ZINC00035571 -OEChem-08230709453D 42 44 0 0 0 0 0 0 0999 V2000 -7.2276 5.0153 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3769 6.2871 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 5.9339 0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0969 6.9530 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5379 8.2679 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 9.3040 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 9.0402 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 7.7400 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 6.6818 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2408 5.2876 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 4.3694 0.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 5.0313 0.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 3.7188 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 3.2626 0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 1.9626 0.0028 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 -1.4045 2.1982 0.0193 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 1.4736 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 0.1048 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -0.3444 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 0.5609 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 1.9205 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 2.3812 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4643 0.0641 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0109 4.4313 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9942 4.4240 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2837 5.2847 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5937 6.8711 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6103 6.8784 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5965 8.4817 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9738 10.3262 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5592 9.8574 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 7.5390 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2818 5.7638 0.0326 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 1.8752 -0.6029 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2007 -1.4047 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6072 2.6228 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 3.4429 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8173 -0.0613 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5089 -0.8931 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 0.7874 -0.5752 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 33 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 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 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 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 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > ZINC00035571 $$$$ ZINC00044766 -OEChem-08230709453D 44 46 0 1 0 0 0 0 0999 V2000 -7.3483 -2.9275 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0117 -2.1837 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9353 -1.2210 0.3903 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8014 -0.5592 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9229 -2.0199 1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6749 -0.4008 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7535 0.9770 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6003 1.7315 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 1.1051 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 -0.2792 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4424 -1.0276 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8666 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 3.0760 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 3.5408 1.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 3.8480 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 5.4169 1.4778 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5579 6.0932 1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5621 5.5070 0.7226 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6508 6.3206 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9651 6.2158 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8580 7.2354 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4580 8.3637 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 8.4802 1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 7.4641 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 7.2847 1.8141 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4289 -3.4902 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1656 -2.2089 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4027 -3.6134 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9311 -1.6210 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1944 -2.9023 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0569 -2.6816 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8685 -1.3340 2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8345 -2.6131 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 1.4636 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6623 2.8076 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 -0.7696 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3843 -2.1039 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 1.5242 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 3.2643 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 4.0453 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2809 5.3390 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8755 7.1555 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 9.1570 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 9.3619 2.2885 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 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 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 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 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 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 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 17 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 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC00044766 $$$$ ZINC00090358 -OEChem-08230709453D 44 47 0 1 0 0 0 0 0999 V2000 1.1917 -0.6615 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 0.0378 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3878 1.4004 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 2.1100 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 1.3964 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 -0.0018 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 2.1352 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 3.4574 -0.2228 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 4.0880 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 3.4501 0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 5.4715 0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 6.1682 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3647 5.6646 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 6.3573 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6143 7.5459 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 8.0488 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2817 7.3637 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1727 7.8547 1.4321 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 1.4942 -0.5057 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6277 2.2762 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8066 1.3294 -0.9298 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9188 0.6600 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0999 2.1426 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6024 1.7152 -2.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8843 0.3566 -2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5904 0.5662 -2.1286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 -1.7410 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 -0.5074 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 1.9298 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 -0.5551 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 5.9583 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 4.7342 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 5.9677 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 8.0824 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 8.9772 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 0.5254 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8160 2.8785 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 2.9303 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8345 1.8865 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8854 3.2112 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6849 1.5873 -2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2958 2.4345 -3.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4224 -0.4417 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7797 0.1318 -3.7953 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 19 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 12 1 0 0 0 0 11 31 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 19 20 1 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 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 21 23 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 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC00090358 $$$$ ZINC00100297 -OEChem-08230709453D 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 $$$$ ZINC00142405 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 -8.5634 12.2986 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0876 11.9938 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6474 10.7035 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2888 10.4236 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 11.4397 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8204 12.7290 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1754 13.0054 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6583 14.4118 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0781 14.9281 1.