 4.6932 6.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 6.1812 4.8752 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 2 28 1 0 0 0 0 2 29 1 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 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 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 33 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 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 23 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 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > ZINC03278837 $$$$ ZINC03283026 -OEChem-08230709443D 46 48 0 0 0 0 0 0 0999 V2000 1.6417 7.6760 7.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 6.5755 6.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 6.6117 7.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 5.2125 7.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 6.7984 5.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 6.8079 4.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 7.0123 3.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 7.2063 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 7.2015 3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 6.9928 4.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 7.4668 0.7464 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 7.9745 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 8.1655 0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 5.9793 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 5.1742 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 5.7446 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 4.9545 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 3.5846 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 2.9706 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 3.7730 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 3.1582 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 1.8032 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 1.0137 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 1.5747 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 2.8271 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 5.7069 0.5716 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 8.6470 7.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 7.5148 8.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 7.6501 7.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 5.8278 6.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 6.4506 8.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 7.5827 6.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 5.1867 6.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4015 5.0513 8.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 4.4285 6.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 6.6560 5.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 7.0201 2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 7.3575 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 6.9850 4.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 5.6672 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 6.8176 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 3.7575 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 1.3331 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 -0.0593 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 0.9503 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 2.5437 -0.0998 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 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 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 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 39 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 14 40 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 41 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 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 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > ZINC03283026 $$$$ ZINC03290932 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 -4.5186 10.0367 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1274 8.7471 -0.4616 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2978 7.6834 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 7.8787 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 6.7793 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 5.4892 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9828 5.3055 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8259 6.3959 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1687 6.2077 -0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7227 6.0863 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0393 6.2383 -2.4893 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1469 5.7713 -1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8314 5.6209 -2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1597 5.3269 -2.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2280 5.3106 -1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0122 5.5730 -0.6097 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 6.9786 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 6.1657 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1498 5.1884 -1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 4.8069 -2.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 3.8464 -3.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 3.2568 -3.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 3.6291 -3.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 4.5990 -2.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1056 5.1469 -1.4084 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6749 6.0697 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 6.7127 0.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2216 2.0447 -4.9289 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 10.7943 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9640 10.2420 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8367 10.0575 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 8.8756 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 4.6395 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3971 4.3109 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4282 5.7113 -3.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9747 5.1475 -3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1159 5.1137 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 7.7687 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2811 5.2640 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3104 3.5508 -3.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9318 3.1657 -3.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0351 4.8947 -1.5241 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 8 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 17 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 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 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 41 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 26 27 2 0 0 0 0 M END > ZINC03290932 $$$$ ZINC03291701 -OEChem-08230709443D 40 42 0 1 0 0 0 0 0999 V2000 3.6265 6.9924 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 7.5246 0.1674 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7995 6.8712 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 8.9159 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 9.8785 0.1956 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 9.0906 0.5459 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 10.3745 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7994 10.6757 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3377 11.9364 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8268 12.9248 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7710 12.6186 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 11.3538 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3966 14.2781 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9529 15.1327 -0.1231 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5326 14.6052 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 7.5681 0.4381 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 5.8447 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 5.2399 0.5066 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 3.8971 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 3.1264 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 1.7605 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 1.0869 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 1.8095 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 3.1777 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 4.4742 0.1131 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7039 6.9662 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 5.9860 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 7.6458 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 8.3224 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1898 9.9141 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1517 12.1681 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3741 13.3776 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4286 11.1166 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4033 14.4255 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4803 15.6570 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4574 13.9859 2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 3.6198 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1561 1.1955 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 0.0096 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 1.3001 -0.0689 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 4 1 0 0 0 0 2 16 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 29 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 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 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 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 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 16 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 22 23 2 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 24 25 1 0 0 0 0 M END > ZINC03291701 $$$$ ZINC03291702 -OEChem-08230709443D 40 42 0 1 0 0 0 0 0999 V2000 4.0994 6.7982 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 7.5032 0.1497 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6636 6.9435 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0127 8.8965 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 9.8329 0.5257 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1648 9.1019 -0.6438 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6279 10.3993 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 10.6531 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4568 11.9274 -1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5476 12.9765 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1714 12.7172 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7204 11.4389 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0357 14.3440 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 15.2660 -1.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5129 14.6020 -1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6618 7.5935 0.4005 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 5.8783 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0855 5.3033 0.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0753 3.9630 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 3.2225 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 1.8545 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 1.1493 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 1.8418 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 3.2119 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 4.4777 0.1331 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 7.3580 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 5.7905 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1775 6.7438 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 8.3463 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6969 9.8442 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5189 12.1227 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 13.5231 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6594 11.2380 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0171 13.7529 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 14.9655 -2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8263 15.3507 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2079 3.7408 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 1.3129 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0973 0.0710 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 1.3076 -0.0007 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 4 1 0 0 0 0 2 16 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 29 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 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 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 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 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 16 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 22 23 2 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 24 25 1 0 0 0 0 M END > ZINC03291702 $$$$ ZINC03296271 -OEChem-08230709443D 38 41 0 0 0 0 0 0 0999 V2000 -7.3335 2.2899 -1.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2807 1.8280 -2.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9885 1.9017 -2.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7450 2.4431 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8109 2.9017 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0982 2.8280 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3597 2.5251 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8104 3.6084 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2239 4.8043 1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 5.5301 1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 4.5401 1.6761 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 3.2313 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 2.0697 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 1.6558 -0.6308 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3846 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 2.0924 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 1.4137 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 0.0309 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.6767 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 6.7471 2.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 7.2910 2.4381 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3853 7.3733 3.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8315 8.5909 3.8386 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8527 5.3697 0.8304 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.3431 2.2304 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4705 1.4086 -3.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1673 1.5412 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6289 3.3176 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9241 3.1870 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 3.1723 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3105 1.9635 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 -0.4974 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 -1.7566 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -0.5573 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 6.7431 3.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 7.5844 2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 9.0492 4.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 14 2 0 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 25 1 0 0 0 0 10 11 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 13 14 1 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 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 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 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > ZINC03296271 $$$$ ZINC03349399 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 4.1682 5.6775 -8.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5801 4.4575 -9.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 4.5919 -11.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4308 3.4725 -11.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3325 2.2155 -11.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8609 2.0746 -9.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 3.1972 -9.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0069 3.0580 -7.8829 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 1.8089 -7.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 0.6355 -7.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9393 -0.5002 -7.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2058 -1.5766 -7.7597 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 -0.4025 -5.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 -1.3845 -4.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 -1.0403 -3.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 -2.0280 -2.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 -1.7030 -1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0061 -0.3918 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 0.5945 -1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 0.2773 -3.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 0.0216 0.6307 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 1.7976 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 1.3717 -5.7309 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 6.0640 -8.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 6.4418 -9.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 5.4092 -8.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1356 5.5720 -11.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7995 3.5800 -12.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 1.3432 -11.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7841 1.0927 -9.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 3.8451 -7.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 -2.4188 -5.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 -3.0445 -3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 -2.4634 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 1.6104 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 1.0414 -3.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 1.9733 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 2.3357 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6707 2.1510 1.7494 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 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 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 23 1 0 0 0 0 9 10 2 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 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 32 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 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 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 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > ZINC03349399 $$$$ ZINC03376956 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 1.2659 3.8429 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 2.3382 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 1.7135 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 0.3344 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 -0.4242 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 0.2052 -1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 1.5847 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 -1.7809 -0.5754 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 -2.4301 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5901 -1.7059 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 -2.3646 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 -3.7519 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 -4.4759 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 -3.8160 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0707 -4.4198 -0.5002 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3193 -3.8836 -1.4467 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4550 -2.4925 -1.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3899 -4.7999 -1.2641 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8047 -4.0382 -3.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6326 -2.9079 -3.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2299 -3.0278 -5.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9979 -4.2808 -5.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1694 -5.4132 -4.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5784 -5.2922 -3.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7515 -6.3970 -2.9083 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6038 -4.3977 -7.0474 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 4.2160 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 4.1527 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 4.2484 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 2.3043 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 -0.1531 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9712 -0.3828 -2.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 2.0751 -2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 -0.6268 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7233 -1.8008 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -5.5549 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -4.3790 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1915 -5.1970 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8133 -1.9304 -3.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0965 -2.1440 -5.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9887 -6.3907 -5.4056 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 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 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 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 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 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 23 41 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC03376956 $$$$ ZINC03418714 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 4.4298 -5.5287 -2.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 -5.3908 -1.4262 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9047 -4.1338 -1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 -3.9301 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4018 -2.6558 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 -1.5717 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9894 -1.7806 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 -3.0569 -1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -0.2008 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 0.1253 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 1.8408 -0.3089 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 2.0822 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 0.8219 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6867 0.7357 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 1.8064 0.9743 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 2.9579 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 3.0990 0.7746 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 -0.4535 0.3372 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 -0.4967 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -1.6451 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 -1.6886 1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4722 -0.5822 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9046 0.5671 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5496 0.6107 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8065 -0.6240 1.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7046 -6.5799 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 -5.1573 -3.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 -4.9541 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4439 -4.7702 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 -2.4980 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 -0.9436 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2619 -3.2189 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 -0.5042 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1874 3.8024 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -1.2569 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7053 -2.5051 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1218 -2.5829 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5226 1.4283 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1079 1.5056 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0437 -0.3330 2.2795 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 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 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 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 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC03418714 $$$$ ZINC03468172 -OEChem-08230709443D 39 40 0 1 0 0 0 0 0999 V2000 -5.9939 12.4902 -2.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7369 11.2197 -1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7876 10.5485 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5618 9.3801 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2853 8.8748 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 9.5434 -1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4450 10.7289 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4114 11.3897 -2.3505 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8447 9.0089 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 9.5932 -1.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 7.8724 -0.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 7.4048 -0.1648 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7118 7.7104 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 8.0092 1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 5.9016 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 5.2851 -0.0515 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 5.2423 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 3.8433 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 3.1416 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 1.7608 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 1.0759 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 1.7714 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 3.1539 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 0.9076 1.6592 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9200 13.3438 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2548 12.5898 -3.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9928 12.4560 -3.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7913 10.9370 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3901 8.8627 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1142 7.9632 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 11.1139 -3.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5898 9.0964 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 7.7036 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 7.6581 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 5.7377 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 3.6754 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 1.2151 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -0.0040 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 3.6967 1.3281 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 31 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 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 14 33 1 0 0 0 0 14 34 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 35 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 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 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 23 39 1 0 0 0 0 M END > ZINC03468172 $$$$ ZINC03473880 -OEChem-08230709443D 44 46 0 0 0 0 0 0 0999 V2000 2.4392 16.1337 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 14.6089 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 14.0530 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 14.0300 1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0218 14.2246 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 15.2045 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3323 14.8529 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6997 13.5197 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7314 12.5354 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 12.8853 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 11.8902 0.3072 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7566 10.5960 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9284 10.2833 0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 9.5375 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 7.9135 0.7432 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 6.8967 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 7.3050 0.9047 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 6.2936 1.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 5.1974 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0377 5.5579 1.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 3.8311 1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 3.3999 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 2.0523 1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 1.1963 1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 2.2960 1.4459 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 16.5460 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 16.4116 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 16.5296 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 12.9803 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 14.2373 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 14.5455 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 14.4972 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8108 14.2262 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0528 12.9542 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7115 16.2465 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0915 15.6209 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7450 13.2482 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0189 11.4946 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 12.1319 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 9.5461 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 9.7412 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9082 4.1029 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 1.6801 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 0.1228 1.7349 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 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 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 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 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 9 38 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 39 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 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 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 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC03473880 $$$$ ZINC03503847 -OEChem-08230709443D 37 39 0 1 0 0 0 0 0999 V2000 3.8989 6.8782 1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 7.5006 0.0161 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7377 6.8996 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 8.9005 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 9.8454 0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 9.1026 -0.6385 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 10.4055 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2894 11.4176 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7503 12.7023 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5504 12.9817 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8914 11.9765 -2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4379 10.6882 -1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7483 12.2798 -3.3172 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1526 13.4144 -3.4977 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0490 11.3947 -4.0980 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5886 7.5537 0.0287 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 5.8282 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 5.2280 0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 3.8828 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 3.1165 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 1.7468 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 1.0657 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1903 1.7838 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 3.1554 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3681 4.4486 0.0269 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5589 7.4792 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 5.8656 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9884 6.8462 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7244 8.3447 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 11.2000 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 13.4897 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9099 13.9872 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 9.9025 -2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 3.6160 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 1.1850 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 -0.0141 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 1.2683 0.0317 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 4 1 0 0 0 0 2 16 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 29 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 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03503847 $$$$ ZINC03503848 -OEChem-08230709443D 40 42 0 1 0 0 0 0 0999 V2000 3.6360 6.9883 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 7.5239 0.1610 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7974 6.8722 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 8.9155 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 9.8779 0.1827 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 9.0906 0.5459 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7561 10.3804 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8044 10.6817 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3455 11.9538 1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8493 12.9344 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7950 12.6428 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2526 11.3548 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 13.6860 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3488 13.4304 -1.9045 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8544 15.0719 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 7.5682 0.4219 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1865 5.8446 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 5.2402 0.4877 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 3.8973 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 3.1270 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 1.7608 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 1.0866 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1267 1.8088 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 3.1773 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3047 4.4735 0.1083 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1765 7.6400 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7143 6.9616 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2294 5.9817 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7815 8.3227 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1979 9.9187 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1599 12.1806 2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 13.9268 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4415 11.1211 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 15.0244 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3352 15.7015 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 15.4965 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 3.6209 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1568 1.1962 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 0.0092 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 1.2989 -0.0675 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 4 1 0 0 0 0 2 16 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 29 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 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 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 16 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 22 23 2 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 24 25 1 0 0 0 0 M END > ZINC03503848 $$$$ ZINC03503850 -OEChem-08230709443D 40 42 0 1 0 0 0 0 0999 V2000 4.1090 6.7941 1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 7.5050 0.1616 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6582 6.9480 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0175 8.8974 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4377 9.8334 0.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 9.1026 -0.6385 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 10.4058 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 10.6588 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 11.9439 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5755 12.9854 -1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1986 12.7427 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7288 11.4422 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2483 13.8511 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 13.6379 -1.3891 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 15.2511 -1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6665 7.5984 0.4258 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 5.8843 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 5.3115 0.5185 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 3.9718 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2777 3.2335 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 1.8658 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 1.1587 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 1.8490 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 3.2187 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 4.4821 0.1421 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 7.3511 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 5.7870 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1859 6.7379 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6689 8.3470 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6975 9.8480 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5261 12.1330 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9438 13.9876 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6668 11.2467 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8758 15.4088 -2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 15.9680 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7161 15.3748 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 3.7535 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 1.3261 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 0.0806 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0187 1.3132 -0.0008 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 4 1 0 0 0 0 2 16 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 29 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 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 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 16 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 22 23 2 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 24 25 1 0 0 0 0 M END > ZINC03503850 $$$$ ZINC03508003 -OEChem-08230709443D 36 37 0 0 0 0 0 0 0999 V2000 7.0426 -9.9912 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7879 -8.5215 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8369 -7.6780 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6079 -6.3290 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3279 -5.8193 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2726 -6.6627 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5064 -8.0181 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1903 -9.0780 0.4071 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9755 -6.1493 -0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5434 -5.6831 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 -5.7912 2.1053 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 -5.0276 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 -4.6141 2.5986 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 -4.0069 2.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -3.8278 1.9744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4814 -3.5597 4.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -2.9295 4.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 -2.5139 5.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 -2.7203 6.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 -3.3465 6.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 -3.7652 5.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3707 -2.3092 8.0771 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0406 -4.1264 -0.7674 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9413 -10.5199 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0511 -10.1321 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3195 -10.3845 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8373 -8.0741 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4294 -5.6732 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 -6.1291 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 -5.7362 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 -4.1553 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4541 -2.7692 3.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9528 -2.0230 6.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 -3.5045 7.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3492 -4.2519 5.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 -2.9747 8.6171 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 29 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 30 1 0 0 0 0 12 31 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 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 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 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC03508003 $$$$ ZINC03532883 -OEChem-08230709443D 37 40 0 0 0 0 0 0 0999 V2000 4.8731 -2.9526 -2.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 -3.2799 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 -2.5604 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 -3.3456 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7975 -4.3562 0.5552 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7705 -4.3249 -0.6506 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9816 -3.0518 2.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9715 -1.7325 2.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8001 -1.4649 4.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -2.5035 5.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6644 -3.8151 4.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 -4.0943 3.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 -1.3173 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4298 -0.2396 -0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 -1.3737 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -0.2046 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 1.0381 -0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 2.0922 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 3.4691 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 4.4196 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 4.0694 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0055 2.7300 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 1.7725 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 5.0252 0.0461 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6866 -2.3233 -2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 -3.8752 -3.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -2.4226 -2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0936 -0.9210 2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 -0.4428 4.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5206 -2.2897 6.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 -4.6221 5.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8402 -5.1186 3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 -2.2333 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 3.7752 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 5.4644 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 2.4404 0.0439 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 6 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 2 0 0 0 0 4 7 1 0 0 0 0 5 6 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 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 33 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 34 1 0 0 0 0 16 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 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 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC03532883 $$$$ ZINC03533556 -OEChem-08230709443D 41 44 0 0 0 0 0 0 0999 V2000 -11.4544 -0.8606 -3.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9128 -1.0056 -1.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1452 -0.7043 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0332 -1.0073 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1485 -1.4291 -0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0696 -1.4269 -1.4933 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7955 -0.8868 1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7667 -0.1968 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8358 -0.9760 -0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5377 1.1311 -0.5492 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2420 1.6081 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1206 0.9320 -0.3556 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9148 1.5346 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6414 0.9278 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5135 1.6814 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5642 3.0723 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 3.7050 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9364 2.9479 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6721 3.3010 -0.3822 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 3.8021 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 3.1391 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 2.5120 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 1.8342 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 1.7886 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 2.4167 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 3.0918 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9901 -1.7904 -3.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3113 -0.6379 -3.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7303 -0.0488 -3.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0919 0.1069 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3852 -1.6386 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7377 -1.0416 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2803 1.7527 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 -0.1494 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5551 1.1887 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 4.7832 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 2.5507 -2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6937 1.3431 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 1.2619 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 2.3796 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 3.5822 2.0445 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 6 2 0 0 0 0 2 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 7 1 0 0 0 0 5 6 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 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 33 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 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC03533556 $$$$ ZINC03535890 -OEChem-08230709443D 39 40 0 1 0 0 0 0 0999 V2000 7.1294 -9.2833 -2.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8836 -8.0216 -2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9436 -7.3536 -1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7282 -6.1934 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4529 -5.6929 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 -6.3582 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 -7.5356 -1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5502 -8.1933 -2.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -5.8289 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0661 -6.4103 -1.5856 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 -4.7002 -0.3717 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 -4.2373 -0.2600 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8659 -4.5351 -1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7756 -4.8563 0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 -2.7353 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -2.1160 -0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 -2.0803 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 -0.6807 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 0.0310 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 1.4119 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 2.0863 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 1.3794 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 -0.0016 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 3.8220 -0.0095 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 -10.1441 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3756 -9.3767 -3.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1198 -9.2418 -3.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9465 -7.7384 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5638 -5.6784 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2899 -4.7875 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3483 -7.9085 -3.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 -4.5585 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 -4.5088 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -5.9427 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -2.5787 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 -0.4948 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 1.9659 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 1.9081 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 -0.5528 1.3256 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 31 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 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 14 33 1 0 0 0 0 14 34 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 35 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 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC03535890 $$$$ ZINC03535891 -OEChem-08230709443D 39 40 0 1 0 0 0 0 0999 V2000 -5.0658 10.8755 -1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9805 9.9980 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 10.5648 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8123 9.7671 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 8.3985 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 7.8115 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1503 8.6223 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2914 8.0638 -1.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 6.3482 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3315 5.8416 -0.6938 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3333 5.5724 0.2358 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 4.1400 0.2520 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2156 3.8689 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2473 3.7498 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2563 3.4122 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 4.0352 0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 2.0690 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.3839 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1265 0.2224 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 -0.4542 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 0.0236 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 1.1807 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 1.8616 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 -0.8295 0.0177 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9039 11.0064 -2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0359 10.4071 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0425 11.8475 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 11.6366 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 10.2198 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 7.7805 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9897 7.9717 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 4.0208 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1976 4.2762 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 2.6745 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0701 1.5769 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 -0.1514 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 -1.3573 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 1.5518 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9419 2.7649 1.3456 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 31 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 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 14 33 1 0 0 0 0 14 34 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 35 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 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC03535891 $$$$ ZINC03558492 -OEChem-08230709443D 44 46 0 0 0 0 0 0 0999 V2000 5.0871 3.6971 -2.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8782 2.4831 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9332 1.8374 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7118 0.7033 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6665 0.1338 0.3669 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 0.2355 0.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3846 0.8305 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5327 1.9673 -1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 2.5881 -1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 2.0846 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 0.9619 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1153 0.3349 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 0.4622 -0.4666 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 1.3090 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 2.5020 -0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 0.7734 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 -0.1876 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 0.0294 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 1.8580 0.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 2.6070 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 2.3895 -2.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 3.1486 -3.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1874 4.1324 -3.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 4.3544 -2.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 3.5938 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4341 5.0891 -4.7104 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2085 3.3854 -3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2227 4.3559 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9812 4.2281 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9388 2.1919 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 3.4602 -2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 2.5611 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9887 -0.5364 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 -0.4949 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 -1.0453 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1450 -0.5282 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 0.3260 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 0.6888 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 -0.2815 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 -0.8491 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2512 1.6245 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6092 2.9768 -4.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7233 5.1225 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3763 3.7671 -0.1464 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 8 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 2 0 0 0 0 4 6 1 0 0 0 0 6 7 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 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 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 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 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 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC03558492 $$$$ ZINC03559681 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 -4.3822 15.9631 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9933 15.1295 0.1407 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5863 13.4152 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6009 12.4603 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2897 11.1305 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9483 10.7272 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9312 11.6905 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2508 13.0182 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6091 9.2984 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 8.9114 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 7.5316 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 6.6959 0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 7.1456 0.0569 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 5.7993 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 5.2343 0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 3.8939 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 3.1632 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 1.7929 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 1.7580 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 3.1305 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 4.3871 0.0493 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8145 15.6693 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8323 15.6781 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 17.0428 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6349 12.7720 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0767 10.3909 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8957 11.3835 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4673 13.7615 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3944 8.5570 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5291 9.6528 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 7.8116 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1269 3.6909 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 1.2589 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1485 1.2143 0.0187 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 8 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 27 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 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 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 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 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 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 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 20 36 1 0 0 0 0 21 22 1 0 0 0 0 M END > ZINC03559681 $$$$ ZINC03569966 -OEChem-08230709443D 34 35 0 0 0 0 0 0 0999 V2000 -4.6573 4.2284 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 3.3609 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3036 3.7589 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 2.9672 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 1.7698 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2895 1.3670 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 2.1692 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 0.1917 1.4023 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2106 1.5343 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 2.7429 -0.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 0.6985 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 1.2673 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 0.4269 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7172 -0.9618 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8502 -1.7433 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1044 -1.1554 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2297 0.2199 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1056 1.0134 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5257 -2.1469 0.3879 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3028 3.9459 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1943 4.0932 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3662 5.2736 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3130 4.6907 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2968 3.2802 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2967 1.8612 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 0.2709 2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0963 -0.0003 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 -0.3739 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 2.3397 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 -1.4209 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7599 -2.8160 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2106 0.6715 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2047 2.0854 0.0076 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 7 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 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 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 28 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 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 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 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 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 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > ZINC03569966 $$$$ ZINC03641000 -OEChem-08230709443D 37 41 0 0 0 0 0 0 0999 V2000 1.6629 -1.1476 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9881 -2.4934 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 -3.7250 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 -3.6747 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8983 -4.8442 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 -6.0810 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 -6.1403 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 -4.9690 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -5.0244 0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 -3.0689 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -3.9031 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 -3.9866 -0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3673 -2.5861 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 -1.1281 0.0138 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2236 -1.3013 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 -2.2977 2.3942 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 -2.2951 3.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9783 -3.2943 4.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7720 -3.1332 5.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5414 -1.9929 5.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5079 -0.9952 4.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 -1.1480 3.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 -0.1664 2.3114 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1874 -7.0691 0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4397 -6.4266 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 -5.0672 0.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 -0.3642 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 -1.1019 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 -1.0035 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6763 -2.7217 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3744 -7.0982 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 -4.1945 4.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7991 -3.9115 6.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1607 -1.8855 6.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 -0.1014 4.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6406 -6.4634 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 -6.8906 0.5835 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 13 2 0 0 0 0 2 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 30 1 0 0 0 0 5 26 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 24 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 9 11 2 0 0 0 0 10 12 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 14 15 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 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 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 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 37 1 0 0 0 0 M END > ZINC03641000 $$$$ ZINC03649196 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 2.4389 -4.9100 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 -4.2255 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 -4.6784 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -2.7853 0.5188 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -2.1437 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -2.7703 0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2228 -0.6789 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 0.0438 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 1.4182 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 2.0739 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 1.3603 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -0.0107 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4832 -0.9025 0.0282 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 2.1466 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7027 1.5949 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6553 0.5023 -1.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9822 2.3134 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1742 1.8627 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1508 2.8473 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5279 2.9352 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2190 4.0399 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5699 5.0814 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2176 5.0184 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4905 3.9016 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1632 3.5571 0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4684 4.0976 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -4.5873 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -4.6391 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 -5.9911 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4307 -4.4964 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 -4.1908 2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 -5.7596 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 -4.4075 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 -0.4666 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 3.1453 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 1.8750 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 3.0486 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3458 0.9222 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0410 2.1306 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2805 4.1054 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1319 5.9488 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7221 5.8332 0.9475 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 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 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 2 0 0 0 0 5 7 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 34 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC03649196 $$$$ ZINC03653299 -OEChem-08230709443D 41 44 0 1 0 0 0 0 0999 V2000 -8.1562 9.7806 -2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6026 8.3554 -2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8525 8.4056 -1.7694 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4840 6.6826 -1.