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2007 15.3150 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8533 9.1554 -0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4408 8.9407 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1488 7.4858 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 6.7094 -0.7549 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 7.0477 -0.5867 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 5.7102 -0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4448 5.1015 -0.8893 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 3.7784 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 3.0057 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 1.6612 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 1.0119 -1.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 1.7374 -1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 3.0836 -1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7531 4.3745 -1.1362 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.9475 12.2773 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7265 13.2873 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0836 11.5519 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3604 9.9135 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 11.2234 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 13.5211 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7469 14.4177 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 14.9221 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4274 15.9453 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4041 14.2846 2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6140 14.9472 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5500 16.3322 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1121 15.3090 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 9.2187 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9662 9.5512 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 7.6688 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8109 3.4803 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 1.0941 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 -0.0486 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5498 1.2474 -1.7306 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 11 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 10 1 0 0 0 0 8 31 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 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 40 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 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC00142405 $$$$ ZINC00142762 -OEChem-08230709453D 42 44 0 0 0 0 0 0 0999 V2000 0.4457 0.8055 16.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 1.1006 14.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1813 0.1462 13.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 0.4109 12.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 1.6426 12.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9515 2.6024 13.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 2.3249 14.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 1.9332 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3247 2.6956 10.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3424 2.7114 8.6615 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 1.7025 8.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 1.4561 9.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 1.2920 7.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 1.6561 6.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 2.3438 6.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 1.2191 4.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 0.4291 4.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 0.0231 3.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 0.3965 2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 1.1821 2.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 1.5993 3.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 1.5467 1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 3.3473 11.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 1.1148 16.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 1.3523 16.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.2640 16.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 -0.8080 13.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 -0.3348 11.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 3.5600 12.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 3.0665 15.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 0.7433 7.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 0.1364 5.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 -0.5879 3.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 0.0759 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6314 2.2140 3.5293 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 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 -2.9146 4.3513 11.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2641 3.4066 10.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3114 2.7554 12.3408 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 24 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 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 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 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > ZINC00142762 $$$$ ZINC00179370 -OEChem-08230709453D 41 44 0 0 0 0 0 0 0999 V2000 2.1956 -2.9221 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 -1.9224 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 -0.7600 0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 0.0469 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 1.3217 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 1.9947 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 1.4588 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 0.2064 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1305 -0.4743 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5608 -2.0426 1.2225 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6033 2.1734 0.0498 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7772 1.5177 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 0.3019 -0.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0399 2.2753 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0143 3.6606 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2169 4.3749 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2277 5.7819 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4116 6.4468 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6179 5.7548 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6471 4.3942 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4450 3.6706 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4443 2.2660 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2662 1.5844 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2736 0.2271 -0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5466 -0.4143 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 -2.7216 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7799 -3.9291 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8803 -2.8386 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7721 1.7669 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3288 2.9674 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1901 -0.2250 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 3.1405 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0742 4.1864 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3008 6.3313 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4167 7.5268 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5436 6.3069 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5898 3.8725 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3766 1.7258 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1686 -0.1222 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0322 -0.1142 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4101 -1.4957 -0.3367 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 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 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 31 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 23 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 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 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 > ZINC00179370 $$$$ ZINC00180477 -OEChem-08230709453D 40 43 0 0 0 0 0 0 0999 V2000 1.4091 7.5809 -3.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 8.3001 -2.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 7.6420 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4143 6.2578 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 5.5381 -2.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 6.2016 -3.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 5.6080 0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0343 4.2496 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 3.5925 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 2.2140 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 1.4805 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 2.1432 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 3.5219 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 -0.0022 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 -0.7264 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 -2.3922 0.0229 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 -1.9554 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2518 -0.6368 0.0928 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 -2.7839 0.1449 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 -4.1227 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 -4.6044 0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 -5.0213 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8087 -5.8385 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 -6.5320 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 8.0974 -4.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0861 9.3774 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 8.2042 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 4.4605 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 5.6422 -4.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 4.1613 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 1.7033 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 1.5776 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 4.0359 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 -0.3864 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -2.3987 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 -4.6498 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -5.7262 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8608 -6.0050 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 -7.1545 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -6.8760 0.1358 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 8 13 2 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 14 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 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 21 2 0 0 0 0 20 22 1 0 0 0 0 22 24 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 23 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 M END > ZINC00180477 $$$$ ZINC00189359 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 4.8063 5.6927 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 4.2278 -0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1046 3.5127 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 3.5163 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4174 4.1975 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 3.4963 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2507 2.0982 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 1.4171 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6522 2.1242 -0.0204 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 -1.0774 1.9371 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 -1.1878 -0.7128 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3754 -2.0141 0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 -2.5688 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9523 -4.0017 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9513 -4.9798 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 -6.2986 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6376 -6.6821 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6339 -5.7538 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3101 -4.3850 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3264 -3.4082 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 -2.0885 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 -1.6738 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8648 -0.0945 0.0368 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8103 6.0505 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6867 6.0709 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 6.0466 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4127 3.3409 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8607 4.1093 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 2.5558 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 5.2774 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 4.0252 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 0.3372 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 1.5988 -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 -0.9103 -4.6923 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 -7.0542 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8896 -7.7323 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6674 -6.0670 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3639 -3.7082 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7870 -1.3489 0.0533 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 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 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 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 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 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 > ZINC00189359 $$$$ ZINC00193685 -OEChem-08230709453D 42 44 0 0 0 0 0 0 0999 V2000 2.5073 -0.0643 -1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 0.7506 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 1.7421 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 1.5048 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 2.7161 -0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 0.8333 -0.1729 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 1.5290 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 1.0639 -0.0863 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 1.8794 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 3.2290 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4795 3.2909 0.0058 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8533 1.3333 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9451 2.1959 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2263 1.6854 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4289 0.3134 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3433 -0.5485 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0599 -0.0438 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6923 -0.1869 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0819 -0.9059 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2454 -1.0090 2.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6465 -1.7353 3.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8754 -2.3691 3.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7083 -2.2730 2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3147 -1.5429 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4199 0.6069 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 -0.6098 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -0.7707 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 0.0794 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6144 2.3227 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5803 1.1966 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 2.4133 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.1354 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9823 4.0348 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7881 3.2631 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0728 2.3534 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5040 -1.6154 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2158 -0.7148 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2835 -0.5178 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9977 -1.8122 4.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1851 -2.9405 4.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6677 -2.7690 2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9656 -1.4681 0.2774 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 6 32 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 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 33 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 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 18 1 0 0 0 0 16 17 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 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 > ZINC00193685 $$$$ ZINC00246742 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 7.6111 4.6236 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2126 4.9239 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2640 6.0401 0.3411 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7547 7.4162 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 7.8071 1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 5.7917 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 6.8498 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 6.6047 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 5.3001 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 4.2416 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 4.4871 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7923 5.0516 0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 3.9811 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 3.5183 -0.8378 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 2.4710 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 1.8595 -2.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 2.8630 -1.7864 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 1.9709 -1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 0.8724 -2.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1754 0.4373 -2.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1358 1.0482 -1.9606 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8965 2.0904 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6184 2.5880 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7233 4.3579 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0771 5.5057 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3169 3.7931 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1004 5.1895 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7466 4.0418 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7382 7.4887 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0632 8.0893 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2222 8.8310 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8736 7.7347 2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5487 7.1341 2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 7.8643 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 7.4276 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 3.2268 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1231 3.6642 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 5.6287 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 1.0078 -2.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 0.3705 -3.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 -0.4121 -3.