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 6.2750 -1.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9809 4.9813 -1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0149 4.0717 -1.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2183 4.5433 -2.0976 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4393 5.8124 -2.0813 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7365 2.6206 -1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1321 1.8022 -2.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 0.4480 -2.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2053 -0.0993 -1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8012 0.7043 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 2.0628 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6302 2.9097 0.3166 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 3.8640 0.0453 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5408 4.6118 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7409 4.5187 -1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 3.1325 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 2.7281 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 2.0526 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 1.7888 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 2.1975 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 2.8712 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2723 3.3852 2.7245 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 1.9394 2.3659 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0502 10.2505 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6025 10.3563 -3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2101 9.7504 -2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7086 7.8855 -3.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1563 7.7797 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6478 2.2236 -3.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 -0.1880 -3.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0052 -1.1602 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2876 0.2717 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0394 2.8631 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 2.9368 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 1.7347 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 1.2643 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 2.6355 2.6357 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 2 31 1 0 0 0 0 2 32 1 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 2 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 10 1 0 0 0 0 8 9 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 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 37 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 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 27 41 1 0 0 0 0 M END > ZINC03653299 $$$$ ZINC03676733 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 7.4120 -2.7771 -4.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 -2.5052 -3.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7325 -1.8443 -2.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2866 -1.5887 -1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0344 -2.0075 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2257 -2.6737 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6800 -2.9275 -1.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -3.6427 -2.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0840 -3.1321 -2.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0570 -4.1403 -2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5466 -5.2134 -2.2212 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2278 -4.9326 -1.8423 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0196 -6.0845 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3555 -4.0216 -3.2888 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3150 -1.1887 -3.5202 I 0 0 0 0 0 0 0 0 0 0 0 0 4.1129 -0.9323 -1.3928 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 -0.7077 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 0.0279 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -0.6795 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -0.0047 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.3775 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 2.0849 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 1.4101 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0271 -3.7395 -4.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0584 -1.9904 -5.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5017 -2.7983 -4.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 -1.5211 -3.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6824 -1.8105 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8070 -2.9988 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6478 -3.1840 -3.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9629 -4.7769 -3.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4672 -0.1114 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 -1.6648 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 -1.7593 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 -0.5573 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 1.9048 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 3.1648 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 1.9628 -0.0211 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 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 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 15 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 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 17 18 1 0 0 0 0 17 32 1 0 0 0 0 17 33 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 34 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 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC03676733 $$$$ ZINC03704554 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 8.0409 -3.1289 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2299 -2.6755 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0362 -2.0078 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -1.5888 -1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7396 -1.8490 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9467 -2.5175 -3.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6843 -2.9293 -1.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1856 -3.7684 -2.2132 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 -1.4099 -4.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.5972 -5.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2188 -1.0190 -6.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 -0.5480 -5.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 -0.7755 -4.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 -0.9347 -7.4538 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7348 -4.1351 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0987 -3.1319 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8758 -2.4476 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6871 -1.8119 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3035 -2.7176 -4.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1296 -2.0844 -5.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7223 -1.3113 -8.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2689 -0.4991 -7.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 15 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 27 1 0 0 0 0 7 8 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 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 16 17 1 0 0 0 0 16 31 1 0 0 0 0 16 32 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 37 1 0 0 0 0 M END > ZINC03704554 $$$$ ZINC03704601 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 1.1378 3.6003 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 2.0936 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3804 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 -0.6829 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 0.0269 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 1.4249 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5443 2.1253 -0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 2.4670 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 3.2362 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3416 4.6151 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5169 5.3203 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7220 4.6473 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7513 3.2688 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5753 2.5632 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6979 -0.6971 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8867 -2.1028 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2431 -2.2503 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7606 -1.0113 -0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8973 -0.1651 -0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.4411 -0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -0.8896 0.0115 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 3.9584 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 3.9834 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 3.9489 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9606 1.9052 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 -1.7628 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2909 1.5566 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 3.0817 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 5.1412 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4940 6.3973 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6407 5.1986 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6928 2.7431 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5982 1.4863 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1328 -2.8760 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4695 -4.2859 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9161 -3.4316 -0.0880 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 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 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 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 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > ZINC03704601 $$$$ ZINC03704604 -OEChem-08230709443D 34 36 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 -1.5889 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0379 -2.0022 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2266 -2.6737 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6806 -2.9274 -1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9283 -2.5068 -3.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7364 -1.8406 -2.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 -1.2692 -4.3595 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.9626 -3.6446 -2.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8410 -4.1291 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8577 -4.7034 -1.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5603 -4.5373 -3.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5130 -3.9521 -3.3396 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9766 -5.3285 -1.3725 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6883 -1.8013 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -2.9987 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 -2.7024 -4.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7301 -4.0610 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6447 -5.7014 -1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0932 -5.3940 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 3 2 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 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 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 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 16 20 2 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 21 1 0 0 0 0 19 20 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > ZINC03704604 $$$$ ZINC03704609 -OEChem-08230709443D 34 36 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2867 -1.5888 -1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 -2.0029 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2296 -2.6755 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6838 -2.9298 -1.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9469 -2.5178 -3.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7423 -1.8439 -2.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -1.3985 -4.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2714 -1.5803 -5.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 -0.9982 -6.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3944 -0.5303 -5.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 -0.7626 -4.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 -0.9076 -7.4537 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3185 -3.8450 -2.2343 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6923 -1.8035 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8111 -3.0002 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3037 -2.7180 -4.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1399 -2.0662 -5.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 -1.2820 -8.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.4695 -7.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 3 2 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 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 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 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 15 19 2 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 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > ZINC03704609 $$$$ ZINC03798768 -OEChem-08230709443D 38 41 0 0 0 0 0 0 0999 V2000 -0.9793 13.2675 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0965 12.2022 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 10.9075 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 10.6736 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 11.7524 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 13.0423 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 9.2881 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7845 8.9316 0.0734 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5667 9.5545 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8368 7.5671 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 7.1213 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 8.1984 0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 5.7132 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 5.4099 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 4.0092 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 3.5046 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0833 2.2012 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3750 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 2.5192 0.0211 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 -0.6338 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 0.1424 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 1.5813 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 14.2791 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 12.3846 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 10.0768 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 11.5780 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 13.8782 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7281 6.9572 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 4.9235 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 6.1996 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 -0.5298 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -1.6724 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 -0.5892 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1234 0.1529 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 -0.3489 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 2.1563 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8712 1.5830 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 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 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 12 2 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 2 0 0 0 0 10 29 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 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 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 20 21 1 0 0 0 0 20 32 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 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC03798768 $$$$ ZINC03806538 -OEChem-08230709443D 46 49 0 0 0 0 0 0 0999 V2000 0.5381 9.6541 -3.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 8.7324 -3.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 7.5857 -3.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 7.3536 -2.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 6.1884 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 5.2530 -2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 5.4752 -3.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 6.6452 -4.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 6.8691 -5.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 4.5520 -4.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 3.3733 -3.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 5.9400 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 5.2378 0.0299 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 3.8595 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 3.1603 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 1.7833 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 1.7450 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 3.1415 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 3.8808 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 3.2969 0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 5.3530 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 5.9807 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 7.3722 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2828 8.1123 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 7.4843 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6053 6.1203 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 9.8462 0.0731 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 10.5231 -3.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 9.1705 -2.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 9.9715 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 8.0839 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 4.3459 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7108 7.3319 -5.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 2.7225 -3.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5405 3.6500 -2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 2.8482 -2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 6.8925 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 5.3303 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 3.6990 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 1.2482 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 1.1927 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 7.8709 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 8.0775 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5712 5.6371 0.0736 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 8 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 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 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 11 35 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 23 1 0 0 0 0 13 14 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 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 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 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 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 44 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > ZINC03806538 $$$$ ZINC03817166 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 -3.7426 3.3182 2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3733 3.1264 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6097 3.6749 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1898 3.5005 -0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5352 2.7752 -1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2963 2.2259 -1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7073 2.3935 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 1.8029 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2802 0.6084 0.2012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 2.6609 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3009 4.0358 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1907 4.8294 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 4.2773 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 2.9118 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0703 2.1040 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 0.4009 0.6052 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 5.0917 0.1123 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 6.4810 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 7.1296 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 8.5010 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 9.2314 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 8.5940 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5740 7.2180 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 6.5706 2.2906 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1397 4.2263 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5237 3.4049 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1082 2.4622 2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1260 4.2420 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 3.9326 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9935 2.6432 -2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7844 1.6642 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 4.4683 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 5.8891 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 2.4863 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 4.6974 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7574 6.5628 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 9.0039 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 10.3031 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 9.1677 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 5.6081 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 7.0845 3.0446 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 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 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 35 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 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC03817166 $$$$ ZINC03848547 -OEChem-08230709443D 40 44 0 0 0 0 0 0 0999 V2000 -0.6723 9.3283 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 8.8429 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 7.5502 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1365 7.5658 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8588 6.3837 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2057 5.1755 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 5.1457 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0817 6.3413 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 6.0133 0.2366 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 6.6531 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 4.6690 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8172 4.0649 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 2.6310 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 1.8558 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 2.2439 -1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 3.4203 -1.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 1.3002 -2.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2242 1.2566 -3.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9498 2.2411 -4.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 1.8874 -5.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0578 0.5544 -5.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 -0.4357 -4.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4142 -0.0920 -3.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 -0.8180 -3.0497 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 -0.0153 -2.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 0.0791 -1.0003 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 10.2633 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 8.5772 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 9.4903 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 9.5940 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 8.6809 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6584 8.5070 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9379 6.4101 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7703 4.2564 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 4.1547 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 2.1871 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 3.2804 -3.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4313 2.6536 -5.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7754 0.2902 -6.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 -1.4718 -5.0862 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 8 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 33 1 0 0 0 0 6 7 2 0 0 0 0 6 34 1 0 0 0 0 7 12 1 0 0 0 0 7 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 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 26 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 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 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC03848547 $$$$ ZINC03851262 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 -2.3637 3.5586 2.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 2.9305 2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 1.9948 1.2909 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 1.3452 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 1.6099 1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 0.9634 1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 0.0302 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 -0.2323 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 0.4209 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -0.6663 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 0.0401 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8772 1.5195 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 2.1576 -0.0535 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 2.1418 -0.2561 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1883 1.4784 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2657 0.1169 -0.3806 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1570 -0.6464 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 -1.8613 -0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5184 -0.5008 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0244 -0.8030 -1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2590 -1.4112 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9919 -1.7195 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4923 -1.4204 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2591 -0.8067 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7729 -0.5097 1.8574 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6844 2.3986 -0.5086 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 4.0732 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 2.7777 2.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3154 4.2723 3.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 2.4159 3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 3.7113 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 2.3283 2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 1.1694 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2605 -0.9496 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8046 0.2196 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 -1.7328 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4533 -0.5626 -2.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6527 -1.6460 -2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9570 -2.1946 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0671 -1.6625 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1709 3.7106 -0.4540 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 17 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 15 2 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 22 23 2 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 24 25 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC03851262 $$$$ ZINC03851265 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 0.1841 2.0080 8.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 2.5420 7.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 3.8293 7.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 4.4465 6.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 5.7022 5.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 6.3286 4.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 5.7036 3.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 4.4401 3.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 3.8216 4.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 6.3690 2.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 5.6634 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 6.2306 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 7.3436 -0.3359 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 5.4918 -1.1885 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 4.2926 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 3.6886 0.1941 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 4.3107 1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 3.7726 2.4121 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 2.4017 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 1.2867 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 0.0200 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 -0.1392 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 0.9683 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 2.2396 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 3.3221 0.5009 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 3.4127 -2.4492 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 1.9251 9.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 2.6924 9.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 1.0261 8.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 2.6250 6.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 1.8576 6.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 6.1821 6.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 7.3028 4.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0585 3.9561 2.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 2.8471 5.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 7.4120 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 1.4093 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 -0.8475 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6021 -1.1310 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0680 0.8407 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6519 4.3598 -3.4495 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 17 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 15 2 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 22 23 2 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 24 25 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC03851265 $$$$ ZINC03852780 -OEChem-08230709443D 42 43 0 0 0 0 0 0 0999 V2000 0.0263 1.6940 1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 0.1708 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 -0.4211 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 -1.9214 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 -2.6934 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 -4.1615 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0226 -4.8173 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 -6.1844 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 -6.9058 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 -6.2616 2.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 -4.8941 2.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 -2.1184 1.6531 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9704 -2.9106 2.3553 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3801 -2.5208 3.9117 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4204 -3.4105 4.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1631 -2.4160 4.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0857 -0.9066 3.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 0.2042 4.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8302 1.4708 4.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1931 1.6264 3.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0017 0.5141 3.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4476 -0.7518 3.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8883 3.2168 3.7842 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9156 2.1157 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 2.0915 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 1.9600 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 -0.0951 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 -0.2267 2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 -0.1551 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 -0.0235 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 -2.3712 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6269 -4.2558 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 -6.6928 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -7.9762 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4396 -6.8300 3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7585 -4.3922 3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -1.1701 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3658 -3.6874 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 0.0824 4.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1985 2.3387 4.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0656 0.6350 3.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0787 -1.6201 3.5771 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 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 12 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 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 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 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 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 39 1 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 23 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > ZINC03852780 $$$$ ZINC03853757 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 -2.4130 4.7679 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4212 3.5056 0.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 3.0037 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 3.7093 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 3.1883 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 1.9532 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 1.2578 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 1.7782 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2952 1.0894 -1.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 3.9312 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 3.2617 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 1.8061 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 1.6274 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8243 2.8076 0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 3.8420 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 5.0250 0.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8386 0.3090 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 -0.8611 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 -2.0894 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0825 -2.1645 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8418 -1.0084 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2287 0.2262 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9318 -3.8531 0.3812 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8214 4.6912 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9766 5.5232 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 5.0520 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 4.6600 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 1.5482 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 0.3070 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 0.4761 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 5.0027 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0882 1.0342 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0025 -0.8039 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1176 -2.9948 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9166 -1.0738 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8221 1.1271 0.4036 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 10 1 0 0 0 0 6 7 2 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 8 9 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC03853757 $$$$ ZINC03853758 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 -2.2299 0.5788 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 1.6805 -0.6744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 2.0612 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 1.3904 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 1.7895 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 2.8648 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 3.5235 1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1472 3.1265 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 3.7812 1.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 1.0861 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6522 1.7940 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0185 1.2583 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8416 2.3248 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 3.4813 -0.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 3.2581 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 4.0992 -0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3085 2.2364 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9336 0.9886 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 0.9130 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0606 2.0705 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4477 3.3106 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0779 3.4002 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9395 1.9572 -0.9236 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 0.8206 -2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 -0.3042 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2198 0.3795 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 0.5633 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1268 3.1755 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 4.3516 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4812 4.5293 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 0.0135 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3049 0.2173 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3448 0.0851 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7879 -0.0511 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0438 4.2096 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6011 4.3679 -0.4979 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 10 1 0 0 0 0 6 7 2 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 8 9 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC03853758 $$$$ ZINC03855120 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 11.7748 4.3860 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8039 5.5682 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3672 5.0506 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4604 6.1547 0.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1364 5.8666 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7206 4.5412 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 4.2378 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4356 5.2631 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 6.6040 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2041 6.8944 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9383 7.6049 0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 4.9413 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 3.8728 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 3.3084 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 3.6396 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 2.9060 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 1.8417 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 1.5094 1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 2.2363 1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 2.1129 2.1431 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 3.0446 1.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3598 3.1793 2.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 3.3133 -0.8939 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.6477 3.8346 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7983 4.7547 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5700 3.7266 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0087 6.2276 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9309 6.1196 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1624 4.3912 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2401 4.4992 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4540 3.7485 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0779 3.2075 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5325 7.9204 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 7.8452 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 5.5420 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 4.4670 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 1.2693 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 0.6803 2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 1.4402 2.8076 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 5 10 2 0 0 0 0 5 6 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 7 32 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 11 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 21 1 0 0 0 0 13 14 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 36 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 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 39 1 0 0 0 0 21 22 2 0 0 0 0 M END > ZINC03855120 $$$$ ZINC03856434 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 -5.5351 6.4886 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2089 5.7421 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4676 4.3755 -0.7107 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 3.5694 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 4.0894 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0138 3.2912 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 1.9347 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 1.4071 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5741 2.2314 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6517 0.0985 0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 1.5477 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 2.8195 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 3.6781 1.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 2.8284 1.9276 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 1.6944 1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 0.9357 0.8338 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4734 1.3527 1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0323 0.1476 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 -0.1625 1.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0837 0.7120 2.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5335 1.9056 3.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2345 2.2306 2.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8660 0.2748 3.0334 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.3377 7.5310 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1188 6.0278 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0936 6.4387 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 6.2028 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6504 5.7919 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 5.1320 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 3.7027 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5725 1.8342 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6895 -0.0773 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 0.0737 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 -0.5377 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7696 -1.0918 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1230 2.5836 3.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 3.1621 3.0237 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 2 28 1 0 0 0 0 2 29 1 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 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 17 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 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 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 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC03856434 $$$$ ZINC03856435 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 4.7250 4.0355 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 3.1025 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 3.8544 -0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 3.1715 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 1.7997 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 1.1010 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 1.7626 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 3.1508 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 3.8440 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 3.8030 -0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 1.0164 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 -0.3606 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6462 -1.2553 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8217 -0.9402 -0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 -2.5003 -0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 -2.4150 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 -1.1775 -0.1243 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8771 -3.5765 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 -3.3885 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -4.4778 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 -5.7551 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -5.9479 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3953 -4.8674 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -7.2425 -0.4892 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 4.8078 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6362 3.4621 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 4.5014 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 2.6367 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 2.3302 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0871 1.2858 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 0.0374 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 4.9078 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 3.8397 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4328 1.5413 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -2.3925 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 -4.3342 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 -6.9465 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4633 -5.0191 -0.4758 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 2 28 1 0 0 0 0 2 29 1 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 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 17 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 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 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 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC03856435 $$$$ ZINC03857569 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 1.5006 4.4254 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 3.0199 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 2.6334 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 1.3443 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 0.4380 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 0.8184 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 2.1125 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 2.5016 0.0469 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8791 3.0264 -1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 3.1664 -2.0731 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 3.4235 -1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8590 3.9710 -2.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1710 4.4617 -2.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7639 4.8858 -3.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1153 4.6430 -4.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4333 3.4418 -4.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8220 3.2247 -6.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8908 4.1849 -7.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5681 5.3725 -6.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1799 5.6087 -5.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0931 3.2136 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2739 3.5179 0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4881 2.6804 1.1463 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2171 2.3490 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 1.6631 2.6007 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 4.4671 1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3737 4.7206 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6754 5.1050 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 3.3402 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6241 1.0446 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -0.5683 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 0.1102 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2852 4.0181 -3.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7113 4.5031 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7121 5.4013 -3.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3828 2.6898 -4.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 2.3009 -6.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4130 4.0066 -8.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6169 6.1161 -7.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7072 6.5360 -5.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 1.6814 3.4409 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 7 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 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 24 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 12 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 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 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 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 40 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 24 25 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC03857569 $$$$ ZINC03857571 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 7.5425 5.2487 2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4513 6.0038 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5084 7.3840 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4185 8.0777 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2774 7.3925 -1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2254 6.0125 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3150 5.3129 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2621 3.9128 -0.2596 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0670 3.2939 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 3.9327 -0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0520 1.8216 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 1.1080 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 1.7825 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4903 1.0958 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 1.8026 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 1.0991 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 1.7714 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 3.1365 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 3.8397 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 3.1842 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3548 1.1368 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4214 -0.0813 -0.2891 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4624 1.8855 -0.3831 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4181 3.1983 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9344 4.0842 -0.5183 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5871 5.0279 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1230 5.8554 3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9834 4.3165 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6185 7.9219 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4589 9.1570 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2082 7.9371 -2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1149 5.4779 -2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 0.0334 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 2.8479 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 0.0303 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 0.0336 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 1.2313 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 3.6563 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0481 4.9050 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 3.7343 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8395 3.0070 -0.6102 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 7 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 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 24 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 12 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 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 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 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 40 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 24 25 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC03857571 $$$$ ZINC03857620 -OEChem-08230709443D 41 44 0 0 0 0 0 0 0999 V2000 -1.5390 3.3666 1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 2.9292 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7754 3.7644 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 2.9023 -2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 3.1361 -3.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 2.0858 -4.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 0.8016 -4.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 0.5569 -2.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4795 1.6031 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 1.6673 -0.3717 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 0.9052 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0002 5.1558 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 5.6824 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2672 4.8097 -1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 3.5954 -1.9205 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3742 5.3834 -2.4805 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5021 6.6877 -2.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5407 7.5675 -2.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 7.1348 -1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5163 7.9211 -1.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7678 8.9437 -2.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4557 9.5890 -3.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6852 10.9449 -3.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2157 11.6615 -2.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5221 11.0227 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2999 9.6661 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9961 7.3359 -3.2397 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 3.2184 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 2.7759 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2709 4.4217 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0347 4.1354 -3.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 2.2637 -5.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4102 -0.0145 -4.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 -0.4470 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 5.8121 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0376 9.0306 -4.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4465 11.4466 -4.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3907 12.7223 -2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9360 11.5852 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5394 9.1678 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6826 6.1351 -3.5134 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 10 1 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 7 8 2 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 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 19 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 17 2 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > ZINC03857620 $$$$ ZINC03857621 -OEChem-08230709443D 41 44 0 0 0 0 0 0 0999 V2000 0.7015 -2.8322 3.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 -2.8152 2.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1049 -2.2906 1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 -2.5008 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 -2.2060 -0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6245 -2.5434 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 -3.1736 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2733 -3.4714 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0312 -3.1383 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4663 -3.3046 2.4274 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 -3.7215 3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 -1.6840 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -0.3693 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5581 0.2532 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6003 -0.3774 -0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4997 1.5278 -0.5601 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 2.2284 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 1.7351 -0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 0.4662 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9312 0.0272 0.8606 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 2.5576 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1727 3.3698 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 4.1836 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1612 4.1812 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 3.3692 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 2.5577 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 3.8951 -1.0701 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 -1.8826 4.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4124 -3.6446 4.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 -2.9816 3.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6591 -1.7156 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 -2.3158 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5280 -3.4339 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0106 -3.9630 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 -2.2421 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 3.3685 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 4.8192 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0355 4.8151 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5997 3.3697 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 1.9242 -1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 3.9915 -1.4627 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 10 1 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 7 8 2 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 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 19 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 17 2 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > ZINC03857621 $$$$ ZINC03857645 -OEChem-08230709443D 41 44 0 0 0 0 0 0 0999 V2000 3.9684 -0.1766 2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -0.7659 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3946 -0.0572 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 -1.0394 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 -0.9552 -1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 -2.0900 -2.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 -3.3107 -2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 -3.4072 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4391 -2.2730 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 -2.0622 0.7027 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 -2.7540 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 1.3235 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 1.7602 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 3.1908 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 4.0308 0.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8306 3.5451 0.4787 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 2.6607 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 1.3213 0.8282 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 0.8181 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0814 -0.3774 0.7829 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 0.4524 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 0.1479 2.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0033 -0.7082 2.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7155 -1.2620 1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3757 -0.9615 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3243 -0.1016 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 0.1959 -1.2392 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4223 3.2355 0.9327 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 -0.1301 3.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 -0.8016 2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 0.8282 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 -0.0054 -2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 -2.0284 -3.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 -4.1940 -2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5585 -4.3627 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 2.0415 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3946 0.5802 3.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2718 -0.9450 3.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5392 -1.9306 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9343 -1.3951 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 4.6196 0.7509 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 2 0 0 0 0 3 4 1 0 0 0 0 3 12 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 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 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 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 19 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 17 2 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 21 1 0 0 0 0 19 20 2 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 28 41 1 0 0 0 0 M END > ZINC03857645 $$$$ ZINC03858609 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 8.2979 9.9065 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0290 8.4039 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6202 8.1763 0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 6.8839 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1405 5.8595 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7306 4.5395 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3909 4.2298 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 5.2540 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 6.5915 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9346 7.5927 0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 4.9310 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 3.8755 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 3.3095 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 3.6355 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 2.9028 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 1.8431 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 1.5165 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 2.2433 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 2.1241 2.1545 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 3.0531 1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 3.1906 2.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 3.3399 -0.9801 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.3724 10.0802 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8953 10.4093 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8176 10.3006 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4315 7.9012 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5093 8.0099 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1936 6.0912 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4660 3.7488 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0778 3.1987 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 7.8286 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 5.5280 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 4.4584 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 1.2707 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 0.6918 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.4556 2.8234 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 26 1 0 0 0 0 2 27 1 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 2 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 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 20 1 0 0 0 0 12 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 33 1 0 0 0 0 15 16 1 0 0 0 0 15 22 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 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 M END > ZINC03858609 $$$$ ZINC03859341 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 -10.4407 -3.5383 2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4624 -3.2137 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8973 -3.3103 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9684 -1.8888 0.4112 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6228 -1.7411 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7888 -2.8329 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4287 -2.6899 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8786 -1.4396 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7246 -0.3413 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0834 -0.4984 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4267 -1.2801 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8920 -0.4332 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 0.2577 -2.