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7129 2.5600 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4298 3.4411 -0.4101 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 6 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 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 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 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 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 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 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 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 21 1 0 0 0 0 20 41 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 43 1 0 0 0 0 M END > ZINC00246742 $$$$ ZINC00260296 -OEChem-08230709453D 42 44 0 0 0 0 0 0 0999 V2000 15.8713 1.2032 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5357 0.4672 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5288 1.1839 -0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2744 0.6607 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2496 1.3072 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9755 0.7788 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7176 -0.4057 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7477 -1.0494 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0207 -0.5187 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3486 -0.9767 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1662 -2.3314 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3807 -2.4255 -0.0654 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0647 -0.6662 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2916 -0.1786 -0.0694 N 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 9.1876 -3.4394 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1528 1.2714 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7733 2.2060 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6393 0.6565 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2542 0.3989 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6337 -0.5357 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4501 2.2247 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1785 1.2825 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5500 -1.9647 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8200 -1.0190 1.1017 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 9.4437 -3.7120 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7746 -4.3070 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0832 -3.1005 -0.6257 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 10 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 33 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 24 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 34 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 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 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > ZINC00260296 $$$$ ZINC00306647 -OEChem-08230709453D 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 $$$$ ZINC00321900 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 -2.1515 -4.8468 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 -4.3365 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 -2.8907 -0.4898 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4727 -2.3724 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6111 -2.1850 -2.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0938 -2.0136 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 -0.6932 -0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 -0.0040 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 -0.6769 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6126 -2.3698 0.1511 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 1.4789 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2152 2.1591 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 3.5377 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 4.2494 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 3.5737 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 2.1951 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0746 5.6475 0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 6.3385 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 5.7490 -1.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 7.8005 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9908 8.6187 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6086 9.9323 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 9.8593 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 8.5735 0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4698 -4.3472 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -4.6342 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9791 -5.9225 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 -4.8361 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -4.5491 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2259 -3.0788 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6143 -1.4139 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6046 -1.7994 -2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.4787 -2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 -3.1435 -2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1533 -0.2922 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 1.6065 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1682 4.0650 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 4.1288 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 1.6704 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8407 6.1200 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 8.3142 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 10.8321 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 10.6997 0.4990 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 6 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 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 35 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 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 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 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 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 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 M END > ZINC00321900 $$$$ ZINC00350564 -OEChem-08230709453D 42 44 0 0 0 0 0 0 0999 V2000 -2.4239 1.4039 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 2.2675 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.4828 0.0737 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 2.1034 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 3.4421 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 4.0776 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 3.3701 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5728 2.0202 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 1.3963 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9559 4.0408 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0976 3.3185 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4993 3.7764 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7907 4.9617 0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4113 2.8361 0.2118 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1097 1.5475 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 1.5461 -0.0086 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9558 0.4734 0.2836 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3223 0.6771 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7622 1.8254 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1126 2.0236 1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0269 1.0805 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5924 -0.0635 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2426 -0.2706 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5922 -1.0886 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3010 2.0024 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 0.5616 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 1.0325 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 3.1098 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0783 2.6389 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3592 3.9854 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 5.1188 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 1.4700 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 0.3554 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0068 5.1090 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6064 -0.4281 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0488 2.5621 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4552 2.9159 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0825 1.2378 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9036 -1.1667 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7634 -1.8183 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2050 -1.5954 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5313 -0.5935 -0.4406 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 10 1 0 0 0 0 8 9 1 0 0 0 0 8 32 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 16 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 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 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > ZINC00350564 $$$$ ZINC00375339 -OEChem-08230709453D 42 44 0 0 0 0 0 0 0999 V2000 1.1601 -6.2822 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -4.7628 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -4.1315 -0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7745 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1745 -2.0979 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 -0.7211 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 1.2206 -0.6882 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -2.0651 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.4713 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 2.0649 0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 2.1610 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1211 3.5493 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 4.3984 0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9303 5.7076 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6509 6.1892 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2782 4.6614 0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 7.6137 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0818 6.6423 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 7.8508 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 8.7188 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2319 8.3865 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 7.1864 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 6.3130 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6156 -6.5874 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5986 -6.5779 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -6.7638 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8844 -4.4576 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9014 -4.4671 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 -2.6527 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1412 -0.1961 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 -0.1377 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 -2.5945 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 1.6875 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 7.9621 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 7.6644 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 8.2450 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 8.1091 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0056 9.6575 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0707 9.0668 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2311 6.9323 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 5.3763 1.2192 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 10 1 0 0 0 0 8 9 1 0 0 0 0 8 32 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 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 19 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 35 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 42 1 0 0 0 0 M END > ZINC00375339 $$$$ ZINC00387113 -OEChem-08230709453D 42 44 0 0 0 0 0 0 0999 V2000 2.4648 -6.8608 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8685 -6.2522 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 -4.8302 0.