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8086 0.2002 -2.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6805 0.9730 -2.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 0.7496 -2.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 -0.0644 -1.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 1.3543 -2.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 2.2185 -3.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0294 2.7751 -4.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 2.4837 -3.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 1.6327 -2.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 1.0679 -1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -0.0007 -0.4639 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.0707 -2.8279 2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8175 -4.5488 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4184 -3.4695 2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8324 -3.9241 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9128 -3.0790 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2741 -4.3208 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5273 -2.5999 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2137 -3.7953 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7822 -3.5385 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3067 0.6252 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7361 0.3456 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7745 -1.8256 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8387 1.5437 -3.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0773 2.4469 -4.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 3.4400 -4.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 2.9228 -3.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 1.4091 -1.7284 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 2 4 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 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 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 17 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 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 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 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC03859341 $$$$ ZINC03860015 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 6.6729 -2.6041 3.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2749 -2.7923 1.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7134 -4.1795 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8567 -2.6716 1.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 -1.4201 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 -0.3204 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 0.9464 1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 1.1322 1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 0.0197 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 -1.2424 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 2.4826 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 3.5584 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2925 4.9870 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1805 5.4629 1.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 5.6568 0.8519 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4703 4.7359 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0049 3.5168 0.7899 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 5.0795 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3106 6.4111 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6437 6.7243 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5686 5.7238 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1647 4.4031 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8341 4.0743 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2835 2.2683 0.1958 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.7546 -2.6961 3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3605 -1.6158 3.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1871 -3.3663 3.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7607 -2.0300 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 -4.3135 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7951 -4.2715 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2276 -4.9417 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 -0.4649 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 1.7994 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 0.1566 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 -2.1002 1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 2.6363 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5599 6.6212 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5897 7.1935 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9662 7.7534 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6106 5.9756 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8916 3.6275 -0.0571 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 2 4 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 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 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 17 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 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 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 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC03860015 $$$$ ZINC03863717 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 3.6844 -4.4621 1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 -3.3049 1.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 -2.6386 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3771 -3.0884 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2713 -2.4062 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8730 -1.2716 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 -0.8110 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 -1.4921 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -1.0078 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9768 0.2678 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 0.9342 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 0.3439 -0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6693 2.1964 -0.8996 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7902 2.8483 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0548 1.6167 -0.8944 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 4.1536 -1.5555 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8339 5.0038 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4052 4.5567 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 5.3989 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 6.6864 -1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 7.1356 -2.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 6.2999 -2.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 6.8665 -2.6312 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0331 -5.1926 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 -4.1778 2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 -4.8986 2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6966 -3.9715 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2879 -2.7595 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5802 -0.7461 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2733 0.0735 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 -1.6663 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8211 4.4875 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 3.5516 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 5.0516 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 7.3427 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 8.1416 -2.5158 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 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 15 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 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 1 0 0 0 0 M END > ZINC03863717 $$$$ ZINC03863940 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 -7.1199 4.7356 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7594 4.0435 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9443 2.6265 -0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8260 1.8577 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5846 2.4539 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 1.6581 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5522 0.2616 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7955 -0.3232 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9345 0.4670 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1578 -0.1164 -0.3346 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 2.2844 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 1.7482 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 2.1296 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 3.0796 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3843 3.2013 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 2.3793 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 1.4328 2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8398 1.2962 1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 0.4421 2.3994 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 0.6605 1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3606 0.0644 2.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6394 2.5407 1.9206 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.6097 4.4355 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7403 4.4480 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9788 5.8164 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2696 4.3436 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1390 4.3311 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 3.5306 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 -0.3554 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 -1.3995 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5767 -0.2789 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 3.1700 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 3.7198 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 3.9380 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 0.7979 2.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 -0.2269 3.0836 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 26 1 0 0 0 0 2 27 1 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 2 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 11 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 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 20 1 0 0 0 0 12 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 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 22 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 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 M END > ZINC03863940 $$$$ ZINC03866679 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 3.2779 13.7541 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 12.2796 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 12.1615 0.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 10.9099 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7995 9.8154 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 8.5516 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 8.3477 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 9.4530 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 10.7275 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 9.2693 0.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 6.9943 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 6.0926 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3993 4.6510 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 3.8029 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 2.4718 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 1.9810 -1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 2.8156 -2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 4.1606 -1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 5.1975 -2.4932 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9422 6.3522 -1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 7.4251 -2.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 0.3037 -2.1054 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 14.3090 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 14.1597 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3640 13.8442 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3123 11.7247 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 11.8740 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 9.9678 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 7.7078 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 11.5801 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6741 9.1435 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 6.7024 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 4.1852 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 1.8108 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9553 2.4230 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 5.0999 -3.2126 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 26 1 0 0 0 0 2 27 1 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 2 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 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 20 1 0 0 0 0 12 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 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 22 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 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 M END > ZINC03866679 $$$$ ZINC03866917 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 0.8818 5.4732 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 4.1009 -0.2281 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 3.2134 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8458 3.6733 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8912 2.8213 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 1.4327 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7562 0.5425 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5152 -0.7952 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 -1.2989 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 -0.4647 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 0.9177 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 1.8485 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1231 1.3566 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 1.6740 -1.1526 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 2.3775 -2.2159 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 2.8981 -3.4758 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 3.7216 -4.2865 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 1.7516 -3.9856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4431 3.9454 -2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 3.4100 -2.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6266 4.2305 -1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3968 5.5892 -1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 6.1253 -2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 5.3032 -2.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7328 6.7132 -1.0113 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 5.5651 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 6.0605 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3514 5.8409 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 4.7352 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 3.2158 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7649 0.9185 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 -1.4768 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0577 -2.3649 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -0.8676 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5407 0.7278 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 2.5597 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8325 2.3498 -2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5690 3.8115 -1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 7.1860 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 5.7217 -2.9980 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 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 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 18 2 0 0 0 0 16 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC03866917 $$$$ ZINC03867181 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 4.8024 13.8805 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 13.7541 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 12.2796 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 12.1615 0.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 10.9099 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7995 9.8154 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 8.5516 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 8.3477 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 9.4530 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 10.7275 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 9.2693 0.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 6.9943 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 6.0926 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3993 4.6510 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 3.8029 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 2.4718 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 1.9810 -1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 2.8156 -2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 4.1606 -1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 5.1975 -2.4932 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9422 6.3522 -1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 7.4251 -2.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 0.3037 -2.1054 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2286 13.3256 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 13.4749 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 14.9310 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 14.3090 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 14.1597 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3123 11.7247 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 11.8740 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 9.9678 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 7.7078 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 11.5801 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6741 9.1435 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 6.7024 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 4.1852 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 1.8108 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9553 2.4230 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 5.0999 -3.2126 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 5 10 2 0 0 0 0 5 6 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 7 32 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 11 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 21 1 0 0 0 0 13 14 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 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 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 38 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 M END > ZINC03867181 $$$$ ZINC03867904 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 4.6533 1.5637 -1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.7288 -1.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 0.8629 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 1.8537 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 2.7068 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 2.5430 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 3.6983 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1201 3.8410 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0232 3.0157 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 2.0213 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0697 1.1517 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 1.6744 -0.0844 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 3.0565 -0.2848 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 3.7405 -0.5279 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 5.1473 -0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 3.0365 -1.6071 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7937 3.3944 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5629 2.2468 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3217 1.9725 2.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3197 2.8517 3.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 4.0025 3.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 4.2734 1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3628 2.4803 4.6745 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 3.1825 2.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 1.4374 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 -0.0353 -2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 0.2086 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 3.1832 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 4.3487 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 4.6063 2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 0.0785 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 3.6128 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5676 1.5624 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9191 1.0737 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5519 4.6891 3.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1933 5.1716 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1199 2.7197 3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 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 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 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 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 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 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 35 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC03867904 $$$$ ZINC03889690 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 1.1976 6.1688 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 5.2080 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 5.9569 -0.8215 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 5.2504 -0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 3.8811 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 3.1580 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7565 3.8230 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7776 5.1910 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 5.9075 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 7.2544 -1.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3768 2.8489 -0.6839 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5112 1.6975 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5104 1.1423 0.2432 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5939 1.9339 0.9476 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 1.3747 1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 0.2022 1.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 2.1819 2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5545 1.7251 2.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 2.8656 3.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 3.0495 4.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 4.2775 4.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 5.3425 4.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 5.1818 3.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2507 3.9415 3.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2524 3.4904 2.5897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 6.8568 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 6.7339 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1236 5.6004 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0273 4.5987 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0662 4.5615 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 3.3711 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7205 5.7045 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5792 7.5273 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3251 1.0892 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 2.8846 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9537 0.7228 2.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9408 2.2246 4.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4079 4.4209 5.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 6.3077 5.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 6.0176 3.7627 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 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 11 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 10 33 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 22 23 2 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 24 25 1 0 0 0 0 M END > ZINC03889690 $$$$ ZINC03889723 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 1.9301 4.0187 2.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 3.3113 2.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 2.0715 1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 1.5494 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 0.2906 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 -0.4601 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 0.0600 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 1.3333 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 -0.7327 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 -0.1350 -0.0738 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 1.2508 -0.2784 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 1.8874 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6366 1.2583 -0.4586 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 3.3392 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6884 4.1501 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 5.5326 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4774 6.5324 -1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1197 7.8322 -1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 8.2334 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8038 7.2931 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1518 5.9695 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 4.4748 -0.7368 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2898 3.4811 -0.9318 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 -1.7002 -0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 4.1589 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6749 4.9910 2.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 3.4459 3.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0148 2.1302 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 -0.1089 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 1.7407 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 -1.8109 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5913 1.7521 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5207 6.2565 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 8.5724 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 9.2734 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7667 7.5919 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 -1.7178 -1.1342 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 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 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 23 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 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 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 20 36 1 0 0 0 0 21 22 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC03889723 $$$$ ZINC03890281 -OEChem-08230709443D 43 45 0 0 0 0 0 0 0999 V2000 3.3434 0.2338 -1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9107 0.6792 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 1.8857 -2.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 2.2963 -2.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 1.5012 -1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 0.2928 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 -0.1276 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 -1.4213 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3765 -1.9356 -0.3691 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 -3.0728 0.2207 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 -3.3571 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 -2.3133 -0.0405 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 -2.1810 -0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 -2.3662 -1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 -2.5482 -2.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 -3.1132 -2.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 -3.2806 -3.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1762 -2.8906 -4.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 -2.3300 -4.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -2.1606 -3.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9905 -1.6160 -3.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 -1.9091 -6.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 -0.4431 -6.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9529 -0.0477 -7.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3886 -4.8074 1.2263 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 -0.3428 -2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 1.1079 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 -0.3858 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4168 2.5108 -2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0796 3.2415 -2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7508 1.8255 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 -0.3266 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8919 -2.3869 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6389 -3.4187 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 -3.7174 -3.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 -3.0250 -5.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9988 -0.6620 -3.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3392 -2.4889 -6.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8229 -2.0852 -6.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7609 0.2815 -5.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 -0.7723 -8.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 1.0029 -7.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 -4.3756 2.5685 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 7 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 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 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 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 33 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 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 37 1 0 0 0 0 22 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 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC03890281 $$$$ ZINC03890597 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 -5.8815 2.8521 3.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0429 2.9657 2.3881 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6070 3.4774 1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9339 3.8652 1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5119 4.3860 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7453 4.5172 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4204 4.1329 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8463 3.6158 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5406 3.2384 0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 4.2322 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 3.6353 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 2.3335 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 1.7629 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3538 2.4940 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 3.8428 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 4.4217 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 5.7712 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 6.5021 1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 5.9329 1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 4.6296 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 4.3113 -2.6223 Br 0 0 0 0 0 0 0 0 0 0 0 0 -8.9288 4.7969 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5093 5.1190 -1.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8584 4.8793 -2.2371 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2505 3.8390 3.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7247 2.2000 3.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3089 2.4309 4.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5235 3.7619 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1896 4.9199 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7774 4.5868 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6424 5.0673 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 1.7326 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 0.7262 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 2.0396 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 6.2258 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 7.5388 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0389 6.5354 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 4.2023 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4816 4.8288 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3696 5.1530 -3.0110 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 0 0 0 0 6 29 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 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC03890597 $$$$ ZINC03890609 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 3.9534 -1.4715 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 -0.5733 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8924 0.7855 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 1.6116 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5168 1.0820 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2746 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 -1.1140 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 -2.5686 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 -3.4679 -0.1966 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -4.6357 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 -4.5563 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1136 -3.2371 -0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1721 -2.6825 0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -2.3523 -1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 -2.5407 -2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 -1.4132 -3.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -0.1242 -2.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 0.9003 -3.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 0.6826 -5.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 -0.5584 -5.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 -1.6382 -4.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 -2.9336 -4.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 -3.9707 -3.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6445 -3.7982 -2.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8114 -4.8615 -1.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 -5.8973 0.3717 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1561 -1.8185 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8145 -0.9173 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7648 -2.3285 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 1.2053 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 2.6745 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 1.7318 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.6866 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 -1.9395 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8439 0.0574 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4779 1.8943 -3.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3492 1.5106 -5.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 -0.7121 -6.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 -3.1063 -5.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 -4.9542 -4.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6663 -5.3033 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 -5.9071 1.7813 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 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 7 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 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 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 24 2 0 0 0 0 15 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 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 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 24 25 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC03890609 $$$$ ZINC03890869 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 -3.8145 1.7561 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 1.0128 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4939 -0.2815 0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 -0.8986 0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 -2.2423 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3763 -2.7856 -0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5879 -2.9850 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5071 -4.3779 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -5.0767 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4017 -6.4501 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 -7.1312 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 -6.4378 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 -5.0636 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2464 -8.8583 -0.4852 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 1.7601 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 3.1572 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 3.8526 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 3.1722 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 1.7811 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 1.0764 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 1.3354 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 2.6329 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 3.6622 -0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 1.9475 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5648 1.1551 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6867 2.7033 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4534 -2.5545 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3134 -4.5461 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1610 -6.9935 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 -6.9716 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 -4.5228 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 3.6927 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 4.9324 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -0.0035 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7878 0.5439 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9148 1.0149 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 2.6645 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2996 2.7230 -0.1435 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 2 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 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 27 1 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 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 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 30 1 0 0 0 0 13 31 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 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 23 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 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 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 22 38 1 0 0 0 0 M END > ZINC03890869 $$$$ ZINC03890870 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 -0.9578 -2.2721 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 -0.7725 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 -0.1043 0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 1.1135 0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 1.7471 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 1.1046 0.1684 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3238 3.0941 0.2132 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 3.7527 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7842 4.9629 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 5.6073 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9624 5.0543 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 3.8515 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5202 3.1997 -0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 5.8707 -0.5421 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 -0.0662 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 1.0995 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 1.7551 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 1.2657 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5931 0.1077 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3946 -0.5607 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9441 -0.1640 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6648 1.1914 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 1.7493 0.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -2.5340 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8391 -2.7026 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 -2.6642 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5091 3.6072 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 5.3972 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 6.5459 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4832 3.4218 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3359 2.2607 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 1.4870 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 2.6545 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 -1.4637 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8371 -0.4023 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4685 -0.9618 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5294 1.8276 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7239 1.0395 1.1450 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 2 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 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 27 1 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 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 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 30 1 0 0 0 0 13 31 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 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 23 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 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 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 22 38 1 0 0 0 0 M END > ZINC03890870 $$$$ ZINC03891011 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 -4.8149 6.3187 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 6.4596 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 5.4968 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6001 6.0613 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 5.4595 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 4.1823 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 4.0278 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 2.8221 1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 1.7625 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 1.8991 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 3.1022 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2342 3.2372 -2.8205 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 7.4071 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5612 8.2211 -1.8253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 7.5661 -0.4386 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0487 8.7243 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0781 8.8207 -1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8552 9.9613 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6020 11.0115 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5734 10.9201 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 9.7797 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6631 12.5748 -0.6865 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 4.1678 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5237 3.1732 0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7184 4.0490 2.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 2.7037 2.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6439 5.9786 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6319 5.5923 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0640 7.2833 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 5.9289 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 4.8514 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 2.7023 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 0.8221 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 1.0667 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6286 3.0049 -3.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 8.0028 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6584 10.0353 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3780 11.7412 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 9.7090 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9045 2.7511 3.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 2.2153 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 2.1349 2.3691 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 15 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 13 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 35 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 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 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 38 1 0 0 0 0 21 39 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 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC03891011 $$$$ ZINC03891012 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 1.2859 6.2025 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 5.2770 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7484 5.6583 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 4.4357 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9409 4.3210 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5722 2.9994 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9070 1.8985 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5094 0.6606 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7668 0.4947 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4332 1.5688 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8474 2.8248 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5006 3.8801 1.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 3.3755 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 2.2046 0.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 3.9462 0.7457 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 3.2588 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 2.2865 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4170 1.6109 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 1.9063 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5763 2.8707 2.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 3.5493 2.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 0.9851 2.1812 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2053 7.0072 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4079 7.9235 -0.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 7.2310 -0.4355 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8899 8.5901 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 6.6948 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 6.9537 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 5.6286 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5404 5.2055 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9256 2.0219 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9980 -0.1865 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2287 -0.4816 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4125 1.4295 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3187 4.0101 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 2.0589 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 0.8545 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 3.0963 3.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 4.3049 2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 9.2563 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9633 8.6315 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 8.9027 -1.6737 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 15 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 13 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 35 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 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 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 38 1 0 0 0 0 21 39 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 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC03891012 $$$$ ZINC03891867 -OEChem-08230709443D 37 38 0 0 0 0 0 0 0999 V2000 -2.8540 0.5195 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 -0.0745 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 -0.3183 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 0.2836 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 1.5549 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4959 2.1162 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6311 1.4115 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 0.1264 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -0.4379 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 -1.6871 0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 -0.6320 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8177 -0.0022 0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 1.3806 0.2577 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 2.0526 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0050 1.4763 0.3819 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9006 3.4893 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6775 4.1272 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 5.4674 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8304 6.1838 1.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0454 5.5611 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0886 4.2178 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6144 3.4374 0.6371 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 0.8345 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 0.6942 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 -0.3895 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 0.1429 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 -1.3911 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 2.1117 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 3.1100 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 1.8528 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0475 -2.3837 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7038 -1.7117 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9427 1.8543 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7552 3.5711 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 5.9606 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8022 7.2342 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9625 6.1261 1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 0 3 26 1 0 0 0 0 3 27 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 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 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 33 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 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 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 37 1 0 0 0 0 21 22 1 0 0 0 0 M END > ZINC03891867 $$$$ ZINC03892081 -OEChem-08230709443D 34 36 0 0 0 0 0 0 0999 V2000 -0.1823 -4.5418 -1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 -4.4708 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -3.3123 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 -2.1994 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 -2.2729 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 -3.4513 -1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 -0.9519 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 -0.1989 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 -0.9316 0.1469 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -0.6087 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -0.5296 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 0.7022 -1.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2198 1.4832 -0.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 2.7226 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8014 3.0236 -0.6413 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9713 3.6299 0.4609 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 4.8708 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8771 4.9669 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4218 6.1913 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6266 7.3237 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2827 7.2317 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 6.0086 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3160 8.8624 1.8650 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5064 -5.4567 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7296 -5.3323 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -3.2676 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 -3.5107 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4503 0.8258 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2353 -1.2455 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0589 3.4231 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4991 4.0842 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4703 6.2657 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 8.1169 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 5.9372 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 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 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 11 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 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 13 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 17 1 0 0 0 0 16 30 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 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 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 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > ZINC03892081 $$$$ ZINC03892408 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 4.2458 -1.9416 2.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1819 -0.8475 2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4844 -0.7360 3.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5641 0.2599 3.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 1.0361 2.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 2.0510 2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 2.2998 3.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 1.5257 4.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 0.4956 4.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 -0.2671 5.6769 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6892 1.7878 5.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 2.3575 5.9909 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 2.5533 4.7928 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 1.5987 3.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 2.2135 2.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6662 3.5191 3.1911 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 3.7292 4.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0206 5.2724 5.1985 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0296 1.5722 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 0.1905 1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4187 -0.4015 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9793 0.3749 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0676 1.7472 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5960 2.3495 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7211 -2.0841 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 -1.6464 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -2.8738 2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6611 0.1032 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4769 -1.1036 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7464 0.8479 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 2.6507 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 3.0924 3.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 0.1133 6.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 1.5060 6.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 0.5580 3.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8188 5.7874 4.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4962 -0.4161 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3524 -1.4724 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3498 -0.0921 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5063 2.3484 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6658 3.4208 0.7231 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 2 28 1 0 0 0 0 2 29 1 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 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 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 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 22 23 2 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 24 41 1 0 0 0 0 M END > ZINC03892408 $$$$ ZINC03892864 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 4.7906 0.1980 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6109 -0.6085 -0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 0.0427 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 1.4273 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 2.0890 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3752 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 -0.6833 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 -2.1602 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 -2.9220 -0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -4.1607 -0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 -4.2701 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 -2.9999 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 -2.6315 0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8408 -2.4534 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 -2.6324 -2.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -2.4479 -3.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1513 -2.6337 -4.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 -2.9957 -4.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8382 -3.1730 -6.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 -2.9824 -7.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 -2.6189 -7.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -2.4434 -5.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 -5.7703 -0.0292 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8089 0.8227 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6704 -0.4454 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7922 0.8317 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 1.9907 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 3.1688 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 1.9003 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 -0.5575 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 -2.1694 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 -2.9164 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 -2.1640 -3.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 -3.1405 -3.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 -3.4573 -6.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -3.1183 -8.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7161 -2.4719 -8.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8823 -2.1601 -5.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3719 -5.9870 1.3593 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 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 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 32 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 23 2 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 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC03892864 $$$$ ZINC03898940 -OEChem-08230709443D 42 46 0 0 0 0 0 0 0999 V2000 -4.5373 -0.1130 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2306 0.7280 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 1.8031 -1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 2.0420 -1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5584 1.1844 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.1076 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 1.7026 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 2.7927 -1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3657 3.0002 -1.6821 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5819 3.7185 -2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 1.1451 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9471 1.8952 0.7835 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8921 3.2768 0.5574 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 4.0583 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 5.4680 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 6.2916 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 7.6193 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 7.8515 1.2994 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 6.1605 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2492 5.5295 1.2151 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3019 4.2200 1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 3.5055 0.8576 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 8.6685 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 8.0609 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7636 6.7008 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 5.6955 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0460 -0.9476 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2748 0.5421 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1489 2.4510 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6814 -0.5505 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 3.4019 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 0.1113 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 3.6847 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2582 3.7207 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 8.9929 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 9.5199 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 8.7220 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 7.9321 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 6.8067 2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 6.3421 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8096 4.7718 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8464 5.4866 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 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 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 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 33 1 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 26 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 23 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 21 22 1 0 0 0 0 21 34 1 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC03898940 $$$$ ZINC03899381 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 1.7871 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 2.2199 2.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 2.4648 3.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 2.9172 4.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 3.1377 5.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5443 2.9018 5.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 2.4801 4.6674 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6484 2.2517 3.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 1.7986 2.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 3.1777 7.1820 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 3.6115 7.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 3.8356 7.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5083 4.2927 8.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8308 4.4838 9.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9661 4.5376 8.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6621 4.9733 9.4158 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2825 5.1773 10.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9827 5.0772 9.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1454 5.4608 9.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3465 5.4490 9.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4040 5.0570 7.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2751 4.6754 7.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0402 4.6791 7.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7879 4.3655 7.3135 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6399 1.6037 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8281 2.3792 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7701 3.0894 4.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 1.6301 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 3.7810 7.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5006 3.6661 6.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1076 5.7673 10.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2505 5.7471 9.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3533 5.0538 7.