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9350 -4.1326 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1479 -4.7996 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3312 -4.0884 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3176 -2.7064 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1222 -2.0279 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -2.7347 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6334 -2.0143 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 -2.6333 0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 -0.6699 -0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 0.0201 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 1.2656 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 1.9505 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 1.4016 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0776 0.1531 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2867 -0.5380 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 -0.4382 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2943 0.2631 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3274 -0.9266 -2.1937 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 -2.1935 -2.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0938 -1.6628 -1.7662 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 -3.5586 -2.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 -6.4730 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 -6.5976 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 -7.9455 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 -6.6400 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -6.5154 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -5.8768 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -4.6125 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2485 -2.1588 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1165 -0.9509 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4551 -0.1809 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 1.6991 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 2.9178 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 1.9379 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3538 -1.5058 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5293 1.2595 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6351 -4.2669 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0345 -3.5127 -3.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 -3.8834 -3.3573 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 33 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 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 19 1 0 0 0 0 18 38 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 39 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 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > ZINC00387113 $$$$ ZINC00387115 -OEChem-08230709453D 42 44 0 1 0 0 0 0 0999 V2000 -8.7884 4.7734 5.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2943 4.5768 6.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5361 3.9771 5.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2257 3.8833 5.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6777 4.4437 6.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1419 5.0932 7.1928 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3771 3.1979 4.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9570 2.6345 3.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1661 1.9975 2.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 1.9167 2.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 2.4726 3.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9984 3.1159 4.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 1.2694 1.4485 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 1.7370 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 2.6651 1.8143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0627 1.1068 0.0807 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1494 0.0355 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 1.3421 -1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3654 1.6939 0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 0.9457 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 -0.2840 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 -1.0402 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 -0.5773 -1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 0.6453 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 1.4077 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0919 5.3209 6.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0713 5.3394 5.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2825 3.8019 5.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 4.4827 6.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0248 2.6971 2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 1.5609 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 2.4043 3.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5469 3.5516 5.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3255 0.4842 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6149 0.8942 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 2.4134 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 0.8862 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -0.6478 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9044 -1.9958 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 -1.1719 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7190 1.0043 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 2.3624 0.0452 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 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 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 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 18 35 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 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 > ZINC00387115 $$$$ ZINC00411383 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 9.9790 -3.6877 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7164 -2.3600 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2029 -2.4540 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4676 -1.2375 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2385 -2.0654 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5720 -1.9350 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2164 -1.6647 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5275 -1.5239 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1931 -1.6590 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5495 -1.9250 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0497 -1.2292 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7918 0.5623 -0.0306 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 0.6178 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -0.4153 -0.0118 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 -0.0157 1.3067 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 1.7282 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 2.1650 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 3.5551 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 4.3524 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 3.7750 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 2.3929 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 1.5884 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 4.5644 0.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4438 -4.4874 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0479 -3.9008 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6324 -3.6208 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0158 -1.5081 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2718 -2.6671 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6677 -3.2537 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1210 -1.1705 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5365 -1.4506 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2805 -0.2916 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1103 -2.0447 2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6956 -1.5632 2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 -1.5534 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0703 -2.0265 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6011 -1.6663 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 -1.6579 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 4.0049 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1086 5.4276 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 1.9479 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 0.5137 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8937 4.7882 0.9372 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 11 39 1 0 0 0 0 12 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 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 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 24 1 0 0 0 0 22 23 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 M END > ZINC00411383 $$$$ ZINC00411884 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 12.7728 8.1107 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4182 6.8071 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9383 6.8594 1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0630 5.6292 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9214 6.6321 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2237 6.5576 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8507 6.3970 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1757 6.3100 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8728 6.3892 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2463 6.5455 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6789 