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3325 4.3727 5.9926 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 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 10 2 0 0 0 0 5 6 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 7 13 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 10 11 1 0 0 0 0 11 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 26 2 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 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 26 1 0 0 0 0 M END > ZINC03899381 $$$$ ZINC03900004 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 2.3069 -0.3124 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3689 1.1152 -0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 1.7840 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 1.7478 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 3.1243 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 3.8516 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 3.1649 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 5.3133 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2272 5.9539 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 7.2437 0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4199 7.8948 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 9.2131 0.0737 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8478 9.6901 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9501 8.7093 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0690 7.2123 0.0706 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1055 11.1416 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4208 11.6232 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6530 12.9812 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5899 13.8697 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 13.4016 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 12.0466 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8487 15.3271 0.1222 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.8409 16.1749 0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0867 15.7760 0.1362 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7863 -0.6579 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 -0.6484 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 -0.7200 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 1.1896 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 3.6446 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 3.7147 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 5.8685 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4164 7.7424 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0169 8.8770 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2506 10.9319 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6665 13.3541 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 14.1007 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 11.6833 0.0787 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 7 2 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 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 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 35 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 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 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 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03900004 $$$$ ZINC03902933 -OEChem-08230709443D 35 37 0 0 0 0 0 0 0999 V2000 4.7714 1.3216 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5706 2.0960 -0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 1.4121 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 0.0257 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2067 -0.6772 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3931 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 2.1030 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 3.4624 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 2.1161 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 3.4142 0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 4.1015 0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 5.4804 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6778 6.2534 0.0534 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 5.9252 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2678 7.5761 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 8.7902 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 9.9696 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 9.9497 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 8.7537 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 7.5501 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 6.2449 0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 -2.5681 -0.0228 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6337 1.9884 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 0.6884 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7893 0.6973 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 -0.5085 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -0.5569 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 3.8509 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2307 1.5660 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3709 3.6074 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0175 8.8126 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7447 10.9145 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 10.8796 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0731 8.7456 0.0507 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 23 1 0 0 0 0 6 7 2 0 0 0 0 6 28 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 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 22 2 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 16 21 2 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 33 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 20 35 1 0 0 0 0 21 22 1 0 0 0 0 M END > ZINC03902933 $$$$ ZINC03906358 -OEChem-08230709443D 33 35 0 0 0 0 0 0 0999 V2000 -3.0462 -7.7752 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4189 -7.5966 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9572 -6.3242 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1233 -5.2172 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 -5.3938 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2032 -6.6836 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -4.2196 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -4.2530 -0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 -5.0437 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 -2.9160 -0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -2.1650 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 -2.9581 0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1512 -0.6910 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.4696 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 2.1550 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 3.5339 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 4.2393 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 3.5666 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 2.1879 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0811 6.1301 0.0353 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.6511 -3.9662 0.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 -8.7733 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0725 -8.4564 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0291 -6.1921 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1328 -6.8270 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 -0.1638 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 -0.5313 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 1.6060 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1874 4.0649 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 4.1230 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 1.6644 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8158 -3.5969 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 26 1 0 0 0 0 7 12 2 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 2 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 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 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 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 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 31 1 0 0 0 0 20 32 1 0 0 0 0 22 33 1 0 0 0 0 M END > ZINC03906358 $$$$ ZINC03908911 -OEChem-08230709443D 43 46 0 0 0 0 0 0 0999 V2000 3.6969 3.1365 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 3.1256 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4313 1.6968 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 1.1784 -1.1436 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6320 1.6260 -1.1044 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 1.1582 -2.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1597 0.2448 -3.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0728 -0.2127 -3.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3842 0.2305 -3.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7820 1.1372 -2.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8714 1.6013 -2.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2771 -0.2228 -4.8090 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2241 0.9173 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0252 1.8362 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 1.2737 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 2.0549 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 3.4336 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 4.0087 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 3.1992 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 3.8090 -0.2452 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 5.4615 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 6.1877 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 5.5306 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2854 6.1991 0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 4.2045 0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 3.8017 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 2.5819 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 4.1655 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8221 2.6698 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9099 2.2606 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 -0.1045 -3.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7649 -0.9196 -4.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8053 1.4814 -2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1822 2.3079 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 0.5525 1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 0.0760 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 0.2042 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 1.5966 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 5.9390 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 7.2621 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9022 3.4097 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5935 4.8776 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6509 3.5995 0.0829 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 20 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 3 4 2 3 0 0 0 3 13 1 0 0 0 0 4 5 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 12 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 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 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 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 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC03908911 $$$$ ZINC03909439 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 3.5107 1.8971 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 1.2763 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 0.0290 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -0.5400 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 0.1353 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 1.3766 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 1.9470 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 3.5060 1.3286 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 -0.6523 -0.0366 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 -1.9966 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -2.6223 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 -2.7121 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1324 -4.0948 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5004 -4.2431 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0137 -3.0215 0.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1427 -2.1764 0.1578 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0934 -5.5874 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4251 -5.7790 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9221 -7.0624 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0921 -8.1466 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7693 -7.9592 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2588 -6.6830 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8403 -6.4879 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 -5.2548 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0501 2.4967 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 2.5330 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1641 1.1106 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3563 -1.5098 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 -0.3072 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 1.9044 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 -0.1574 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0680 -4.9293 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9569 -7.2194 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4813 -9.1487 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1323 -8.8144 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8331 -6.3787 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2577 -7.3689 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2746 -5.0121 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 -5.4624 1.3664 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 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 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 13 14 2 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 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC03909439 $$$$ ZINC03909978 -OEChem-08230709443D 41 44 0 0 0 0 0 0 0999 V2000 4.0743 5.1983 -2.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2094 4.2107 -2.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 4.6069 -2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5364 3.6996 -2.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2954 2.3944 -2.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0132 1.9925 -2.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 2.9015 -2.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 2.4988 -1.8216 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 2.2507 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 1.7946 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 1.6821 1.3086 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3766 2.0522 1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 2.4272 0.6184 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 2.8458 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8910 2.8783 2.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 2.2959 3.0662 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 1.4719 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1055 0.4108 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 0.1094 -1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 0.8678 -2.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 1.9244 -2.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 2.2281 -2.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 0.5714 -3.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7516 0.5702 -1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 5.6361 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 5.9862 -3.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 4.6870 -2.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 5.6255 -3.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5404 4.0112 -3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1111 1.6886 -2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 2.3912 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0716 3.1508 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8647 3.1797 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 -0.1769 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 -0.7150 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 2.5097 -3.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3121 3.0502 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 -0.0630 -3.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4337 -0.0137 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6642 0.1404 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9678 0.5549 -0.8910 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 30 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 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 12 13 1 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 33 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 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 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 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC03909978 $$$$ ZINC03912104 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 -1.1702 0.6519 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 1.7080 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 1.3513 2.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 2.3164 3.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1421 3.6413 2.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2336 4.0036 1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6637 3.0316 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 5.3443 1.1982 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 6.1130 1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 5.4160 2.3915 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 7.4304 1.2805 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 8.0008 0.6039 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 9.2517 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 10.0085 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 9.4954 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 10.5063 0.4702 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2034 10.3874 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 11.7219 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 11.4706 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 12.5283 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 13.8196 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 14.0694 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 13.0328 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 0.5289 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9143 0.9560 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 -0.2931 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 0.3161 2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 2.0340 4.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4773 4.3946 3.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 3.3101 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 5.7208 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 7.9837 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0787 9.7365 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 8.4462 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 12.3369 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 14.6415 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 15.0858 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 13.2385 0.7196 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 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 32 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 18 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 20 21 1 0 0 0 0 20 35 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 38 1 0 0 0 0 M END > ZINC03912104 $$$$ ZINC03912152 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 -5.8814 2.8519 3.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0429 2.9653 2.3876 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6070 3.4775 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9337 3.8661 1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5120 4.3865 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7457 4.5174 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4206 4.1329 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8464 3.6157 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5406 3.2383 0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 4.2320 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 3.6351 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 2.3332 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 1.7626 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.4936 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 3.8425 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 4.4214 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 5.7709 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9039 6.5018 1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 5.9325 1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 4.6292 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 4.2967 -2.4939 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.9289 4.7974 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5097 5.1191 -1.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8591 4.8791 -2.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3090 2.4303 4.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2500 3.8388 3.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7249 2.2001 3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5231 3.7631 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1902 4.9198 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7773 4.5866 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 5.0671 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 1.7324 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 0.7259 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 2.0392 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1843 6.2256 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 7.5385 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0391 6.5350 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3337 4.2018 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4814 4.8297 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3705 5.1525 -3.0107 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 0 0 0 0 6 29 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 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC03912152 $$$$ ZINC03912503 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 0.7558 11.4267 2.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 10.0504 2.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6626 9.8010 2.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 8.5719 2.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 7.4925 2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 7.7750 1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 9.0284 2.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2524 6.2207 1.4618 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 5.2602 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7091 6.1645 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3745 5.6824 1.8400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9205 3.8425 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 3.3402 1.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 3.0968 0.7353 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 1.7436 0.4088 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 1.0543 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2706 1.7368 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2524 3.0691 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4318 3.7006 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6357 3.0225 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6677 1.7057 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 1.0546 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 -0.2395 0.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 12.0113 1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 11.3431 3.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 11.9211 3.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 10.6045 2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 8.4142 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 9.2092 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0387 3.4971 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0634 -0.0188 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3157 3.6027 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 4.7295 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5553 3.5256 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6108 1.1837 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 -0.3466 1.0923 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 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 30 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 31 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 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 23 36 1 0 0 0 0 M END > ZINC03912503 $$$$ ZINC03956425 -OEChem-08230709443D 33 35 0 0 0 0 0 0 0999 V2000 -0.3547 9.7023 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 11.0161 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2078 11.9978 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 11.6719 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 10.3432 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 9.3596 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 9.9849 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7430 8.7791 -0.3895 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 7.8902 -0.9473 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1608 6.6069 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2797 6.2202 -0.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 5.6757 -1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 4.3569 -2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 3.6297 -2.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 2.2617 -2.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 1.7107 -3.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 2.4586 -3.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 3.7920 -3.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 4.3652 -2.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 5.9933 -2.2506 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 3.5738 -1.7385 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 12.6358 -0.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 8.9420 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 11.2753 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 13.0204 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2778 8.3329 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1237 10.7254 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9232 8.1984 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 1.6514 -2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 0.6668 -3.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 1.9988 -4.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 4.3832 -3.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 12.7146 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 21 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 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 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 1 0 0 0 0 22 33 1 0 0 0 0 M END > ZINC03956425 $$$$ ZINC03961675 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 2.2108 6.8400 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 8.1981 -0.2866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5037 8.4367 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 7.3867 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7540 7.6327 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1976 8.9398 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 9.9848 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 9.7366 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9478 10.7671 0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 11.2568 0.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 11.4392 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 6.5161 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 5.2912 0.2191 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 5.0181 0.7223 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5062 3.7300 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 3.2715 1.0828 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 1.9933 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 1.1325 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 2.2473 0.0115 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 1.5008 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6332 0.1540 1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 -0.2977 1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7574 0.5812 2.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4303 1.9178 2.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 2.3818 2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 6.4529 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2878 6.7899 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9452 6.2411 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 6.3779 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2465 9.1337 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 11.1700 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3289 12.4975 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 11.0852 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 10.8741 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 6.7168 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 5.7315 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 0.0727 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 -0.5338 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1223 -1.3401 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 0.2226 2.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1335 2.5995 2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9529 3.4257 2.1217 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 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 30 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 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 3 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 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 37 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 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC03961675 $$$$ ZINC03961695 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 7.7023 11.1786 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5482 10.2347 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7898 8.8866 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7371 8.0075 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 8.4649 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 9.8304 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2581 10.7134 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8086 10.3280 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 9.4807 0.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9937 8.2961 0.6849 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 7.3948 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 6.1325 1.0966 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0416 5.3802 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 5.9870 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 7.5879 0.0280 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 3.9859 1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 3.2015 1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 1.8976 1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 1.3650 2.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 2.1339 2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 3.4381 2.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 1.5530 3.1139 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3015 0.3068 3.5397 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4002 2.2824 3.2343 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9301 11.2334 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5764 10.8152 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4353 12.1700 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8052 8.5189 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 6.9593 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 7.7777 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0720 11.7636 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6178 11.3894 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 8.0575 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 5.5534 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0906 3.6165 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 1.2901 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0524 0.3434 2.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 4.0362 2.1539 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 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 7 31 1 0 0 0 0 8 9 2 3 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 33 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 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 34 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 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03961695 $$$$ ZINC03968440 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 4.6533 1.5637 -1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.7288 -1.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 0.8629 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 1.8537 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 2.7068 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 2.5430 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 3.6983 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1201 3.8410 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0232 3.0157 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 2.0213 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0697 1.1517 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 1.6744 -0.0844 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 3.0565 -0.2848 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 3.7405 -0.5279 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 5.1473 -0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 3.0365 -1.6071 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7937 3.3944 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5628 2.2467 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3210 1.9719 2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3190 2.8512 3.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 4.0025 3.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 4.2734 1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2762 2.5100 4.5495 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 3.1825 2.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 1.4374 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 -0.0353 -2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 0.2086 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 3.1832 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 4.3487 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 4.6063 2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 0.0785 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 3.6128 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5677 1.5626 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9183 1.0731 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5513 4.6891 3.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 5.1718 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1199 2.7197 3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 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 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 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 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 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 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 35 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC03968440 $$$$ ZINC03968723 -OEChem-08230709443D 35 36 0 0 0 0 0 0 0999 V2000 -2.9446 2.7010 4.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 2.2056 3.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 2.1715 3.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 2.6047 3.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8622 2.5686 3.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 2.1004 2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1049 1.6661 1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 1.7021 1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 1.2480 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1203 0.1928 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1453 -0.1639 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 -0.4468 -1.6639 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 -0.5671 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 -0.4224 -0.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 -1.4237 1.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 -2.2073 1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 -2.8122 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 -3.5819 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 -3.7585 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 -3.1621 2.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -2.3870 2.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7372 -1.6396 3.6978 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -2.5970 -1.5884 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0056 2.6745 5.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 2.0788 5.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 3.7274 4.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 2.9708 4.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 2.9073 3.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 2.0766 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3183 1.3026 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 1.7399 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2504 -1.4971 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -4.0493 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 -4.3641 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9761 -3.3022 3.1211 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 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 3 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 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 33 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 20 35 1 0 0 0 0 21 22 1 0 0 0 0 M END > ZINC03968723 $$$$ ZINC03968942 -OEChem-08230709443D 37 38 0 0 0 0 0 0 0999 V2000 -2.8540 0.5229 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 -0.0715 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -0.3152 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 0.2861 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 1.5575 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 2.1184 -1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 1.4134 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 0.1280 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 -0.4360 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 -1.6854 0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 -0.6310 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 -0.0018 0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7900 1.3809 0.2553 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9386 2.0524 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0056 1.4756 0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 3.4891 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6784 4.1267 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 5.4670 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8314 6.1832 1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0463 5.5602 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0891 4.2173 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7511 3.3670 0.6126 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 0.8384 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1837 0.6975 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -0.3870 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9495 0.1465 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2034 -1.3879 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 2.1146 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 3.1122 -1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6090 1.8544 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 -2.3816 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -1.7107 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 1.8549 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7561 3.5706 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 5.9602 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8034 7.2337 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9635 6.1249 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 0 3 26 1 0 0 0 0 3 27 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 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 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 33 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 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 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 37 1 0 0 0 0 21 22 1 0 0 0 0 M END > ZINC03968942 $$$$ ZINC03969413 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 -7.2367 5.4879 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2627 4.1299 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1080 3.4126 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8783 4.0471 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 5.4292 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0585 6.1372 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6119 6.0634 -1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4479 5.3646 -1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4301 4.0108 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6153 3.3201 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 1.8827 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6457 1.2698 -0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 1.2473 -0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 -0.1374 -0.0662 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 -0.7328 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0979 0.0631 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2411 1.3406 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 2.0806 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 1.5618 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2983 0.2990 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -0.4573 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3359 -1.7005 -0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 3.8099 2.1787 Br 0 0 0 0 0 0 0 0 0 0 0 0 -8.1655 6.0339 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2108 3.6383 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1417 2.3602 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0539 7.1903 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 7.1159 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5121 5.8777 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 3.4901 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 1.7487 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 -1.8113 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 1.7484 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0155 2.1475 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2884 -0.0989 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 -1.7254 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 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 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 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 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 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 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 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 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 23 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 20 35 1 0 0 0 0 21 22 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC03969413 $$$$ ZINC03969660 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 2.0626 5.9752 -1.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 6.1724 -1.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 5.4139 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6849 4.5698 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 3.7929 1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 3.8138 2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1995 3.0146 3.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9672 3.0609 4.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 3.8856 3.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8955 4.6781 2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7099 4.6551 1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5418 5.4839 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 6.3709 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 7.6433 0.1955 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 8.1529 0.3705 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 8.5715 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8621 8.9723 -0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 8.8356 1.2622 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5558 8.3443 1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 7.9944 3.1653 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 8.5700 -2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5417 7.8233 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 7.8306 -3.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 8.5670 -4.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 9.3051 -4.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3318 9.3109 -2.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 6.1285 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 4.9596 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 6.6870 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6111 4.5326 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 3.1515 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 2.3669 3.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 2.4455 5.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9311 3.9007 4.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 5.3167 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5987 5.9657 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 6.6595 3.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 7.2442 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5932 7.2566 -4.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 8.5660 -5.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 9.8778 -4.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 9.8874 -2.5206 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 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 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 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 11 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 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 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 20 37 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 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 26 42 1 0 0 0 0 M END > ZINC03969660 $$$$ ZINC03969720 -OEChem-08230709443D 46 49 0 0 0 0 0 0 0999 V2000 4.9848 1.7308 3.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5402 1.8301 2.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2793 3.1631 2.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0322 3.4227 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 2.4131 2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1891 2.6696 1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 3.9341 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 4.9554 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 4.6934 1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0815 6.3095 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 7.4147 0.8785 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 8.4090 0.3135 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 8.0030 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0159 6.6521 -0.1036 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0195 5.7965 -0.5763 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 5.4048 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 5.7063 1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 4.6339 2.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0563 3.2913 2.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0965 2.3207 3.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0217 2.6458 4.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 3.9410 4.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8634 4.9675 4.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 6.3162 4.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7033 7.3015 3.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7748 7.0227 2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 8.0384 1.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 9.0105 -1.2035 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1839 0.7140 3.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6652 1.9825 2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1346 2.4250 4.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 1.5784 3.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 1.1359 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 1.4227 2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 1.8791 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5136 4.1323 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 5.4793 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8128 4.8579 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 3.0263 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1872 1.2857 2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 1.8588 5.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 4.1781 6.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6881 6.5722 5.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 8.3282 3.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5884 8.4481 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 9.5065 -0.1448 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 2 32 1 0 0 0 0 2 33 1 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 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 8 2 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 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 28 1 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 38 1 0 0 0 0 17 26 2 0 0 0 0 17 18 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 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 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 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC03969720 $$$$ ZINC03969852 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 0.1070 2.6555 4.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 2.3517 3.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 1.9034 2.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7593 1.5961 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 1.1754 0.2714 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 1.8101 1.2667 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 2.2629 2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0078 2.5267 3.4832 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 1.0758 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0514 2.4722 2.3062 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 2.3250 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0951 1.8847 0.0546 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7290 1.7283 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 1.2628 -2.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 1.1220 -3.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1153 1.4334 -3.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7895 1.8886 -2.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1089 2.0445 -1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7558 2.5135 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0393 2.6286 1.0894 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1949 2.8599 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6410 4.0259 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9829 4.3459 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8868 3.5079 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4514 2.3476 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1115 2.0191 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9589 1.2390 -5.0042 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4275 3.6973 4.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 2.0071 4.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5362 2.4818 5.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 1.7658 2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5244 2.7230 3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0164 1.0179 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2476 0.7635 -4.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8406 2.1271 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9369 4.6784 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3290 5.2503 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9368 3.7608 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1620 1.6975 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7728 1.1130 -1.1476 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 8 1 0 0 0 0 3 31 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 35 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 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > ZINC03969852 $$$$ ZINC03969867 -OEChem-08230709443D 40 42 0 1 0 0 0 0 0999 V2000 1.4973 1.5890 -5.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8773 1.3992 -3.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2743 2.0996 -3.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 2.9905 -4.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 3.1768 -5.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 2.4795 -6.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 3.7542 -4.2335 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5936 3.2441 -3.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 5.1477 -3.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 6.1042 -4.4534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 5.3313 -2.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6578 6.6268 -2.2407 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 6.8000 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 5.6464 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 5.6947 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 4.3688 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 3.5708 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5313 4.3515 -0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3262 2.0958 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 1.4321 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 0.0538 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 -0.6734 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1909 -0.0240 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 1.3566 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 2.1706 -0.0358 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -0.9457 -0.1001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8972 3.8257 -5.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 1.0417 -5.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 0.7034 -3.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 1.9511 -2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6055 3.8695 -6.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 2.6280 -7.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7231 4.5666 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 7.7946 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 6.5831 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 4.0410 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 1.9974 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -0.4596 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 -1.7525 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 4.2683 -6.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 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 33 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 34 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 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 22 23 2 0 0 0 0 22 39 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 27 40 1 0 0 0 0 M END > ZINC03969867 $$$$ ZINC03970055 -OEChem-08230709443D 37 38 0 0 0 0 0 0 0999 V2000 -2.8451 0.5014 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -0.0903 0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -0.3333 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 0.2713 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 1.5429 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4786 2.1067 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6183 1.4044 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 0.1192 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 -0.4478 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 -1.6971 0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 -0.6366 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8185 -0.0046 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 1.3782 0.2676 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9382 2.0526 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0056 1.4785 0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 3.4900 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 4.1274 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 5.4679 1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8299 6.1839 1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 5.5599 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0878 4.2175 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6521 6.5483 1.3693 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.1652 0.6756 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4691 0.8150 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 -0.4039 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9628 0.1263 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 -1.4060 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 2.0978 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 3.1005 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 1.8477 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 -2.3940 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -1.7164 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 1.8502 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 3.5710 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 5.9609 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 7.2343 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0369 3.7313 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 0 3 26 1 0 0 0 0 3 27 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 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 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 33 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 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 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 21 37 1 0 0 0 0 M END > ZINC03970055 $$$$ ZINC03971605 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 -1.0870 0.4174 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 0.1131 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 1.1438 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6366 0.8647 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 -0.4462 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -1.4773 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 -1.1969 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -3.1228 0.4682 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7942 -0.8026 0.0959 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4948 0.3648 0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0096 -2.0701 0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 -0.9936 -1.5218 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8383 0.0595 -2.4101 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9432 -0.1311 -3.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1222 -1.4946 -4.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8047 -2.6574 -3.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1157 -3.7149 -4.3976 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9796 -4.6472 -4.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6506 -3.2666 -5.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6743 -1.8626 -5.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1647 -1.1327 -6.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -1.7941 -7.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -3.1805 -7.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1207 -3.9156 -6.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7748 2.1593 0.0385 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 0.5496 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 1.3316 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 -0.4087 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 2.1672 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 -2.0018 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4430 -1.8347 -1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8993 0.7095 -4.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 -2.7337 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -0.0536 -6.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0023 -1.2309 -8.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9571 -3.6883 -8.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1032 -4.9941 -6.7765 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 7 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 25 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 8 1 0 0 0 0 7 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 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC03971605 $$$$ ZINC03971789 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 1.2688 -4.8841 4.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 -4.0812 3.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 -4.6393 3.3137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 -4.0386 2.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -2.9366 1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 -2.3187 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 -2.7939 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 -3.9064 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -4.5339 1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9339 -5.6172 2.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3005 -4.4173 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4228 -5.6747 -0.0832 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3215 -6.4876 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1744 -6.1003 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 -6.9087 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -8.1219 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 -8.5190 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3393 -7.6955 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1994 -9.8013 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 -10.5558 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 -10.0955 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 -10.7820 0.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 -8.9213 -0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2719 -1.9432 -1.3343 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 -4.4584 5.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 -4.8453 5.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -5.9206 4.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 -3.0448 4.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 -4.1201 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -2.5577 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 -1.4604 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 -5.4000 3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1452 -3.7510 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1639 -5.1597 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1831 -6.6004 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2197 -7.9959 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0629 -10.1358 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0298 -11.5051 1.7315 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 2 28 1 0 0 0 0 2 29 1 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 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 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 9 10 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 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 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 23 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 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > ZINC03971789 $$$$ ZINC03972126 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 -0.9521 3.1447 1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1213 1.8321 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 1.2015 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0129 1.8778 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 3.2049 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1962 3.8326 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 3.9342 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 5.2274 -0.0909 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 5.9120 -0.0766 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 7.2596 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 7.8799 -0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1552 7.9959 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1008 9.4810 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 10.1674 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3622 11.5392 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5730 12.2357 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 11.5617 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 10.1649 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 9.4912 -2.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 10.1868 -3.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 11.5604 -3.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 12.2459 -2.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 14.0991 0.0614 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.9731 1.2575 -0.7708 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 3.6305 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 1.2990 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2879 0.1787 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 4.8550 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 3.3926 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3437 5.4160 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 7.7296 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7154 7.7205 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 9.6396 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 12.0590 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 8.4271 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 9.6666 -4.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9039 12.0887 -4.