6.1348 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2779 4.3698 -0.0336 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 4.4558 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 5.5506 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 5.2386 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 3.9334 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 3.4102 -0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 3.1746 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 1.7789 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 -1.2222 1.7488 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 3.1306 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 3.8516 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 5.2095 0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3134 8.9499 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8554 8.2373 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4023 8.0735 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6856 5.9307 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0208 6.9860 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4789 7.6986 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6924 5.5920 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1455 5.7558 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8103 4.7005 -0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7511 6.6253 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3056 6.3392 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3449 6.3256 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7915 6.6033 2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2499 6.6080 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2668 6.5980 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 1.2503 -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 -2.1471 1.1911 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 3.6489 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 5.6075 -0.8511 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 11 39 1 0 0 0 0 12 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 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 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 44 1 0 0 0 0 M END > ZINC00411884 $$$$ ZINC00412624 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 -11.5267 4.4116 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9200 4.1871 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0228 2.7055 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6812 5.0227 1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4713 4.6022 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1255 5.9128 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3433 5.7858 0.1011 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2404 4.0524 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5109 3.6989 0.0976 N 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 -4.8826 3.8031 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7658 5.0103 0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6562 2.9274 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 3.7471 0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 3.1096 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 1.7440 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 1.1637 1.7618 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 3.1670 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 3.8519 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1002 5.2560 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 5.9397 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 5.2668 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 3.9067 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9844 3.8163 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5745 4.1113 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4534 5.4671 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5906 2.5456 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0706 2.4053 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4806 2.1103 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6079 6.0781 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7290 4.7224 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2490 4.8627 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7537 6.7913 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2027 2.2792 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6676 2.3023 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 2.2939 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 1.1754 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 2.1024 1.2278 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0385 5.7907 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0649 7.0197 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 5.8329 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 3.3985 -0.0122 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 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 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 13 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 20 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 2 0 0 0 0 18 40 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 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 44 1 0 0 0 0 M END > ZINC00412624 $$$$ ZINC00412641 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 4.6142 15.6206 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5225 15.0002 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8829 14.4188 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 16.0755 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 13.9025 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 14.1955 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 12.5529 0.0512 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 11.6674 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 12.6348 0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 10.2919 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 9.4572 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9717 9.9063 0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 7.9659 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 7.3008 0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 5.9421 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 5.2677 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 3.9088 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 3.1673 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 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 1.7456 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 3.1054 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 3.8486 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1117 5.2530 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 14.8545 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3610 16.4145 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 16.0348 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8175 13.9768 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6297 15.2127 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1706 13.6527 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 16.4897 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 16.8694 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 15.6335 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 15.1563 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0574 9.9327 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 7.6758 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 7.6847 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 5.8342 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2955 3.4012 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 1.2294 -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 -2.1530 1.1770 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 3.6110 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 5.7849 0.0412 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 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 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 13 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 24 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 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 44 1 0 0 0 0 M END > ZINC00412641 $$$$ ZINC00429027 -OEChem-08230709453D 41 44 0 0 0 0 0 0 0999 V2000 -3.6390 2.7241 15.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 2.0780 14.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 1.3021 15.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 0.7058 14.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6829 0.8734 13.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 0.2729 12.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 0.4846 11.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 0.0424 9.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 0.5884 8.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.3134 9.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 1.2843 10.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 1.8340 11.4236 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 1.6622 12.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 2.2617 13.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 0.4115 7.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 -0.2641 7.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 0.9976 6.5038 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4906 0.7409 5.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 1.7349 4.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7084 1.4822 2.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1981 0.2415 2.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 -0.7572 3.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 -0.5078 4.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9599 -2.3396 3.0405 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 -2.1873 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 3.7138 16.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 2.8163 15.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7939 2.1095 16.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 1.1732 16.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1245 0.1076 15.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 -0.3332 12.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 -0.5887 9.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 2.8665 13.