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 13.3102 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 0.7317 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 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 4 5 2 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 6 28 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 9 10 1 0 0 0 0 9 30 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 31 1 0 0 0 0 12 32 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 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 18 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 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC03972126 $$$$ ZINC03972284 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 1.9351 8.0306 -1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 6.6505 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9352 6.5885 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 5.2705 -0.6246 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 5.0138 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5754 6.0237 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9259 5.7603 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4196 4.4870 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5675 3.4697 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1932 3.7213 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2799 2.6467 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 1.3893 -0.2635 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8236 1.1017 -0.6624 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1481 -0.1503 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3205 -1.3568 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0366 -1.5568 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 -2.8357 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 -3.9154 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5583 -3.7274 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0929 -2.4470 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3248 -1.9880 -1.5893 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4166 -0.6510 -1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3757 0.0270 -1.8068 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2721 4.1473 -1.1413 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 8.7955 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2671 8.2047 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 8.0747 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 5.8855 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 6.4763 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 7.3031 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 6.8352 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 7.0179 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6029 6.5510 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9563 2.4804 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 2.8846 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4446 -0.7147 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 -2.9953 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8797 -4.9138 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1408 -4.5773 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0283 -2.5599 -1.9341 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 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 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 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 22 1 0 0 0 0 14 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 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 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 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 M END > ZINC03972284 $$$$ ZINC03972287 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 1.0298 7.4749 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 5.9587 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2013 5.3017 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0566 3.8805 -0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 3.1433 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 3.7690 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5753 3.0179 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 1.6328 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 0.9899 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 1.7386 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 1.0646 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 -0.2500 -0.1127 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 -0.8408 -0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 -2.1505 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 -3.1084 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 -2.9615 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 -4.0742 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 -5.3314 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -5.4881 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -4.3797 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 -4.2598 -0.8014 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -2.9773 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7338 -2.5699 -0.9145 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 0.6230 0.3954 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 7.9498 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 7.8433 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 7.7116 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 5.5785 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 5.7267 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 5.6158 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 5.6037 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4847 4.8464 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5339 3.5122 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2496 -0.0882 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 1.6449 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 -1.9809 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9305 -3.9647 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 -6.1977 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 -6.4738 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7922 -5.0063 -0.9926 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 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 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 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 22 1 0 0 0 0 14 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 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 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 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 M END > ZINC03972287 $$$$ ZINC03972293 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 -2.4803 10.2769 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9217 8.8120 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4500 8.7398 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8623 7.3717 0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1969 7.1307 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0953 8.1861 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4543 7.9401 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9343 6.6379 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0602 5.5744 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6770 5.8077 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7403 4.6841 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4428 4.9086 0.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 3.9178 0.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 4.1428 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 3.1406 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 1.7485 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 1.7837 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 3.1642 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 3.8605 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3067 5.2222 0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 5.4505 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1697 6.5416 0.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7988 6.3228 0.1466 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 10.7813 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8621 10.7647 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 10.3283 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5293 8.3076 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5399 8.3242 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8424 9.2443 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8319 9.2276 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7319 9.2031 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1486 8.7672 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4385 4.5628 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1129 3.6704 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 1.1974 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 1.2504 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 3.7044 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 5.9190 0.0324 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 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 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 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 22 1 0 0 0 0 14 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 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 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 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 M END > ZINC03972293 $$$$ ZINC03972966 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 -7.6931 3.7057 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8186 5.0671 -0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7220 5.8457 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4382 5.2729 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3154 3.8882 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4662 3.1166 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0203 3.3131 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9307 4.1490 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1419 5.4984 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3453 6.0141 -1.1907 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 6.3929 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 5.8710 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 6.9856 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8356 1.8741 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7876 1.1915 -0.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6121 1.3186 -0.4802 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 -0.0624 -0.3062 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2939 -0.6127 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 0.2295 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 1.4603 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 2.2443 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 1.8156 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 0.5996 -1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 -0.1997 -1.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 -1.3971 -2.3068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 3.7738 0.4145 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.5796 3.1100 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8020 5.5113 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8366 6.8992 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3813 2.0604 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 3.7534 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 7.0089 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5381 4.8805 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 6.1439 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 7.9914 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6672 6.7288 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 1.8749 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -1.6877 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 1.7979 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 2.4350 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 0.2720 -2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 -1.3636 -3.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 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 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 30 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 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 11 32 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 35 1 0 0 0 0 13 36 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 16 37 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC03972966 $$$$ ZINC03972994 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 -1.1029 7.7200 -6.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 7.9201 -5.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 8.8130 -4.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 9.0013 -3.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 8.2882 -2.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 7.3846 -2.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3321 7.2098 -4.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 8.4844 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5502 9.0697 -0.5873 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 9.0677 0.6973 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 8.4861 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 8.0885 0.1007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 7.4234 0.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 6.1426 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3359 5.4218 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 4.6769 -1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 4.6240 -2.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 3.9232 -3.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 3.2480 -4.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 3.2784 -3.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 3.9963 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 4.0500 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 4.7471 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8258 5.4335 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 6.1171 1.4181 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 8.2574 2.8732 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5076 6.9191 -6.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 7.4537 -6.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 8.6424 -7.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 9.3640 -5.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 9.6985 -3.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4556 6.8265 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 6.5141 -4.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 5.6084 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 5.1395 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 3.8872 -4.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 2.6955 -5.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7509 2.7539 -3.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8843 3.5311 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 4.7698 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6387 5.5773 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 7.0965 3.1482 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 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 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 24 2 0 0 0 0 15 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 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 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 24 25 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC03972994 $$$$ ZINC03974052 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 1.6316 8.4821 -5.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6303 8.2946 -4.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6721 7.9343 -5.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5976 7.7601 -4.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2272 7.9454 -2.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0849 8.3088 -2.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 8.4881 -3.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 8.5089 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 9.1057 -0.5865 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6145 9.1033 0.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 8.5099 1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 8.1049 0.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 7.4267 0.1435 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 6.1751 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 5.4771 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 4.8261 -1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 4.8443 -2.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 4.2300 -4.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0747 3.5740 -4.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 3.5369 -3.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9585 4.1646 -2.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 4.1468 -1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 4.7569 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 5.4213 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 6.0169 1.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 8.2766 2.8799 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6138 9.5195 -6.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 8.2348 -5.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 7.8275 -6.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 7.7887 -6.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 7.4789 -4.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 7.8091 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 8.7740 -3.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 5.6485 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 5.3460 -2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 4.2487 -4.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 3.0910 -5.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9119 3.0282 -3.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9688 3.6426 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 4.7262 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 5.4231 2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 7.1069 3.1438 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 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 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 24 2 0 0 0 0 15 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 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 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 24 25 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC03974052 $$$$ ZINC03974068 -OEChem-08230709443D 47 50 0 0 0 0 0 0 0999 V2000 -0.3930 8.4816 -7.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 7.7323 -6.3971 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 6.7880 -6.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6903 7.9180 -5.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 8.8147 -4.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 9.0004 -3.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 8.2865 -2.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 7.3825 -2.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 7.2057 -4.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 8.4828 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 9.0679 -0.5867 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 9.0661 0.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 8.4846 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 8.0874 0.1002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4834 7.4233 0.1294 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 6.1422 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 5.4199 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 4.6738 -1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 4.6212 -2.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 3.9188 -3.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 3.2426 -4.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 3.2728 -3.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 3.9918 -2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 4.0453 -1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 4.7439 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 5.4314 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 6.1156 1.4217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 8.2562 2.8734 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 7.9145 -7.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 8.6443 -8.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 9.4435 -7.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0581 7.0936 -6.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2883 6.7783 -7.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 5.7895 -6.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 9.3665 -5.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 9.6970 -3.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 6.8259 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1185 6.5100 -4.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 5.6089 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3653 5.1380 -2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 3.8828 -4.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2446 2.6895 -5.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 2.7472 -3.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 3.5255 -1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 4.7667 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 5.5764 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 7.0950 3.1486 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 2 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 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 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 28 1 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 39 1 0 0 0 0 17 26 2 0 0 0 0 17 18 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 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 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 23 24 1 0 0 0 0 24 25 2 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 26 27 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC03974068 $$$$ ZINC03974550 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 5.9022 2.3886 -0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 1.5376 -0.5755 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 2.0776 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3967 3.3982 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 3.9548 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0229 3.2011 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 1.8686 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 1.3074 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 0.0140 0.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 1.0597 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 1.6380 0.4283 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 2.9935 0.7815 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 3.6241 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2477 3.0160 1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1637 5.0441 1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 5.8467 1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 7.1956 2.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8982 8.1802 2.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 9.4492 2.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 9.8326 2.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 8.9061 2.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 7.6137 2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 6.1455 1.5668 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8120 5.2067 1.9374 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8372 1.8352 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7783 2.7316 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9244 3.2482 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2591 3.9955 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0105 4.9845 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 3.6407 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 -0.6119 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 -0.0137 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2128 3.4781 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9416 7.9176 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2337 10.1784 3.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8739 10.8480 2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 9.1912 2.2794 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 0 0 0 0 6 30 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 9 31 1 0 0 0 0 10 11 2 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 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 24 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 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 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 M END > ZINC03974550 $$$$ ZINC03974895 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 -7.2366 5.4879 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2626 4.1300 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1079 3.4128 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8782 4.0473 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8479 5.4293 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0583 6.1373 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6118 6.0635 -1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 5.3647 -1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 4.0109 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6152 3.3202 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 1.8828 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 1.2699 -0.3684 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 1.2474 -0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 -0.1373 -0.0663 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 -0.7327 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0979 0.0631 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 1.3405 1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 2.0805 1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1446 1.5616 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 0.2987 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 -0.4574 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 -1.7006 -0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 3.6681 2.1181 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.1654 6.0338 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2107 3.6385 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1417 2.3603 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0537 7.1904 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5847 7.1160 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 5.8777 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 3.4902 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5956 1.7488 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 -1.8113 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 1.7484 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 2.1470 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2884 -0.0994 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3044 -1.7254 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 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 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 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 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 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 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 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 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 23 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 20 35 1 0 0 0 0 21 22 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC03974895 $$$$ ZINC03976346 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 1.0041 -0.4768 -3.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 -1.0668 -2.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 -1.8677 -2.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8588 0.0175 -1.5931 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 1.0023 -1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 1.0327 -2.4279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 2.0637 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 3.1756 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5939 3.3568 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 2.2930 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6786 2.4664 -1.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9826 3.6920 -2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 4.7558 -2.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9041 4.5943 -1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4029 5.9566 -2.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 1.4888 0.2821 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 0.0007 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 -0.8934 -0.5031 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 -2.1092 -1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8804 -2.4346 -2.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 -3.6604 -2.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 -4.5707 -2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 -4.2569 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 -3.0330 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 0.0926 -4.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9712 -1.2835 -4.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 0.1808 -4.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -1.7234 -2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 -1.1969 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 -2.3504 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 -2.6264 -3.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 3.9279 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2642 1.3363 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3723 1.6439 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9130 3.8221 -3.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 5.4209 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8865 6.5524 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6307 -1.7267 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4453 -3.9117 -3.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 -5.5307 -2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 -4.9722 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6267 -2.7897 0.0958 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 2 4 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 17 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 32 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 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 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 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > ZINC03976346 $$$$ ZINC03976503 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 0.1757 12.4871 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 11.4665 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0816 10.0947 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 9.5496 -0.1843 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 8.2684 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0690 7.9986 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 9.0434 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5843 10.3296 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2185 10.5887 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 11.7251 -0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 6.3569 -0.7654 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 9.3902 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1944 10.0025 0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 8.0429 0.1894 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 7.3435 0.1909 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 6.0439 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 5.3052 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 4.3454 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 4.0974 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 3.1985 -2.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 2.5140 -2.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 2.7310 -1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 3.6551 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 3.9052 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 4.8011 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7518 5.5051 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 6.3908 2.3377 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 12.6546 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 13.4237 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7614 12.1213 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 7.4588 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0494 8.8298 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2944 11.1426 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 7.5576 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 5.5069 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 4.6185 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7051 3.0111 -3.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4197 1.8035 -3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 2.1961 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 3.3792 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 4.9720 2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0432 5.9899 3.0948 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 10 1 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 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 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 9 10 2 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 34 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 26 2 0 0 0 0 17 18 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 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 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 26 27 1 0 0 0 0 27 42 1 0 0 0 0 M END > ZINC03976503 $$$$ ZINC03977462 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 7.4492 -4.1775 -5.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5105 -3.2272 -5.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 -2.9965 -3.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9591 -3.7284 -2.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9169 -4.6918 -3.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1452 -4.9023 -4.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6162 -5.4205 -2.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3690 -5.1892 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4311 -4.2388 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 -3.5137 -1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7247 -2.4905 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3523 -3.1128 -1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 -4.2733 -1.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 -2.3801 -0.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 -2.9586 -0.6181 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9654 -2.2235 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 -0.7666 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 -0.2265 -1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 1.1386 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 1.9758 -0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 1.4526 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 0.0846 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -0.4300 0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 1.8102 -2.7927 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 -4.3412 -6.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9715 -2.6658 -5.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5319 -2.2575 -3.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8690 -5.6358 -4.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3459 -6.1606 -2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9077 -5.7510 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2539 -4.0748 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7322 -1.6449 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -2.1460 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3993 -1.4522 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 -2.6795 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6265 -0.8762 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 3.0431 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 2.1115 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 -0.4357 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 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 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 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 8 9 2 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 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 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 34 1 0 0 0 0 15 16 2 3 0 0 0 16 17 1 0 0 0 0 16 35 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 36 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 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 22 23 1 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC03977462 $$$$ ZINC03977536 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 10.3472 7.8811 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3247 6.9688 1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7326 5.8969 2.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7928 5.0485 3.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4366 5.2785 3.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0126 6.3555 2.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9597 7.2138 1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5193 8.3596 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 8.1746 -0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4089 6.9038 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 5.9674 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1256 4.6880 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8035 4.3171 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 5.2477 -1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0799 6.5444 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6065 4.6069 -1.3069 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8769 3.3743 -1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 3.1671 -1.6241 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8696 2.3596 -2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 1.0722 -2.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 0.1291 -2.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 0.4575 -2.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 1.7314 -2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5128 2.6850 -2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 2.0438 -2.3767 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6866 6.5818 2.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2043 3.9908 4.0759 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5845 8.6902 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2521 7.3151 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9447 8.2980 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7864 5.7112 2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7116 4.6164 3.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8570 9.3553 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4594 6.2511 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 3.9714 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 7.2648 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 0.8148 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 -0.8670 -3.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 -0.2835 -3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 3.6792 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 6.1447 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3355 3.1788 3.5674 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 33 1 0 0 0 0 9 10 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 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 18 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 36 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 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > ZINC03977536 $$$$ ZINC03982895 -OEChem-08230709443D 40 41 0 1 0 0 0 0 0999 V2000 3.0914 10.0824 5.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 8.9343 4.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 8.2841 3.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 7.2347 3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 6.8262 2.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 7.4805 2.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2656 8.5333 3.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8766 6.9326 1.9260 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 5.7906 1.5695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 5.1505 1.3282 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2393 5.1217 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 5.9331 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 3.7446 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 3.3745 0.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 2.8985 0.6895 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 1.6254 0.1429 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 0.8546 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 1.3932 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 2.7537 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 3.2504 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7364 2.4079 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5205 1.0608 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 0.5442 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 -0.7794 0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 11.0163 4.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 9.9381 5.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 10.1234 5.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 8.5997 4.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 6.7301 2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1892 9.0432 3.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 5.4991 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 6.9736 0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 5.8843 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 3.1709 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 -0.1804 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 3.4150 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8526 4.3017 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7393 2.8057 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3540 0.4099 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 -1.0155 1.3895 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 30 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 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 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 34 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 35 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 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC03982895 $$$$ ZINC03982896 -OEChem-08230709443D 40 41 0 1 0 0 0 0 0999 V2000 -4.0790 12.5384 -2.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 11.6989 -1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 10.3518 -1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1485 9.5787 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 10.1566 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7199 11.5087 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7428 12.2769 -1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 12.2995 -0.5277 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 9.3989 -0.1644 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 7.9932 -0.0616 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7611 7.6639 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 7.6937 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 7.2609 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 7.8844 -0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 5.9134 -0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 5.2327 -0.1035 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 3.9389 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 3.2037 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 3.8236 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 3.1302 1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 1.8198 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 1.1970 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 1.8788 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 1.2661 -0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0227 12.5241 -3.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0396 12.1342 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 13.5640 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 9.9028 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3067 8.5257 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5864 13.3291 -1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2820 8.0229 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 8.2233 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 6.6214 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 5.4149 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 3.4011 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 4.8442 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 3.6099 2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 1.2824 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 0.1759 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 0.7387 -0.2856 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 30 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 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 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 34 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 35 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 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC03982896 $$$$ ZINC03983082 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 3.4947 2.2969 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 3.1519 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3594 4.4736 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 5.2516 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 6.4355 0.6619 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 4.7197 0.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1956 3.4153 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 2.5804 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 1.2239 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 0.7059 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6187 1.5141 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 2.8752 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6666 3.7273 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 4.8161 -0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 5.0878 -1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 4.1484 -2.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 4.4161 -3.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 5.6063 -3.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 6.5857 -2.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 6.3357 -1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 7.2602 -0.8816 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7970 8.4139 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 8.7277 -1.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 7.8220 -2.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 5.9109 -5.0747 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8543 0.9840 -0.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8326 2.3135 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 2.6863 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 1.2723 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 4.9270 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 0.5858 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 -0.3410 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4486 3.4539 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 3.1987 -2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 3.6706 -4.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 9.1388 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 9.6856 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 8.0481 -3.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2199 0.5710 0.0652 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 8 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 2 0 0 0 0 4 6 1 0 0 0 0 6 7 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 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 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 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 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 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 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 23 37 1 0 0 0 0 24 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > ZINC03983082 $$$$ ZINC03983280 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 -0.2474 2.5652 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 1.8166 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 1.9724 -1.3205 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 1.3641 -2.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 0.6369 -2.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 0.0115 -3.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 0.1286 -4.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5426 0.8563 -4.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 1.4708 -3.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 2.1821 -3.5702 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.7621 -3.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -0.7033 -4.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6595 -1.5285 -5.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3018 -2.5562 -4.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.1517 -5.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8926 -2.7297 -6.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 -1.7147 -6.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1322 -1.1033 -6.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 -0.0784 -6.8869 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3282 0.1988 -6.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 1.0468 -6.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3027 -4.5438 -4.1109 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 3.6237 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 2.1589 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4085 2.4464 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 0.7581 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 2.2229 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 0.5503 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 -0.3514 -5.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 0.9457 -5.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 3.1168 -3.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 -1.3785 -2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 -2.8839 -3.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7663 -3.1997 -6.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6371 -1.3942 -7.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 0.3785 -7.7322 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 26 1 0 0 0 0 2 27 1 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 2 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 11 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 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 20 1 0 0 0 0 12 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 33 1 0 0 0 0 15 16 1 0 0 0 0 15 22 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 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 M END > ZINC03983280 $$$$ ZINC03983343 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 2.2512 0.5792 2.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 1.8977 1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 2.4107 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 3.7084 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 4.5925 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 4.2108 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 2.9599 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 2.6072 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4111 3.4870 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1628 4.7255 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8661 5.0989 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 6.3151 0.4459 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8335 3.8375 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 4.7630 0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 2.7354 1.5671 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 2.4817 1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8202 2.4535 3.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 2.1976 3.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1106 1.9807 2.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8186 2.0137 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 2.2637 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 1.7171 0.2129 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3177 1.8014 1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2737 2.4497 1.6653 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 0.5206 0.8968 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 -0.0576 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 0.1034 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9624 -0.0685 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 0.7490 3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 5.5678 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2648 2.2728 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 1.6414 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4239 3.2023 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9809 5.4039 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 7.0126 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 2.6272 4.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 2.1712 4.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1207 1.7855 3.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 2.2891 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1131 0.0608 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5137 0.4502 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 -1.1177 0.8250 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 15 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 13 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 35 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 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 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 21 39 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 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC03983343 $$$$ ZINC03986261 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 6.0283 5.4141 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5217 5.3792 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 4.2219 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 4.7433 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 6.0811 0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7197 6.4035 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 3.9873 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 2.5897 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 1.8867 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2388 2.5636 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 3.9503 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 4.6673 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 6.0249 0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 1.8637 0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1149 2.7992 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8343 1.9855 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2176 0.6606 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 0.1399 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1780 0.9487 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7925 2.2729 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2726 -1.1648 -0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 -1.9401 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4015 5.4171 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4070 4.5355 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3659 6.3150 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 2.0612 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 4.4710 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 6.4226 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 1.6562 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 2.3910 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9971 0.0288 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7029 0.5405 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 2.9017 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4184 -1.5002 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8646 -1.9512 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3058 -2.9603 0.9972 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 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 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 7 12 2 0 0 0 0 7 8 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 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 13 29 1 0 0 0 0 14 30 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 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 22 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC03986261 $$$$ ZINC03992849 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 3.7299 3.3453 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3906 4.0361 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 5.3919 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 6.0130 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9745 7.2293 0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 5.2966 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0784 3.9486 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 3.2638 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 1.8604 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 1.1503 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 1.8053 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 3.2100 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 3.5649 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 2.3907 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 1.3608 0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8370 2.2611 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4898 2.2926 1.1939 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 2.3355 2.4197 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5720 2.0949 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8716 1.9515 -2.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5606 1.7909 -3.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9453 1.7843 -3.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6457 1.9320 -2.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9664 2.0871 -1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8062 1.5897 -5.0914 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 4.9528 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 3.1783 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 3.9698 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 2.3879 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 5.9915 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 1.3393 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 0.0708 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3473 2.2797 3.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 1.9617 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 1.6750 -4.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7256 1.9255 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5136 2.2019 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 5.3224 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2733 4.9244 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6398 5.6153 0.6441 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 8 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 2 0 0 0 0 4 6 1 0 0 0 0 6 7 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 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 33 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > ZINC03992849 $$$$ ZINC03993233 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 -2.3322 -4.3358 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7571 -2.9509 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2697 -2.9266 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 -2.6429 2.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4868 -1.9142 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -2.3021 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1842 -1.3630 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8488 -0.0221 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8151 0.3777 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 -0.5878 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4782 1.6827 0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 2.0531 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 3.3989 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 4.6133 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3848 5.7271 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 5.6334 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 4.4330 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 3.3009 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0022 1.9948 -0.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 1.2134 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 0.0305 -0.8654 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 7.3808 1.1276 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.5135 0.9007 -1.6868 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 -4.5553 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8044 -5.0856 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3918 -4.3531 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 -1.9400 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 -3.6764 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 -3.1460 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9881 -2.6602 3.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 -3.3927 3.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 -1.6562 3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 -3.3458 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9771 -1.6750 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3351 -0.2912 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2461 4.6845 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 6.5080 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 4.3732 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 1.6873 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1198 1.0670 -2.5542 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 5 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 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 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 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 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 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 12 20 1 0 0 0 0 12 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 36 1 0 0 0 0 15 16 1 0 0 0 0 15 22 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 38 1 0 0 0 0 18 19 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 23 40 1 0 0 0 0 M END > ZINC03993233 $$$$ ZINC03995505 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 -4.4763 5.4860 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6059 4.6406 0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3848 3.2994 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1058 2.8106 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8747 1.4511 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9324 0.5622 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2205 1.0550 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4432 2.4192 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6957 2.9022 0.6003 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6888 -0.8916 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4745 -1.3468 0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4495 -0.5434 0.7135 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 -0.9662 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 -2.0460 0.1661 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 -0.1245 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -0.3761 1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 0.5694 1.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 0.4918 1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 1.5014 2.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 2.6430 3.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 2.7598 2.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 1.7422 2.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 1.4809 1.9713 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 -1.8598 0.5919 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7906 6.5291 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7277 5.3070 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0490 5.2666 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2882 3.4965 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 1.0734 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0402 0.3716 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8990 3.0621 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5206 -1.5781 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6602 0.3172 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0484 -0.3808 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 1.4154 2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 3.4330 3.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 3.6416 3.2606 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 3 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 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 24 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 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 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 M END > ZINC03995505 $$$$ ZINC04003683 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 -4.7548 2.7607 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0472 1.4783 0.1714 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 1.3299 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 -0.0333 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7311 -0.7114 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6549 0.2212 0.2294 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 -2.1764 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1391 -3.0284 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 -4.3916 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -4.9119 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1975 -4.0708 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 -2.7064 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 -0.6677 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1947 -0.3621 0.8733 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5030 0.4893 1.9619 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 2.6285 0.0024 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 2.9393 -1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 2.1957 -2.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 2.4451 -3.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 3.4272 -4.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 4.1657 -3.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 3.9247 -2.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 3.7339 -6.1647 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8631 3.0933 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1868 3.5016 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7410 2.6415 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3388 -2.6229 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 -5.0531 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5435 -5.9790 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9991 -4.4825 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6313 -2.0507 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 -1.3885 -0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 0.6595 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9955 1.4261 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0203 1.8707 -4.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 4.9315 -4.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 4.5018 -1.6247 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 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 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 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 33 1 0 0 0 0 16 17 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 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 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 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > ZINC04003683 $$$$ ZINC04003684 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 -4.7548 2.7607 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0472 1.4783 0.1705 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 1.3299 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 -0.0333 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7311 -0.7114 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6549 0.2212 0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 -2.1764 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 -3.0290 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3496 -4.3922 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3787 -4.9119 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 -4.0701 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9921 -2.7058 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 -0.6677 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1947 -0.3621 0.8733 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5030 0.4893 1.9619 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 2.6285 0.0028 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5341 2.9394 -1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 2.1999 -2.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 2.4461 -3.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 3.4278 -4.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 4.1663 -3.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7189 3.9292 -2.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3155 4.8613 -1.2322 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8628 3.0933 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1870 3.5015 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7412 2.6414 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3381 -2.6240 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7132 -5.0541 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5432 -5.9790 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9996 -4.4814 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6318 -2.0496 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 -1.3885 -0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 0.6595 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 1.4331 -2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 1.8715 -4.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5672 3.6184 -5.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 4.9323 -4.0495 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 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 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 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 33 1 0 0 0 0 16 17 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 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 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 M END > ZINC04003684 $$$$ ZINC04023808 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 7.1620 -2.5046 -5.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 -3.1627 -4.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3706 -3.6569 -5.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4999 -4.2610 -5.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6506 -4.3687 -3.8461 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7426 -3.9106 -3.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5564 -3.2926 -3.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6425 -2.8291 -2.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0592 -3.0699 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6256 -3.8812 -1.2388 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2647 -2.7119 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 -2.0774 -0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 -1.8334 -1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4539 -2.2013 -2.5285 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2291 -0.9775 -1.7519 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 -0.6950 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 0.0451 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 -0.6582 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 0.0207 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 1.4029 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 2.1062 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 1.4274 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6742 -2.9487 1.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5622 -4.7985 -6.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -3.2557 -5.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7992 -1.7494 -4.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4089 -2.0325 -6.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2557 -3.5731 -6.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -0.1024 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6016 -1.6529 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 -1.7381 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 -0.5288 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 1.9334 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 3.1862 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 1.9768 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5493 -3.4323 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3407 -5.8378 -6.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5804 -4.2076 -6.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5339 -4.7391 -5.5862 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 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 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 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 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC04023808 $$$$ ZINC04034014 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 11.9712 4.5031 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7860 3.5418 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5750 4.2906 -0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4219 3.5837 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4614 2.1888 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3129 1.4640 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0773 2.1217 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 1.3754 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 2.0479 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 3.5164 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6205 4.1210 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 4.1951 -0.2455 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8664 3.4680 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 3.5311 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2150 4.2518 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 1.3022 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2386 1.9625 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.2140 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 -0.0053 -0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 1.9297 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 1.4159 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6186 2.3199 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 3.6495 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 3.6872 -0.0525 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8452 5.1355 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0176 5.1268 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8949 3.9319 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 2.9094 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7396 2.9181 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4094 1.6801 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3520 0.3848 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9113 0.2957 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1927 5.3315 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4373 0.2259 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 3.0423 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 0.3515 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 1.9784 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0258 4.4811 -0.0791 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 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 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 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 32 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 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 35 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 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 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC04034014 $$$$ ZINC04056438 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 -6.4487 9.2133 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9684 8.9315 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 9.8023 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6783 9.3268 0.0764 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4444 8.0265 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1052 7.3658 0.0725 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 7.3542 0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 5.9534 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 5.3230 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 3.8487 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 3.1272 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 1.7482 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 1.7835 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 3.1680 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 1.1169 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1534 11.2660 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2439 11.8013 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4639 13.1636 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5985 13.9986 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 13.4735 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2848 12.1122 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8153 9.2860 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9673 8.4047 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6344 10.1532 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 7.8530 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8504 5.8784 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1938 3.6490 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 1.1916 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 3.7195 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 0.9290 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9179 11.1507 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3110 13.5790 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7724 15.0645 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8391 14.1301 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 11.7033 1.3155 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 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 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 26 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 27 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 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 31 1 0 0 0 0 16 32 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 37 1 0 0 0 0 M END > ZINC04056438 $$$$ ZINC04071242 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 -6.8193 6.0349 1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9717 7.1395 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2068 8.4546 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3689 7.3078 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5142 6.7666 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 5.7202 1.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 7.5957 0.0747 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 7.2010 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 8.1482 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 7.7673 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 6.4367 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 5.4774 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 5.8691 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 4.0574 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 3.5041 -0.3994 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 2.1821 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 1.4652 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 0.1202 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -0.6016 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 0.0602 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 1.4187 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2904 2.6546 -0.5967 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 6.0641 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5364 5.9150 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8736 6.3047 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6519 5.0981 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6029 9.2415 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2610 8.7244 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9238 8.3347 2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2015 6.3710 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4231 7.5776 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7651 8.0948 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 8.4657 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 9.1864 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 8.5080 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 5.1347 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 1.9932 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 -0.3997 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2386 -1.6696 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 -0.4866 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 6.0851 -0.8773 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 5 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 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 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 33 1 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 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 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 13 36 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 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 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 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 23 41 1 0 0 0 0 M END > ZINC04071242 $$$$ ZINC04079422 -OEChem-08230709443D 40 42 0 1 0 0 0 0 0999 V2000 1.2452 10.5746 1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 10.2852 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 8.7831 0.0474 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2557 8.4424 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 8.5081 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9232 7.8953 0.0273 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 6.1958 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 5.6420 0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 4.3907 0.0252 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1211 3.5542 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4771 4.7235 0.0112 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 2.1627 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4730 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 2.0666 0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 -0.6854 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -2.0418 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -2.7853 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1034 -4.1899 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -4.8826 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2943 -4.2195 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 -2.8600 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -2.1103 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 -0.7077 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5752 10.2508 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 10.0346 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4303 11.6447 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 10.6090 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 10.8252 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 9.0416 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1828 8.8488 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5995 7.4380 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 1.6892 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1539 -0.1218 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 -2.5507 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 -4.7181 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0482 -5.9624 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2095 -4.7929 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 -2.3592 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 -0.1809 0.0211 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 2 28 1 0 0 0 0 2 29 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 30 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 7 11 1 0 0 0 0 7 8 2 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 12 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 24 2 0 0 0 0 15 16 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 35 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 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC04079422 $$$$ ZINC04086007 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 5.1358 -7.1884 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 -5.7771 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4906 -4.7115 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0144 -3.4171 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -3.1832 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 -4.2638 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -5.5529 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 -1.9019 -0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 -1.6894 -0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 -0.4179 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 1.3087 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 1.7915 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5536 2.7576 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 0.7562 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 0.8440 -0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1788 -0.9004 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 -2.1039 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2474 -2.9368 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3845 -2.5743 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 -1.3776 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 -0.5399 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7675 -3.6236 0.0292 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2733 -7.5341 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4245 -7.8380 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0915 -7.2141 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5550 -4.8938 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 -2.5864 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 -4.0903 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -6.3893 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0766 0.0365 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 1.7131 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 -2.3855 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -3.8710 -1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3123 -1.0993 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 0.3937 1.2556 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 9 10 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 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 15 16 1 0 0 0 0 16 31 1 0 0 0 0 16 32 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC04086007 $$$$ ZINC04086007 -OEChem-08230709443D 36 38 0 0 0 0 0 0 0999 V2000 5.1358 -7.1884 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 -5.7771 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4906 -4.7115 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0144 -3.4171 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -3.1832 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 -4.2638 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -5.5529 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 -1.9019 -0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 -1.6894 -0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 -0.4179 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 1.3087 0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 1.7915 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 1.8751 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 0.7562 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 0.8440 -0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1788 -0.9004 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 -2.1042 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 -2.9371 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3845 -2.5743 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4223 -1.3773 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 -0.5396 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7675 -3.6236 0.0342 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2738 -7.5337 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 -7.8382 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0913 -7.2143 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5550 -4.8938 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 -2.5864 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 -4.0903 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -6.3893 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0766 0.0365 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 1.7131 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2631 -2.3860 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2235 -3.8715 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3117 -1.0988 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 0.3942 1.2579 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 2 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 31 1 0 0 0 0 16 32 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC04086007 $$$$ ZINC04088308 -OEChem-08230709443D 41 44 0 0 0 0 0 0 0999 V2000 9.0271 -6.6524 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2137 -7.7710 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8405 -7.6280 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2760 -6.3583 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 -5.2366 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4689 -5.3872 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5243 -6.1710 -0.1330 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2754 -4.3743 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 -4.0673 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 -2.5747 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 -1.8297 -0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3215 -2.0676 -0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1308 -0.6914 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 1.3222 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 1.9664 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 0.6212 -0.0342 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 3.4410 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 4.0677 -0.5156 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 3.5804 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2151 2.2178 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 1.7254 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5535 2.5972 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3549 3.9474 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 4.4407 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1008 -6.7672 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6530 -8.7574 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2059 -8.5019 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6611 -4.2482 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1071 -4.5160 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 -3.9358 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -3.9518 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 -4.5058 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 -4.4898 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 -2.6634 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 3.7706 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 3.7114 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6268 0.6703 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 2.2239 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1951 4.6246 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 5.4974 -0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 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 35 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 21 1 0 0 0 0 15 16 2 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 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 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 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC04088308 $$$$ ZINC04108686 -OEChem-08230709443D 38 41 0 0 0 0 0 0 0999 V2000 -4.2015 3.7278 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 3.8120 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2446 4.0769 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 3.1318 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.7442 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 1.7811 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 3.1469 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 3.8471 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 5.1650 0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 5.3101 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 6.5953 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 7.7084 0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3527 8.9358 0.0765 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6378 10.1175 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 11.3522 0.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2644 12.4229 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6149 13.7932 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 14.7634 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7023 14.4415 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 13.1116 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 12.1328 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 10.3562 0.0676 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 4.6717 -1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 2.9211 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 3.5306 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 2.8681 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1985 4.6187 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 1.1899 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 1.2444 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 3.6856 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4302 6.6173 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3224 8.9555 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6566 14.0779 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 15.8024 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 15.2216 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1278 12.8449 0.0551 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 11 1 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 2 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 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 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 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 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 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 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 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 22 23 1 0 0 0 0 M END > ZINC04108686 $$$$ ZINC04113172 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 -2.3847 7.9902 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1484 7.2838 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 7.5001 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3046 6.2352 0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6629 6.2524 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3429 7.4590 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7250 7.4760 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4400 6.2896 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7779 5.0789 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3816 5.0493 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6678 3.7599 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3698 3.7365 0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6913 2.5108 0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 2.4860 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 1.3538 0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 0.4116 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 1.7543 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 1.7833 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1618 3.1704 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 3.8606 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 3.1590 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 3.5444 0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3305 6.3292 0.0836 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 7.8351 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8239 8.7275 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7092 6.5464 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9252 8.0680 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9259 8.0535 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7923 8.3881 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2504 8.4195 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3386 4.1558 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2246 2.8345 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1913 1.6797 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 1.2537 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 3.7131 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0297 4.9406 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 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 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 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 24 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 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 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 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 22 23 1 0 0 0 0 M END > ZINC04113172 $$$$ ZINC04115087 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 -4.5842 -3.4858 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 -2.5745 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 -1.3790 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3267 -0.5406 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1788 -0.9004 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1477 -2.1035 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 -2.9365 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 -0.4179 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 0.7561 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 1.7914 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5537 2.7575 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 1.3087 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 0.8439 -0.0276 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 -1.6894 -0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 -1.9020 -0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 -3.1833 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 -4.2640 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 -5.5532 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -5.7786 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 -4.7128 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 -3.4170 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9770 -2.2579 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2013 -5.0066 -0.0927 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2380 -3.2316 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2554 -4.5204 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1273 -3.3646 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3127 -1.1013 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 0.3925 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 -2.3852 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2234 -3.8707 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 0.0363 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 1.7130 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 -4.0901 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 -6.3891 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9840 -6.7903 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2191 -1.9836 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8887 -2.5446 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 -1.4071 -0.5722 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 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 15 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 16 17 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 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC04115087 $$$$ ZINC04115087 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 -4.5842 -3.4858 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 -2.5745 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 -1.3789 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3265 -0.5405 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1788 -0.9004 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1479 -2.1037 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2481 -2.9367 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 -0.4179 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 0.7561 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 1.7914 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 1.8752 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 1.3087 0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 0.8439 -0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 -1.6894 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 -1.9020 -0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 -3.1833 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 -4.2640 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 -5.5532 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -5.7786 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 -4.7128 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 -3.4170 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9770 -2.2579 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2013 -5.0066 -0.0928 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2382 -3.2318 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2554 -4.5204 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1270 -3.3644 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3124 -1.1010 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 0.3928 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 -2.3855 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 -3.8710 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 0.0363 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 1.7130 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 -4.0901 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 -6.3891 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9840 -6.7903 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2194 -1.9834 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8886 -2.5447 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5197 -1.4072 -0.5726 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 16 17 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 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC04115087 $$$$ ZINC04117083 -OEChem-08230709443D 38 42 0 0 0 0 0 0 0999 V2000 -4.7763 5.5290 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 6.1965 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5409 7.5609 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 8.2156 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 7.5047 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 6.0451 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 5.4507 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 5.3200 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 6.0558 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 5.4010 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 6.1384 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 7.5189 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 8.2147 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0555 7.4734 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 8.1313 0.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 9.5934 -0.2374 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9693 8.3927 -0.5622 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 3.9350 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 3.3584 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 3.1727 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 3.8626 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 3.1290 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 1.7522 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0752 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 1.7788 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 5.1645 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5115 4.6917 2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3712 6.2481 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4637 8.1096 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4612 9.2759 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4012 4.4098 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4569 5.6212 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 10.0759 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 10.0796 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 3.6285 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 1.1949 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 1.2512 -0.0352 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 7 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 15 2 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 7 31 1 0 0 0 0 8 21 1 0 0 0 0 8 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 18 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 19 2 0 0 0 0 18 20 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 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 M END > ZINC04117083 $$$$ ZINC04117229 -OEChem-08230709443D 43 45 0 0 0 0 0 0 0999 V2000 8.4810 -0.8551 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2528 0.0545 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -0.7675 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 0.1422 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5882 -0.6255 -0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 0.0369 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 -0.6486 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.0230 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3863 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 2.0718 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 1.3980 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 2.0680 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 3.4416 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 4.0210 1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9242 5.4751 1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 5.9779 2.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2662 6.3362 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 7.7194 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6686 8.5073 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 7.9261 -1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 6.5475 -1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 5.7446 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 4.2713 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 3.7445 -1.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 3.0227 2.3635 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.5498 -1.2985 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3785 -0.2695 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3899 -1.6454 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3439 0.8448 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1840 0.4980 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 -1.5578 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 -1.2109 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 0.9325 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 0.5856 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 -1.7079 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 -0.5108 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 3.1312 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 1.9304 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 1.5748 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 8.1799 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 9.5829 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 8.5502 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 6.0983 -2.5679 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 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 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 9 10 2 0 0 0 0 9 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 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 23 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 15 17 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 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 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 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > ZINC04117229 $$$$ ZINC04137644 -OEChem-08230709443D 35 38 0 0 0 0 0 0 0999 V2000 6.0706 8.1187 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2238 6.9677 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8336 5.7527 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2070 5.6801 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 4.4603 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1290 3.2905 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7569 3.3517 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0478 4.5728 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 4.4679 -0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0834 3.3090 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 2.1525 -0.0205 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 3.0492 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 1.7426 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 0.6622 -0.0136 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -0.3787 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3468 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 -0.8950 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4638 -0.3550 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 -1.1923 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 -2.5653 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 -3.1082 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 -2.2817 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 -2.9643 -0.0190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7076 8.1028 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6921 8.1109 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 9.0204 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7843 6.5929 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9460 4.4242 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6294 2.3334 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 3.7832 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 0.7162 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5561 -0.7754 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2484 -3.2160 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 -4.1805 -0.0007 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 0 0 0 0 6 30 1 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 9 10 2 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 13 17 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 18 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 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 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC04137644 $$$$ ZINC04137809 -OEChem-08230709443D 38 42 0 0 0 0 0 0 0999 V2000 2.4881 -14.5314 -0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 -13.0073 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 -12.6507 -0.3563 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 -11.3233 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -10.3752 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4757 -9.0326 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 -8.5653 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 -9.5541 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 -10.8982 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 -8.5791 0.6976 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 -6.9734 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -7.2849 0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9754 -5.7209 0.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 -4.5861 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 -3.3259 0.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -2.3090 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9748 -0.9199 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 -0.4219 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 -1.7753 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 -2.6889 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 -4.4628 -0.1575 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 0.6787 -0.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 1.7698 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3643 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -14.9397 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 -14.9369 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 -14.8034 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5415 -12.5990 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 -12.6018 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7123 -10.7049 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 -8.3226 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 -11.6198 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8941 -5.6383 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9471 -0.5727 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 -2.1109 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 2.6920 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 1.8930 1.0161 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 33 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 14 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 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 17 35 1 0 0 0 0 18 25 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > ZINC04137809 $$$$ ZINC04147402 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 -2.7222 -5.9765 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6025 -4.9688 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 -5.0002 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 -4.0803 -1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 -3.1179 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 -3.0945 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5693 -4.0163 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 -2.1274 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 -2.5332 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 -1.0044 -0.3648 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 0.1367 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2719 -0.6969 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 -0.0227 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 1.3014 -0.5687 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 2.0203 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 1.4507 -0.4633 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 -0.7406 -0.6004 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 -0.1606 -0.1446 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 -0.8345 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 -0.2244 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9072 -0.9438 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0752 -0.3691 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0695 0.9226 1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8932 1.6469 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7102 1.0829 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 1.7937 0.8455 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 -6.8568 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6235 -5.5358 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9129 -6.2659 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6427 -5.7464 -2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 -4.1060 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5162 -2.3539 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3457 -3.9964 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2298 -3.5427 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0408 3.0980 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 -1.6456 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4623 -1.8421 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9166 -1.9500 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9990 -0.9274 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9893 1.3670 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8968 2.6541 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 2.3129 0.0492 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 37 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 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC04147402 $$$$ ZINC04151280 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 3.9404 -10.2892 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 -8.8851 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -7.9946 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -6.6115 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7703 -6.1053 1.0613 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 -4.9112 0.7203 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 -4.0922 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 -5.1875 0.5687 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 -2.7650 -0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 -2.0711 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 -0.9839 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 -0.5738 1.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 0.4791 2.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 1.1591 2.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 0.7909 1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -0.2952 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 -0.6661 0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9967 -1.6870 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 -2.4257 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 -3.4993 -1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 -3.8195 -2.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9336 -3.0968 -2.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0709 -2.0527 -1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 -10.9236 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9425 -10.2334 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2563 -10.7110 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 -8.9409 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1556 -8.4633 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 -7.9387 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 -8.4163 2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -2.3255 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 -1.0915 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 0.7929 3.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 1.9920 3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2209 1.3317 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 -4.0667 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -4.6444 -3.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 -3.3712 -3.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0006 -1.5047 -1.5402 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 8 1 0 0 0 0 4 5 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 9 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 34 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 17 18 2 0 0 0 0 18 23 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 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC04151280 $$$$ ZINC04154775 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 2.4962 1.0905 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 1.8001 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 1.7744 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 3.1051 0.0288 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 3.7591 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 3.1222 0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 5.1435 0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 5.8534 0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 7.1514 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 7.8983 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 9.2949 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 9.9880 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 9.3040 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 7.9219 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 7.2109 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6485 5.8526 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5872 11.8790 0.0285 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 1.0441 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -0.3496 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 -1.0239 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9233 -0.3191 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9142 1.0641 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 1.7489 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 0.9242 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 1.7021 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 0.1318 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 5.6219 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 7.6840 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 9.8314 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7303 9.8536 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 7.3954 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 5.4601 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 -0.9007 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 -2.1038 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8633 -0.8509 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8465 1.6092 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 2.8289 0.0356 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 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 29 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 18 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 33 1 0 0 0 0 16 17 1 0 0 0 0 17 34 1 0 0 0 0 19 24 2 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 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC04154775 $$$$ ZINC04154843 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 2.4962 1.0905 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 1.8001 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 1.7744 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 3.1051 0.0292 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 3.7591 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 3.1222 0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 5.1435 0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 5.8534 0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 7.1514 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 7.8983 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 9.2949 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5964 9.9881 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 9.3038 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8192 7.9217 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 7.2109 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6484 5.8526 0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5882 11.7241 0.0250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 1.0441 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -0.3496 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 -1.0239 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9233 -0.3191 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9142 1.0641 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 1.7489 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 0.9242 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 1.7021 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 0.1318 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 5.6219 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 7.6841 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 9.8315 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7307 9.8532 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7621 7.3951 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 5.4600 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 -0.9007 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 -2.1038 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8633 -0.8509 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8465 1.6092 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 2.8289 0.0351 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 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 29 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 18 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 33 1 0 0 0 0 16 17 1 0 0 0 0 17 34 1 0 0 0 0 19 24 2 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 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC04154843 $$$$ ZINC04169831 -OEChem-08230709443D 41 44 0 0 0 0 0 0 0999 V2000 4.8185 8.1534 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 7.4985 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5554 6.1385 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7581 5.4518 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 4.0671 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 3.3584 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 4.0371 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 5.4373 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 6.1070 -0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6291 6.4367 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 3.2822 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1379 1.9192 0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 -0.3502 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 1.2165 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.0040 0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2309 1.9124 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2128 3.2925 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 3.9374 -0.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 4.0028 -0.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5165 3.4225 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5749 4.2278 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7627 3.6569 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9020 2.2801 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8513 1.4768 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 2.0448 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5272 1.1528 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3956 1.5616 -1.7961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3634 7.8561 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6703 9.2332 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3904 7.8703 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6891 5.9989 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 3.5399 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 2.2786 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 5.5222 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 7.0706 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3131 6.9685 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4672 5.3023 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5835 4.2847 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9615 0.4024 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 0.7675 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 0.3194 -0.7450 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 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 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 26 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 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 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC04169831 $$$$ ZINC04169839 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 3.6368 5.8896 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 5.2890 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 3.8629 0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 3.1711 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 1.7814 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 1.7590 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 3.1564 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 3.8545 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 1.0069 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6816 1.6898 0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6665 0.9542 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8499 1.0141 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9137 1.6125 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 -0.3882 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5986 -1.0317 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 -0.3081 0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.3781 -0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5823 -3.1260 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 -4.4493 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4438 -5.2287 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7198 -4.6937 1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9261 -3.3781 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8603 -2.5930 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1064 -1.1638 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0609 -5.6739 1.6921 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 5.5549 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1658 5.5645 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 6.9774 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 5.6239 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 5.6142 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 1.2542 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 3.6881 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 4.9344 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 -4.8681 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2823 -6.2563 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9224 -2.9619 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5392 -1.1403 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8012 -0.7061 0.7170 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 25 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 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 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC04169839 $$$$ ZINC04169841 -OEChem-08230709443D 37 40 0 0 0 0 0 0 0999 V2000 5.4315 -2.7292 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4965 -1.3017 1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6674 -0.7399 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7359 -1.5430 1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9252 -0.9700 2.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0625 0.4080 2.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0126 1.2213 1.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8039 0.6547 1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6759 1.5192 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8259 2.8740 1.1729 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 5.3185 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 3.6763 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 4.8904 0.8495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 3.0896 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 1.7134 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5462 0.9671 0.7420 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 1.1070 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 1.7857 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 1.0754 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2152 1.7475 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 3.1310 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 3.8399 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 3.1705 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 3.9607 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 4.0519 0.0305 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1881 -3.1246 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 -3.1051 2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4435 -3.0466 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6366 -2.6181 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7530 -1.5998 2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9963 0.8470 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1241 2.2951 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 -0.0045 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1423 1.1935 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 4.9198 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 4.3518 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 4.7908 0.6934 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 7 2 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 8 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 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 14 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 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 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 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 24 37 1 0 0 0 0 M END > ZINC04169841 $$$$ ZINC04175407 -OEChem-08230709443D 37 40 0 0 0 0 0 0 0999 V2000 4.7048 4.2235 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9116 3.5478 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9342 2.1651 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7489 1.4530 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 2.1305 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5165 3.5199 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 1.4162 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 2.1001 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4278 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 -1.1399 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 2.1479 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5375 1.6619 0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 2.4605 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 3.8181 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6163 3.9081 0.0304 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9594 1.8933 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0643 2.7373 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3391 2.2088 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5255 0.8383 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4242 -0.0103 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1444 0.5153 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8714 -1.2975 0.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2363 -1.2609 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6619 0.0814 0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 0.1022 -0.0434 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6918 5.3034 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8388 4.1015 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8785 1.6410 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 4.0491 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3472 0.4463 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 4.6139 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9228 3.8053 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1940 2.8646 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 -0.1413 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2863 -1.4474 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8419 -1.9855 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 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 4 5 2 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 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 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 3 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 32 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 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 25 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 35 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 37 1 0 0 0 0 M END > ZINC04175407 $$$$ ZINC04175787 -OEChem-08230709443D 41 44 0 0 0 0 0 0 0999 V2000 3.6254 1.9227 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 3.2871 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 3.9284 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 3.2063 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 1.8243 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 1.1924 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 1.0569 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1751 1.7226 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 3.1642 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1689 3.7658 0.9253 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 3.8294 0.7097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 0.9963 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6355 1.6642 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8149 0.3268 0.5474 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6399 -0.9738 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 -0.3081 0.2069 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8657 -2.3223 -0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1714 -2.8290 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3719 -4.0893 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 -5.0603 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4770 -6.1489 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8396 -6.7903 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9460 -5.7483 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7743 -4.6451 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5709 1.4348 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 3.8523 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 4.9906 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 0.1308 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.0057 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8008 2.7105 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 -2.9158 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 -5.5137 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 -4.5329 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4734 -5.7049 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 -6.9095 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9993 -7.6080 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8625 -7.1781 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8840 -5.3138 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9177 -6.2251 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4984 -3.8509 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9263 -5.0577 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 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 4 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 28 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 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 15 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 31 1 0 0 0 0 18 19 2 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC04175787 $$$$ ZINC04183364 -OEChem-08230709443D 35 37 0 0 0 0 0 0 0999 V2000 4.2584 9.8338 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 10.3437 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 9.4847 0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 8.2152 0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 7.3385 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 6.0075 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 5.3245 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 6.0254 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 7.6728 0.0521 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 3.8450 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 3.1272 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 1.7485 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 1.7809 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 3.1602 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 1.0534 -0.0153 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4798 -0.2635 -0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 1.7229 -0.0226 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5936 11.7129 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 12.3957 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 13.7496 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 14.3821 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 13.0639 0.0527 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 9.7172 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 10.5452 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 8.8703 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9662 7.8870 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2978 5.6420 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 3.6507 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 1.1922 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 3.7093 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4119 11.8617 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4851 14.3286 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 15.4415 0.0695 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 2 0 0 0 0 2 19 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 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 28 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 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 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 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC04183364 $$$$ ZINC04186672 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 -0.9996 12.1034 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3052 11.5210 0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 12.3748 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 13.7434 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 14.6116 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5203 14.1219 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 12.7619 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 11.8744 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 10.4199 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9028 9.5980 0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1283 8.2153 0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 7.3391 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 6.0178 0.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 5.3306 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 6.0006 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 7.6947 0.0504 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 3.8476 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 3.1285 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 1.7487 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 1.7841 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 3.1692 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3659 1.1184 -0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1138 12.7151 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 12.7264 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 11.3131 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 14.1329 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 15.6780 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3545 14.8078 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7609 12.3838 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 10.0376 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 7.8720 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 5.6136 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1909 3.6512 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 1.1929 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0931 3.7216 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 0.9303 -0.9016 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 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 33 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 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC04186672 $$$$ ZINC04209319 -OEChem-08230709443D 44 46 0 0 0 0 0 0 0999 V2000 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 1.7451 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 3.1072 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 3.8451 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 3.1676 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 1.7623 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 3.9101 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 5.2695 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 5.9805 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 5.3064 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 6.0497 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 7.3494 0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5725 8.0579 0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5635 9.4056 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0404 10.2714 0.0887 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3919 10.0717 0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 11.5367 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 12.0539 -1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5078 13.5838 -1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 14.0824 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 13.5653 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 12.0353 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 7.3381 0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1527 1.1771 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2394 3.6143 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 1.2297 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 3.3947 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 5.8131 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 5.5160 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4158 7.5785 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 9.5812 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 11.9030 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 11.6876 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4558 11.6986 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 13.9501 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 13.9523 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 15.1724 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 13.7162 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 13.9316 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 13.9205 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 11.6669 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 11.6690 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 7.7353 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 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 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 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 8 9 2 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 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 31 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 16 32 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 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 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > ZINC04209319 $$$$ ZINC04227430 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 3.1329 -0.3193 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 1.0476 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 1.3103 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 1.0634 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 0.2499 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 0.2687 2.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 1.0929 3.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7493 1.9067 3.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 1.8918 2.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 2.1192 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 3.4522 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1511 4.4363 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 4.0864 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8510 2.7483 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 1.7679 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4422 5.0528 -0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9961 6.4091 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1841 7.3327 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7694 7.8695 -1.3408 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7682 8.6326 -1.2375 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2924 8.9425 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1980 8.0197 1.0166 S 0 0 0 0 0 0 0 0 0 0 0 0 10.3740 9.7534 0.2512 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3681 -1.0944 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 -0.3307 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8893 -0.5064 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9705 2.2840 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 1.2988 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 0.5352 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 -0.3971 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 -0.3636 3.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 1.1042 4.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 2.5539 4.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 2.5276 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1416 3.7241 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 5.4773 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8916 2.4734 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 0.7260 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3241 6.6078 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4685 6.5768 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8695 10.1932 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6350 9.8807 1.1768 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 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 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 9 34 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 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 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 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 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 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 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 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > ZINC04227430 $$$$ ZINC04235580 -OEChem-08230709443D 34 36 0 0 0 0 0 0 0999 V2000 -4.9282 5.7697 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5444 6.2506 0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1346 7.5705 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8036 8.7862 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0839 9.9628 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 9.9388 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0201 8.7519 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 7.5458 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 6.2445 0.0419 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4142 5.4759 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 4.0013 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 3.3583 0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 2.0684 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3857 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 2.0941 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 1.4157 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 0.0317 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -0.6766 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 -0.8176 -0.0381 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6272 3.2700 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6039 2.6899 0.0385 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2717 5.6453 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5634 6.4937 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9792 4.8124 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 8.8109 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6038 10.9094 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 10.8678 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 8.7449 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 1.5730 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 3.1741 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 1.9656 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7565 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -0.5573 0.0083 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 10 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 26 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 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 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 30 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 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 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 33 1 0 0 0 0 19 34 1 0 0 0 0 21 22 3 0 0 0 0 M END > ZINC04235580 $$$$ ZINC04235762 -OEChem-08230709443D 37 38 0 0 0 0 0 0 0999 V2000 -3.7305 10.2946 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 9.5750 0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 10.3203 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 8.2060 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 7.5063 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 6.1511 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 5.4160 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 6.1780 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 7.5325 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3996 4.0202 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 3.3595 0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 2.0696 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.3964 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 2.1061 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 1.4232 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 0.0368 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 -0.6728 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 -0.0041 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6853 -0.6900 -0.1199 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6992 -2.0069 -0.1259 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8185 -0.0193 -0.1452 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.0269 3.0573 0.0686 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 10.4671 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 11.2513 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4385 9.7009 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3634 9.6244 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1199 11.0183 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 10.8728 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5927 8.0546 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6230 5.6189 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2105 5.6660 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 8.1005 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 1.5757 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 3.1861 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 1.9691 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 -1.7527 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -0.5582 -0.0044 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 4 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 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 29 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 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 33 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 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04235762 $$$$ ZINC04247210 -OEChem-08230709443D 43 46 0 0 0 0 0 0 0999 V2000 -2.3765 13.3485 -3.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 13.6620 -2.3479 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 12.6760 -1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 12.9131 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 11.9121 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 10.6678 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 10.4332 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 11.4334 -2.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 9.6525 0.6944 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 8.3255 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 7.8090 -0.5717 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 6.5112 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 5.6693 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 6.8514 1.0769 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 4.1965 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 3.5614 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 2.0980 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4342 1.4052 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 0.0249 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -0.6754 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -0.0032 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 1.3866 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 2.0404 0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 3.3793 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 3.9234 0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -0.6526 -0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 -2.0797 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0825 12.5187 -3.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 14.2200 -4.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 13.0678 -4.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 13.8808 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 12.0967 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 9.4673 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5094 11.2497 -3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 9.8788 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 6.1103 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 4.1289 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 1.9484 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2407 -1.7553 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 -0.5578 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 -2.4096 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 -2.4943 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 -2.4238 0.7848 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 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 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 36 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 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 37 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 38 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC04247210 $$$$ ZINC04266133 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 -0.4521 -3.2171 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 -2.1394 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2881 -0.7317 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5532 -0.2106 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 -1.2563 0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 -2.3082 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9303 1.2483 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 -0.7028 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3099 -0.0809 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 -0.7915 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6995 -0.1107 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 1.2810 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5678 2.0031 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3386 1.3355 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 2.0332 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 1.3278 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 3.4115 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 4.1140 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0276 5.6016 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1540 6.4496 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3728 7.7922 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 8.2212 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 6.7057 1.4213 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -3.4825 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 -4.0962 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -2.8520 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0343 1.6105 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 1.3720 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 1.8177 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 -1.8715 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6296 -0.6596 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6743 1.7962 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6004 3.0825 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 3.9161 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 3.8418 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 3.8328 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0845 6.0818 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4767 8.4891 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 9.2210 0.8829 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 6 2 0 0 0 0 2 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 7 1 0 0 0 0 5 6 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 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 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 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 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 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 M END > ZINC04266133 $$$$ ZINC04321208 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 -3.7520 6.0930 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 5.5134 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4058 4.0862 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 3.4116 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 4.1242 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 3.4729 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1997 2.0666 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 1.3691 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 -0.0242 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 -0.6777 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3352 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 2.0343 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -2.4129 -0.0217 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 -0.8047 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8131 -0.1720 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0512 -0.9485 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0067 -2.1656 -0.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3557 -0.2576 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4084 1.1397 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6260 1.7807 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8046 1.0395 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7554 -0.3520 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5411 -0.9990 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0334 1.6903 -0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2920 5.7602 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 5.7500 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6989 7.1817 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7962 5.8462 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8143 5.8565 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 5.2040 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 4.0340 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3602 1.8961 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1678 1.4950 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5791 -1.8839 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8526 0.9073 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4945 1.7151 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6674 2.8599 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6713 -0.9241 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5035 -2.0783 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8551 1.1750 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0689 2.6597 -0.0916 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 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 34 1 0 0 0 0 15 16 2 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 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC04321208 $$$$ ZINC04321360 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 -10.2453 -0.7002 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0858 -0.2215 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6454 1.1757 0.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4927 2.2718 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8792 2.3823 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4728 3.6264 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6989 4.7767 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3235 4.6879 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7106 3.4370 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3057 2.9943 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3347 1.5842 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1780 0.9292 0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0433 1.6162 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0414 2.9449 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1386 3.6215 0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8374 0.9355 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6310 1.6478 0.0286 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 1.0097 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2309 1.7594 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 1.7831 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 3.1676 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 3.8514 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2408 3.1564 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7826 4.1290 -0.0028 Br 0 0 0 0 0 0 0 0 0 0 0 0 -9.2894 -0.6185 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5730 -1.7398 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9871 -0.0834 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3440 -0.8383 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0416 -0.3032 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4913 1.4925 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5499 3.7058 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1755 5.7458 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7228 5.5854 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 -0.0344 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 -0.0702 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 1.2559 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 4.9313 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 3.6909 0.0414 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 11 1 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 2 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 7 8 2 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 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 12 13 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 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC04321360 $$$$ ZINC04337195 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 0.9889 0.4817 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 1.9469 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 2.0430 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5159 3.4861 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 4.2188 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 5.5456 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 6.0671 1.6709 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1304 5.3367 2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 4.0665 1.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 5.9562 3.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 7.2945 3.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 7.8575 4.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 7.0649 4.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 5.7439 4.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 5.2324 3.6388 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 6.3000 0.2846 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4911 3.5928 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7706 3.2009 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8461 2.0023 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0203 1.6459 1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1200 2.4815 1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0466 3.6751 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8718 4.0354 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7808 5.5349 -0.8283 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7727 1.1835 0.8391 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7709 0.4131 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 -0.0909 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 0.0792 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 2.3494 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 2.5195 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 1.6405 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 1.4704 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1216 7.8838 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7144 8.8917 4.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 7.4749 5.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 5.1236 4.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 5.7467 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7112 4.3096 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 2.7069 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0784 0.7133 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0371 2.2014 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9064 4.3270 0.6340 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 2 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 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 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 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 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC04337195 $$$$ ZINC04340634 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 1.1921 2.2364 -2.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 2.9053 -2.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 3.8990 -1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 4.2618 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5332 3.5875 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 2.5635 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 3.9527 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 4.9450 1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 5.6371 1.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 5.3255 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3712 6.0514 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 7.3479 0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 8.0430 0.1455 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1412 9.4276 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 10.2710 0.1609 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9882 11.5919 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2903 12.0526 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 10.5581 0.1472 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7559 13.4690 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4386 14.3703 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 13.9393 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1532 12.5778 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 6.6212 2.4442 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 1.4491 -2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 2.6298 -3.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3719 4.4070 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8803 2.0392 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 3.4394 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 5.2036 2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 5.5078 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 7.5542 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1349 13.7295 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5439 13.5979 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 15.4086 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 14.2651 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3431 13.8709 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 14.6785 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9244 12.2211 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5686 12.6711 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 6.3036 3.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 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 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 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 8 9 2 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 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 31 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 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 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 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > ZINC04340634 $$$$ ZINC04348412 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 1.0724 2.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 1.0576 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -0.3085 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6613 -0.8089 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7779 0.0589 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4922 1.4434 1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 1.9354 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1158 2.1645 1.3247 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0407 0.6352 1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0880 -0.2681 1.3109 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4122 0.4502 1.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9240 -0.7966 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1811 -1.7585 1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3882 -0.9941 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0696 -2.1185 1.3525 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4056 -2.1557 1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2513 -3.2944 1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6019 -3.1573 1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2106 -1.9078 1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4261 -0.7715 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0568 -0.8959 1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6865 0.2347 1.3790 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 2.6691 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 1.4497 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 1.4239 3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 -0.0175 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 -0.9930 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 -1.8778 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 3.0015 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0050 1.2179 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8155 -4.2825 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2200 -4.0429 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2874 -1.8264 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8841 0.2066 1.4062 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 2 4 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 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 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 34 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 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 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 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC04348412 $$$$ ZINC04358861 -OEChem-08230709443D 37 38 0 0 0 0 0 0 0999 V2000 3.4312 2.9715 2.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 3.7121 1.9467 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 5.1771 1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 3.0221 1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 1.6314 1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 0.9468 1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 1.6516 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 3.0493 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1748 3.7269 1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 0.9228 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 1.5793 0.7673 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9097 0.8866 0.5266 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0893 1.5918 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1075 2.9772 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2776 3.6722 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4304 2.9899 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4151 1.6118 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2476 0.9113 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2313 -0.5679 -0.1949 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.2534 -1.1292 -0.6555 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1959 -1.2202 0.1624 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.3022 5.4025 0.2988 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 2.7860 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0809 3.5565 2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 2.0208 2.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 5.5422 2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1761 5.5338 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 5.5452 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 1.0875 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 -0.1332 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2645 3.5973 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 4.8069 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6250 -0.1571 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9160 -0.0834 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2082 3.5097 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3439 3.5353 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3164 1.0828 -0.5729 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 4 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 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 29 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 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 13 18 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 22 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 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 M CHG 2 19 1 21 -1 M END > ZINC04358861 $$$$ ZINC04359834 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 5.4686 -1.2376 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0737 -0.9276 -0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 -1.9752 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 -3.2741 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 -4.3395 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -4.1178 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 -2.8307 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 -1.7465 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 -0.3659 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 0.7350 -0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 1.7530 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3424 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 2.1457 0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 3.5226 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0861 4.2441 0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 5.5963 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 6.4849 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 7.8314 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 8.3892 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 7.5478 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 6.1884 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 4.7713 0.0320 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 10.1387 0.0590 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 10.7839 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0462 -0.3132 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 -1.8221 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7032 -1.8138 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 -3.4546 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 -5.3504 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 -4.9562 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 -2.6618 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 1.7434 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 6.0882 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 8.4842 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4039 7.9598 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 11.8735 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 10.4280 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7036 10.4378 -0.8413 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 7 2 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 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 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 33 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 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 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC04359834 $$$$ ZINC04360848 -OEChem-08230709443D 41 44 0 0 0 0 0 0 0999 V2000 -1.2851 13.9764 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 12.5269 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 12.0909 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5316 10.7633 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 9.8652 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 10.3057 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 11.6357 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2753 8.5218 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 7.6532 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8539 6.8949 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 6.0140 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 5.9063 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9451 6.6603 1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8872 7.5298 1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 8.2810 2.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6217 6.5163 3.3211 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4845 5.2109 -1.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4118 4.4517 -1.4888 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9132 5.3307 -3.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 4.5800 -4.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8895 4.6934 -5.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 5.5571 -5.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 6.3145 -4.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 6.2086 -3.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 7.0135 -2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 7.7731 -2.3874 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 14.1236 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 14.2581 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 14.5960 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 12.7894 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 10.4236 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6498 9.6096 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0828 11.9795 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 8.1963 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2884 5.2323 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 8.8214 2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 8.2643 3.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 3.9073 -3.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 4.1069 -6.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 5.6409 -6.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4838 6.9867 -4.7603 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 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 14 2 0 0 0 0 9 10 1 0 0 0 0 10 25 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 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 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > ZINC04360848 $$$$ ZINC04366430 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 3.7937 2.1626 -5.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 3.1443 -4.3344 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 2.6880 -3.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1153 1.3103 -2.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 0.8235 -1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 1.7116 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5523 3.1083 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 3.5784 -2.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 4.0166 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 3.4852 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 4.3115 2.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 3.7473 3.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 2.3633 3.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5274 1.5114 2.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 2.0311 1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1573 1.2300 0.6149 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 1.7097 5.4711 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 5.3792 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 6.0730 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 5.3762 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 6.0622 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 7.4462 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 8.1426 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 7.4587 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 8.1205 -1.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 1.5388 -5.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 2.6598 -6.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6288 1.5405 -5.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 0.6231 -3.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 -0.2432 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 4.6400 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 5.3861 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 4.3859 4.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 0.4435 3.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 5.8563 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 4.2985 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 5.5209 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 9.2200 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 8.0011 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2760 8.2550 -2.5306 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 16 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 31 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 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 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 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC04366430 $$$$ ZINC04382540 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 6.1864 5.6135 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6093 5.3380 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2305 4.1306 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5836 4.4531 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5783 5.7486 0.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5059 6.2381 -0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7129 3.5139 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5272 2.3481 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5816 1.4748 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8222 1.7600 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0140 2.9171 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9662 3.7959 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2090 5.2477 -1.3312 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9727 1.9919 1.5600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7088 2.8768 -0.9187 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4029 2.6073 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7003 3.4031 -0.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8767 1.4566 -1.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 1.2689 -0.9751 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 0.1790 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9321 -0.8544 -2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 -0.0470 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 0.8019 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5881 0.1889 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.9908 -1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 -1.1299 -1.5218 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5477 5.6261 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1341 6.5806 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 4.8332 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4380 0.5694 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6446 1.0765 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9851 3.1343 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2888 2.2060 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8983 -0.6434 -3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9658 -0.8229 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5165 -1.8443 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 1.7594 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 0.5888 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0778 -1.7054 -1.2883 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 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 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 14 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 15 16 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 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 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 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC04382540 $$$$ ZINC04386631 -OEChem-08230709443D 43 45 0 0 0 0 0 0 0999 V2000 1.1336 -5.9456 -1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 -4.7506 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4516 -3.8663 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -5.2519 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -3.9505 -0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -4.3016 -1.6463 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -2.8448 -0.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 -2.1657 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -2.8674 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6491 -2.1943 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6672 -0.8160 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4856 -0.1038 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 -0.7716 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -0.0140 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 0.0503 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5034 -0.5193 -2.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0012 0.7464 -1.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -0.9794 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 1.3808 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5479 2.1038 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 2.7366 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 2.6556 2.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9096 1.9516 2.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5285 1.2989 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 0.6036 1.1682 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1823 0.0168 0.3088 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 -5.5885 -2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 -6.5243 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 -6.5756 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 -3.0149 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 -4.4451 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2122 -3.5091 -2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 -5.8819 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 -5.8306 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 -4.4005 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 -2.5210 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4433 -3.9414 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5782 -2.7447 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 0.9695 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1923 2.1705 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8192 3.2983 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 3.1553 3.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 1.8959 3.2699 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 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 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 36 1 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 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 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 39 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 24 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 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 M END > ZINC04386631 $$$$ ZINC04387246 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 0.6854 8.5326 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 7.6124 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 6.2451 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7836 5.3950 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 5.9310 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 7.2992 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 8.1405 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 9.4797 0.0208 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 3.9246 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6681 3.0861 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 1.4950 -0.0092 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 2.1053 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 3.4121 0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3968 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 -0.6686 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 0.0671 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0935 -2.1422 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -2.8608 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 -4.2397 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 -4.9151 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 -4.2152 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1273 -2.8303 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 -2.1417 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 8.7717 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 8.0411 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9910 9.4504 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 5.8343 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9190 5.2760 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 7.7153 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7225 3.3201 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 1.8703 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7556 0.2500 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1753 -0.5350 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 1.0184 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2359 -2.3375 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 -4.7949 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 -5.9950 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 -4.7492 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 -1.9473 0.8466 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 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 7 8 1 0 0 0 0 9 13 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 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 32 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 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 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC04387246 $$$$ ZINC04389487 -OEChem-08230709443D 35 37 0 0 0 0 0 0 0999 V2000 -1.3329 10.5203 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 9.7437 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8319 10.4106 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0190 9.6999 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0053 8.3162 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8049 7.6351 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 8.3472 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 7.6275 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 6.3292 0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0746 5.6453 0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2505 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1585 3.5724 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 2.1939 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 1.4799 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 2.1611 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 3.5396 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1363 -0.7705 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -2.3663 -0.0050 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -1.9965 -0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 -0.7133 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7892 5.8992 0.0552 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 10.7124 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4752 11.4678 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5581 9.9424 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 11.4904 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9612 10.2278 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9358 7.7681 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 8.1802 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 6.1416 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 4.1260 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 1.6677 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 1.6094 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 4.0677 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 -0.4623 0.0304 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 28 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 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 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 20 21 2 0 0 0 0 M END > ZINC04389487 $$$$ ZINC04390443 -OEChem-08230709443D 34 36 0 0 0 0 0 0 0999 V2000 -0.4757 12.5236 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 11.6537 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 10.3268 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2167 9.9207 0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 9.3778 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4396 7.9745 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6675 7.3284 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8019 8.0654 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 9.7005 0.0954 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 7.2850 0.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 5.9951 0.0465 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 5.3080 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 3.8447 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 3.1079 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2334 1.7450 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 1.7628 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 3.1677 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 3.9103 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 5.2691 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 5.9826 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 7.3388 0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 13.5601 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 12.3327 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 12.3417 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7171 6.2496 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8241 7.7167 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 3.6156 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 1.1774 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 1.2304 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 3.3940 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 5.8111 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 7.7366 -0.8526 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 4 2 0 0 0 0 3 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 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 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 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 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 1 0 0 0 0 22 34 1 0 0 0 0 M END > ZINC04390443 $$$$ ZINC04394878 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 -9.9009 -5.2082 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7435 -3.8411 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4584 -3.3274 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4701 -4.8143 0.0064 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.8007 -6.0041 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0221 -1.9270 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7530 -1.6410 0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3363 -0.3034 0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9874 0.0006 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9434 -0.8149 0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 -0.3521 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 1.0007 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1866 1.5991 0.0303 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 1.7566 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 1.7816 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 3.1675 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 3.8507 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 3.1532 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 5.2157 0.0314 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4046 5.8492 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 5.9647 -1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 4.6068 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 3.8704 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8893 -5.6436 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6015 -3.1852 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7449 -7.0827 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7545 -1.1333 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9941 0.4095 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 -1.0339 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 1.2545 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 3.6849 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 5.2610 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 6.8463 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 6.5376 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2324 6.4964 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 4.0442 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 4.7494 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 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 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 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 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 24 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 33 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC04394878 $$$$ ZINC04394997 -OEChem-08230709443D 36 39 0 0 0 0 0 0 0999 V2000 -9.5612 -8.1500 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2129 -7.8743 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8129 -6.5495 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3800 -5.6943 0.0302 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.4497 -7.1232 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4556 -5.9931 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2810 -4.7040 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9847 -4.1727 0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 -2.8012 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 -2.1098 0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 -0.7852 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8743 -0.1208 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0186 -1.4947 0.0284 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 -0.0297 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 1.3640 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 2.0646 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3866 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 -0.7116 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -0.6847 -0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 0.0533 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 1.3912 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 2.0982 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9090 -9.1725 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4849 -8.6720 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5290 -7.1614 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6012 -6.6537 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 -4.7660 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0722 0.9409 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3567 1.8953 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 3.1445 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 -1.7915 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 -0.5098 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 0.2347 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 1.2089 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 1.9779 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 26 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 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 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 29 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 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 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 32 1 0 0 0 0 20 21 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 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC04394997 $$$$ ZINC04412574 -OEChem-08230709443D 39 41 0 0 0 0 0 0 0999 V2000 2.3717 1.1264 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 1.9006 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2109 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 1.9307 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3199 3.3294 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 3.9963 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 3.2803 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 1.8809 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 1.2147 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9983 3.9988 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0159 5.2984 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2386 5.9824 0.0655 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2574 7.3670 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2916 8.1890 0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1251 9.5028 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8589 10.0187 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8887 8.5167 0.0819 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.3013 10.4063 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1216 11.7885 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2198 12.6243 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4969 12.0927 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6812 10.7217 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5905 9.8763 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 0.5028 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 1.8021 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 0.4932 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 3.8819 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 5.0762 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 1.3280 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 0.1348 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9262 3.4461 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0720 5.4860 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5343 11.0488 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1250 12.2045 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0818 13.6954 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3533 12.7506 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6805 10.3122 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7355 8.8061 0.0966 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 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 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 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 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 33 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 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 19 24 2 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 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC04412574 $$$$ ZINC04419234 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 -7.8163 11.4621 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4374 11.8260 -0.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5297 10.8155 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1730 11.1010 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2486 10.0795 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6781 8.7543 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0446 8.4715 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9613 9.5001 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 7.7375 -0.3093 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 6.5152 -0.2039 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 5.5110 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 5.6396 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 4.4411 -0.1912 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 3.4844 -0.0756 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 4.1341 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 3.4566 0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 2.1435 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 1.4275 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 2.1164 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3924 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 2.1013 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 1.4195 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 0.0345 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -0.6743 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 -0.8165 -0.0407 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 6.8372 -0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0764 10.8114 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9920 10.9367 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4322 12.3608 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 12.1253 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1939 10.3024 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3813 7.4487 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0171 9.2829 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 1.6182 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 0.3500 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 3.1813 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 1.9666 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7542 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -0.5579 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6343 7.6793 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 6.8291 -0.4136 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 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 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 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 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 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 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 26 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 27 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > ZINC04419234 $$$$ ZINC04426878 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 6.9558 -1.9633 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0700 -0.4621 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9696 0.1968 -2.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2832 0.1433 -0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 1.5010 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4449 2.2172 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4211 3.5987 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2152 4.2791 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0258 3.5831 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0365 2.1846 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7727 1.4351 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 2.0963 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 1.3503 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 2.0534 0.2531 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8319 1.3580 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 1.4010 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 2.0086 0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -0.0687 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 -0.8294 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -2.2046 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -2.8338 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -2.1081 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 -0.7104 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3888 0.0380 0.1776 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2007 6.1700 -0.0212 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9136 -2.2546 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3113 -2.3119 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5599 -2.4090 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3888 1.6948 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3477 4.1518 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 4.1169 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 0.3552 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 3.1762 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 -0.3454 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 -2.7985 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 -3.9127 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 -2.6120 0.1630 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 2 0 0 0 0 2 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 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 24 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 34 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 37 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC04426878 $$$$ ZINC04427329 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 5.5972 13.4326 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9502 12.0509 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9655 11.0457 -0.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5563 9.7523 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2051 9.4591 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 8.1461 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 7.1186 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 7.4131 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4900 8.7268 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0725 6.3191 -0.2108 N 0 3 0 0 0 0 0 0 0 0 0 0 8.2623 6.5793 -0.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7029 5.1586 -0.2271 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3018 5.7868 0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1428 5.4036 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4232 6.2296 -1.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 3.9896 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6289 3.4152 -1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 2.0263 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 1.2491 -1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 -0.0932 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 -0.7555 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 -0.0375 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 1.3261 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 2.6008 0.1625 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4446 4.3932 -1.8696 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8228 14.1994 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2814 13.5840 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1485 13.4988 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2661 11.8995 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 11.9847 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 10.2582 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 7.9181 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5416 8.9558 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8442 5.1400 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 1.7300 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 -0.6600 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2824 -1.8241 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 -0.5403 0.4552 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 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 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 33 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 25 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 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 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 M CHG 2 10 1 12 -1 M END > ZINC04427329 $$$$ ZINC04464465 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 7.5425 5.2487 2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4513 6.0038 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5084 7.3840 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4185 8.0777 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2774 7.3925 -1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2254 6.0125 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3150 5.3129 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2621 3.9128 -0.2596 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0670 3.2939 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 3.9327 -0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0520 1.8216 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 1.1080 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 1.7825 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4903 1.0958 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 1.8026 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 1.0991 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 1.7714 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 3.1365 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 3.8397 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 3.1842 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3548 1.1368 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4214 -0.0813 -0.2891 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4624 1.8855 -0.3831 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4181 3.1983 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9344 4.0842 -0.5183 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5871 5.0279 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1230 5.8554 3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9834 4.3165 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6185 7.9219 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4589 9.1570 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2082 7.9371 -2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1149 5.4779 -2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 0.0334 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 2.8479 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 0.0303 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 0.0336 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 1.2313 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 3.6563 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0481 4.9050 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 3.7343 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8395 3.0070 -0.6102 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 7 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 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 24 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 12 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 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 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 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 40 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 24 25 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC04464465 $$$$ ZINC04464559 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 3.7299 3.3453 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3906 4.0361 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 5.3919 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 6.0130 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9745 7.2293 0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 5.2966 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0784 3.9486 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 3.2638 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 1.8604 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 1.1503 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 1.8053 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 3.2100 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 3.5649 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 2.3907 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 1.3608 0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8370 2.2611 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4898 2.2926 1.1939 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 2.3355 2.4197 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5720 2.0949 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8716 1.9515 -2.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5606 1.7909 -3.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9453 1.7843 -3.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6457 1.9320 -2.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9664 2.0871 -1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8062 1.5897 -5.0914 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 4.9528 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 3.1783 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 3.9698 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 2.3879 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 5.9915 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 1.3393 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 0.0708 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3473 2.2797 3.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 1.9617 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 1.6750 -4.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7256 1.9255 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5136 2.2019 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 5.3224 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2733 4.9244 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6398 5.6153 0.6441 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 8 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 2 0 0 0 0 4 6 1 0 0 0 0 6 7 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 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 33 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > ZINC04464559 $$$$ ZINC04464772 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 1.9301 4.0187 2.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 3.3113 2.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 2.0715 1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 1.5494 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 0.2906 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 -0.4601 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 0.0600 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 1.3333 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 -0.7327 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 -0.1350 -0.0738 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 1.2508 -0.2784 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 1.8874 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6366 1.2583 -0.4586 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 3.3392 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6884 4.1501 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 5.5326 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4774 6.5324 -1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1197 7.8322 -1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 8.2334 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8038 7.2931 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1518 5.9695 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 4.4748 -0.7368 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2898 3.4811 -0.9318 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 -1.7002 -0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 4.1589 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6749 4.9910 2.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 3.4459 3.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0148 2.1302 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 -0.1089 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 1.7407 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 -1.8109 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5913 1.7521 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5207 6.2565 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 8.5724 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 9.2734 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7667 7.5919 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 -1.7178 -1.1342 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 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 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 23 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 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 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 20 36 1 0 0 0 0 21 22 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC04464772 $$$$ ZINC04465266 -OEChem-08230709443D 40 43 0 0 0 0 0 0 0999 V2000 -8.5418 3.6144 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3060 2.7727 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9875 3.2594 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1614 2.1483 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9403 1.0572 0.2088 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2620 1.4703 0.4064 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5014 -0.2721 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4636 -0.6146 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 -1.9237 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6355 -2.8967 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6742 -2.5579 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1077 -1.2489 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 -4.1778 -0.0850 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 2.1665 -0.1649 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5883 4.6192 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9305 5.0764 -0.8629 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7607 4.3239 -1.8968 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0217 4.7457 -2.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 3.9888 -4.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 2.6958 -4.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3808 2.2638 -5.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 3.1176 -6.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 4.4037 -6.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8524 4.8560 -4.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7399 6.0789 -4.2403 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 6.0746 -3.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4817 7.0033 -2.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9891 3.8245 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2577 3.0756 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2726 4.5519 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9935 0.1431 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2187 -2.1897 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1453 -3.3180 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9176 -0.9851 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8230 5.2804 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5066 2.0322 -3.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5813 1.2601 -6.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 2.7739 -7.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 5.0599 -6.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 6.8384 -4.5850 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 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 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 7 12 2 0 0 0 0 7 8 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 9 32 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 33 1 0 0 0 0 12 34 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 26 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 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 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 M END > ZINC04465266 $$$$ ZINC04467835 -OEChem-08230709443D 43 46 0 0 0 0 0 0 0999 V2000 8.0806 -2.9266 -4.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6336 -4.0979 -3.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2855 -4.3182 -3.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8669 -5.3933 -2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8184 -6.2571 -1.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1801 -6.0194 -2.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5775 -4.9472 -2.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2675 -4.6560 -3.1961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2108 -6.9365 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3865 -7.4004 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -7.2100 -0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3118 -5.9401 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 -5.5701 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 -4.3001 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7129 -3.3700 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -3.7378 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3384 -5.0092 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 -1.9978 1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -1.5477 1.8131 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 -0.2489 2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6357 0.0849 2.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 -1.0246 1.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0257 1.3685 2.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0433 2.2780 2.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7155 1.8841 2.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 0.6607 2.5475 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5428 -5.6106 -2.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2221 -2.0559 -3.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -3.1707 -4.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 -2.7058 -5.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5568 -3.6514 -3.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4302 -7.7467 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1226 -6.3747 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 -7.3513 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7136 -8.3983 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1891 -6.2887 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 -4.0143 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8340 -3.0177 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3653 -5.2946 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.6523 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3111 3.2864 3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 2.5963 3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1886 -5.1718 -1.5178 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 35 1 0 0 0 0 11 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 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 26 2 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 23 24 1 0 0 0 0 23 40 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 27 43 1 0 0 0 0 M END > ZINC04467835 $$$$ ZINC04468491 -OEChem-08230709443D 35 36 0 0 0 0 0 0 0999 V2000 7.2440 2.0856 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 1.7115 0.5295 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7139 -0.0464 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7325 -0.6745 0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5767 -0.0215 -0.6759 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5857 -0.6436 -1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6657 -2.1110 -1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5116 -2.8697 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5944 -4.2459 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8167 -4.8789 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9648 -4.1393 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8995 -2.7578 -1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0266 -2.0312 -1.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1615 -5.1879 -0.6181 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 -0.7629 1.2332 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -0.0943 1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9915 1.0592 2.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9822 1.7175 3.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 1.2294 3.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4016 0.0813 2.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 -0.5817 1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 1.5854 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 1.7342 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4109 3.1625 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3616 -0.0808 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5572 -2.3795 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8730 -5.9565 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9136 -4.6403 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5334 -1.8422 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7354 -1.7325 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 1.4405 2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2032 2.6143 3.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 1.7434 3.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 -0.2972 2.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 -1.4784 1.3210 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 2 0 0 0 0 3 15 1 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 12 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 14 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 1 0 0 0 0 13 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 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 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 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > ZINC04468491 $$$$ ZINC04469575 -OEChem-08230709443D 43 46 0 0 0 0 0 0 0999 V2000 3.1765 9.6255 -5.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 9.0534 -4.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7034 8.2734 -3.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 8.0648 -3.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 7.2718 -2.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 6.6815 -1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 6.8828 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 7.6902 -2.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 7.8976 -2.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0722 6.2555 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7039 6.0050 0.4376 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 6.4868 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 7.8618 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 8.3513 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 7.4841 1.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 6.1041 1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 5.6081 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 5.1795 2.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 5.5408 2.8726 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 4.4301 3.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 4.2163 3.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1966 2.9347 4.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3636 1.8559 3.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1156 2.0518 3.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 3.3349 3.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 3.8411 2.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 7.9722 2.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 7.0197 -2.2738 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 10.2228 -6.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 8.8294 -6.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 10.2605 -4.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 8.5228 -4.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 6.0638 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 7.2357 -3.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0701 6.0024 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 8.5422 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 9.4141 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 4.5463 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 5.0528 4.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1713 2.7683 4.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 0.8551 4.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 1.2067 3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 8.1898 3.2561 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 8 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 28 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 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 35 1 0 0 0 0 11 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 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 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 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC04469575 $$$$ ZINC04469906 -OEChem-08230709443D 42 44 0 0 0 0 0 0 0999 V2000 5.8928 3.6789 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7936 2.5738 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9802 2.7772 -0.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2800 1.3593 -0.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9603 1.0166 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7869 -0.2814 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1166 -0.7951 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0109 0.2732 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3576 0.0880 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8039 -1.1379 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9196 -2.1926 0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5799 -2.0276 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 -1.0287 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 -0.3988 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3928 0.9368 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2892 1.5127 1.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 0.8104 0.9747 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 1.4077 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0425 2.5548 1.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 0.6695 1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3702 -0.6460 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5648 -1.3320 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7383 -0.7150 1.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7165 0.5925 1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5268 1.2861 1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9071 -1.3903 1.1458 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5091 4.2385 -0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4577 4.3480 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0602 3.2494 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1764 1.6769 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0543 0.9034 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8516 -1.2776 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2820 -3.1477 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 -2.8509 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5166 -2.0817 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.9140 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 1.4782 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -0.1045 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4575 -1.1260 0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5875 -2.3505 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6334 1.0681 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5109 2.3042 2.0776 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 2 0 0 0 0 2 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 13 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 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 20 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC04469906 $$$$ ZINC04470292 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 1.2688 -4.8841 4.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 -4.0812 3.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 -4.6393 3.3137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 -4.0386 2.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -2.9366 1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 -2.3187 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 -2.7939 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 -3.9064 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -4.5339 1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9339 -5.6172 2.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3005 -4.4173 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4228 -5.6747 -0.0832 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3215 -6.4876 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1744 -6.1003 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 -6.9087 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -8.1219 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 -8.5190 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3393 -7.6955 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1994 -9.8013 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 -10.5558 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 -10.0955 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 -10.7820 0.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 -8.9213 -0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2719 -1.9432 -1.3343 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 -4.4584 5.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 -4.8453 5.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -5.9206 4.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 -3.0448 4.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 -4.1201 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -2.5577 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 -1.4604 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 -5.4000 3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1452 -3.7510 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1639 -5.1597 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1831 -6.6004 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2197 -7.9959 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0629 -10.1358 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0298 -11.5051 1.7315 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 2 28 1 0 0 0 0 2 29 1 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 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 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 9 10 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 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 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 23 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 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > ZINC04470292 $$$$ ZINC04474704 -OEChem-08230709443D 44 46 0 0 0 0 0 0 0999 V2000 8.4493 7.5227 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 8.2210 -0.2829 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1641 9.6218 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9855 7.5593 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8293 8.1932 -0.2264 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 7.5559 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 6.2832 0.3761 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 5.6508 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9957 6.2885 0.3332 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 4.3301 0.9559 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 3.6971 1.3123 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 2.4869 1.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 1.7878 2.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1976 2.4578 1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 1.7978 2.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 0.4752 2.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 -0.1946 2.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4302 0.4528 2.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 8.2145 -0.1854 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2761 7.5132 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 6.1908 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 5.4991 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 6.1266 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 7.4467 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 8.1405 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 5.4496 0.2583 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4946 6.6629 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2722 8.2013 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5291 7.1844 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1812 10.2702 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0412 9.8201 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2616 9.8172 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6965 3.8408 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6251 1.9917 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 3.4902 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 2.3132 2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 -0.0367 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -1.2269 3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3686 -0.0713 2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 9.1631 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 5.7023 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 4.4694 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 7.9341 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2099 9.1700 0.7722 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 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 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 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 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 33 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 34 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 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 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 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 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC04474704 $$$$ ZINC04475647 -OEChem-08230709443D 40 42 0 0 0 0 0 0 0999 V2000 -5.2397 -5.7756 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0739 -4.8259 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2999 -3.4635 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2362 -2.5891 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 -3.0813 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 -4.4555 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 -5.3201 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 -2.1467 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 -2.6254 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 -1.1000 0.2759 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.0089 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9916 -0.8403 0.3504 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 1.3905 0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 2.1072 0.0882 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 3.3934 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4575 4.1467 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 4.1166 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 4.1829 1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 4.8612 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5291 5.4774 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7918 5.4188 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5813 4.7464 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 4.6931 -2.3796 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5567 -6.0698 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9396 -6.6606 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0659 -5.2831 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3107 -3.0833 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 -1.5256 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 -4.8426 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 -6.3848 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 -3.6438 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 1.8619 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 4.1874 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 5.1599 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2703 3.6377 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5108 3.7035 2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6508 4.9122 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4702 6.0071 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 5.9017 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 3.8976 -2.9072 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 31 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 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 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 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 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 21 39 1 0 0 0 0 22 23 1 0 0 0 0 23 40 1 0 0 0 0 M END > ZINC04475647 $$$$ ZINC04475652 -OEChem-08230709443D 37 39 0 0 0 0 0 0 0999 V2000 -0.1938 5.3853 -2.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 3.9601 -2.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 3.2246 -2.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 1.9192 -2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 1.3419 -1.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2122 2.0858 -1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2537 3.3922 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -0.0605 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 -0.6303 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 -2.2649 0.0032 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 -2.0231 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 -0.7742 -1.0855 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 -2.9105 -0.7170 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 -4.2071 -0.2058 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 -5.0000 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4966 -4.4413 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5948 -5.2773 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8680 -4.7497 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0612 -3.3912 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 -2.5572 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6959 -3.0749 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3186 -2.8765 -0.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 5.4027 -3.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 5.9542 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 5.8297 -2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 3.6730 -2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9848 1.3460 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0835 1.6420 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 3.9708 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 -0.2095 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 -2.6345 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9870 -6.0688 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4458 -6.3346 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7171 -5.3945 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1282 -1.5013 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8505 -2.4257 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7479 -2.8739 0.6810 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 27 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 28 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 30 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 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 3 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 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 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 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > ZINC04475652 $$$$ ZINC04482125 -OEChem-08230709443D 35 37 0 0 0 0 0 0 0999 V2000 -3.6277 14.4803 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5556 12.9215 0.1065 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 11.6808 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 10.3250 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5633 9.4384 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 10.5182 0.0660 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 12.0109 0.0803 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 8.0585 0.0663 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 7.3501 0.0519 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 6.0497 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 5.3066 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 3.8449 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 3.1072 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 1.7451 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 1.7623 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 3.1676 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 3.9104 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 5.2697 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 5.9807 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 7.3385 0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0057 9.8759 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 9.5196 0.0871 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 14.5257 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 14.5336 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3249 15.3181 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 7.5790 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 5.5158 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2391 3.6144 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 1.1771 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 1.2297 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 3.3952 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 5.8134 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 7.7273 0.9143 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 7 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 22 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 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 20 2 0 0 0 0 11 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 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 21 35 1 0 0 0 0 22 23 3 0 0 0 0 M END > ZINC04482125 $$$$ ZINC04483959 -OEChem-08230709443D 39 42 0 0 0 0 0 0 0999 V2000 -3.1931 5.3979 -1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 4.7668 -0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 5.3302 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 6.4651 -2.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 7.0467 -2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 6.5033 -1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 5.3569 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 4.7686 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2962 3.6593 0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 2.8545 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 1.5563 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.9628 0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 3.4997 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 4.7581 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 2.8183 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0098 1.6181 1.0975 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1647 1.1593 1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 1.9387 1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 3.3889 0.6338 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2483 -0.1880 2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4713 -0.6716 2.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5423 -1.9239 3.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4045 -2.7029 3.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1889 -2.2299 2.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 -0.9771 2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2544 6.4233 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1262 5.4025 -2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0836 4.8494 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 6.8996 -2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 7.9317 -2.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 6.9602 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7517 5.2884 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3031 1.7322 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3610 -0.0659 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 -2.2981 3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4656 -3.6841 3.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 -2.8423 2.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1557 -0.6091 1.9099 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 7 2 0 0 0 0 6 31 1 0 0 0 0 7 14 1 0 0 0 0 7 8 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 13 1 0 0 0 0 11 12 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 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 34 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 35 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 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC04483959 $$$$ ZINC04492166 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 4.3157 14.6457 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 13.8080 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1489 12.4164 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 11.5552 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 12.0429 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1842 10.2187 0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 13.0403 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 9.6652 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 10.3942 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 11.7200 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 13.0190 0.0455 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 14.4122 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5136 15.7905 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 16.6136 0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 16.2396 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 8.1638 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 7.7081 0.0317 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 5.9462 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 5.2644 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 3.9064 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 3.1672 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 1.7621 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 1.7455 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 3.1053 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 3.8485 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 5.2525 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 14.8459 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1084 14.1088 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 15.5883 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2364 16.3375 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 17.1981 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 15.4990 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 7.7529 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 7.7626 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2249 5.8261 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2962 3.3952 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 1.2291 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 1.1770 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 3.6111 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 5.7847 0.0417 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 12 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 8 16 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 11 12 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 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 27 2 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 37 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 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 26 27 1 0 0 0 0 27 42 1 0 0 0 0 M END > ZINC04492166 $$$$ ZINC04501452 -OEChem-08230709443D 33 35 0 0 0 0 0 0 0999 V2000 -4.6904 4.9160 1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5983 5.5755 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 4.9249 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3031 3.5664 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4151 2.8979 1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6115 3.5997 1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2958 1.5351 1.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 0.9112 1.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 1.6293 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1601 2.9034 0.8835 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 0.9826 0.9681 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 1.6816 0.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 1.0522 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 -0.4215 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 -1.1425 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 -2.5221 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3956 -3.1948 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5677 -2.4918 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5549 -1.1069 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 -0.4156 0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3939 -3.4979 -0.4188 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.6116 5.4551 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 6.6192 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 5.4506 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4651 3.0991 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1260 0.9983 2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 -0.1332 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 0.0452 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2137 1.6084 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 -0.6212 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 -4.2747 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4950 -3.0233 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8524 -0.1566 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 3 2 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 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 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 8 9 2 0 0 0 0 8 27 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 28 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 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 30 1 0 0 0 0 16 17 1 0 0 0 0 16 21 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 1 0 0 0 0 20 33 1 0 0 0 0 M END > ZINC04501452 $$$$ ZINC04508906 -OEChem-08230709443D 42 45 0 0 0 0 0 0 0999 V2000 2.2971 5.2586 -5.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 6.0723 -5.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 5.7642 -4.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0838 6.5338 -4.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 6.1887 -3.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8493 5.1438 -2.6048 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7325 4.4362 -2.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 4.7334 -3.5564 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 3.3541 -1.8365 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 3.0867 -0.8376 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 2.1351 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 1.4539 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 2.1920 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 3.5896 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 4.2721 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 3.6204 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 2.2725 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 1.5049 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.1185 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 -0.6197 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 0.0532 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0776 -0.7204 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 -2.0692 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2644 -2.7122 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4234 -2.0228 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 7.5901 -5.1434 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8028 5.2928 -4.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 4.2275 -5.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 5.6500 -6.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 6.8266 -5.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 6.7616 -3.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 2.7816 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0648 1.8478 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 4.1183 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 5.3457 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4686 4.2018 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6308 1.7914 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5122 -0.3831 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 -0.2463 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8687 -2.6567 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 -3.7856 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3689 -2.5446 -0.1982 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 8 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 31 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 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 21 2 0 0 0 0 12 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 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 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 38 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 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 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC04508906 $$$$