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 1.5976 6.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 2.7059 4.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6012 2.2562 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4734 0.0472 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 -1.2830 5.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9992 -1.3932 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 -1.9476 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 -3.1295 0.8786 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 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 11 1 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 15 1 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 1 0 0 0 0 14 33 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 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 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 > ZINC00429027 $$$$ ZINC00432083 -OEChem-08230709453D 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 $$$$ ZINC00505734 -OEChem-08230709453D 44 46 0 1 0 0 0 0 0999 V2000 3.3662 0.3491 -7.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 0.6362 -6.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 0.1017 -6.1633 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7910 0.5253 -6.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4223 -1.4232 -6.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 0.4917 -4.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2945 1.2737 -4.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 1.6325 -3.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 1.2076 -2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 0.4278 -2.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 0.0673 -3.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 1.5592 -1.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 -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 -1.7144 2.2561 1.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 1.2460 2.4658 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 1.6927 3.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5818 1.4825 4.8641 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 1.9850 5.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0893 1.8351 7.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 2.4165 8.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 3.1680 7.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2742 3.3354 6.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4346 2.7571 5.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 2.7086 3.7367 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3836 0.7299 -7.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 -0.7265 -7.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 0.8394 -8.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8394 1.7118 -6.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 0.1459 -5.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 -1.8467 -5.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -1.8039 -6.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 -1.7052 -7.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 1.6040 -5.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7036 2.2437 -3.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 0.0995 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3537 -0.5429 -3.7176 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 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 0.6986 2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 1.2564 7.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 2.2866 9.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6798 3.6179 8.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 3.9172 6.1006 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 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 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 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 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 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 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 40 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 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC00505734 $$$$ ZINC00505735 -OEChem-08230709453D 44 46 0 1 0 0 0 0 0999 V2000 1.8785 -1.8165 -7.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4223 -1.4232 -6.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 0.1017 -6.1633 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7910 0.5253 -6.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 0.6362 -6.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 0.4917 -4.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2945 1.2737 -4.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 1.6325 -3.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 1.2076 -2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 0.4278 -2.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 0.0665 -3.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 1.5592 -1.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 -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 -1.7144 2.2561 1.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 1.2460 2.4658 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 1.6927 3.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5818 1.4825 4.8641 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 1.9850 5.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0893 1.8351 7.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 2.4165 8.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 3.1680 7.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2742 3.3354 6.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4346 2.7571 5.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 2.7086 3.7367 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 -1.4287 -7.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 -2.9029 -7.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 -1.3981 -8.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 -1.8415 -5.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 -1.8110 -6.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 0.2127 -5.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 0.3542 -7.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8275 1.7226 -6.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 1.6046 -5.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 2.2431 -3.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 0.0995 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3528 -0.5442 -3.7176 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 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 0.6986 2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 1.2564 7.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 2.2866 9.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6798 3.6179 8.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 3.9172 6.1006 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 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 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 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 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 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 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 40 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 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC00505735 $$$$ ZINC00554629 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 7.8956 -6.3890 -1.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5737 -6.1605 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6965 -6.6665 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4545 -6.9208 -1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2530 -4.6880 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0945 -4.0089 -2.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8009 -2.6611 -2.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6636 -1.9820 -1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 -2.6728 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1188 -4.0216 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3497 -0.5410 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2228 0.0869 -0.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9246 1.4558 -0.0386 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 2.0364 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 3.3380 -0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1103 3.6084 -0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8131 2.4958 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5704 2.3695 -0.0612 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 1.3293 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 2.0616 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3844 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 1.2153 -0.6667 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 0.0007 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6929 -5.8473 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1276 -7.4540 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8081 -6.0285 -2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7547 -6.5037 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9285 -7.7315 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4938 -6.1248 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 -6.5603 -2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 -7.9858 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -6.7580 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2014 -4.5352 -3.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6779 -2.1322 -3.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7302 -2.1530 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2441 -4.5579 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2255 -0.0084 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8002 2.3592 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 3.1414 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 1.9236 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -0.5614 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 -1.7465 -0.0191 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 38 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 39 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 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 M END > ZINC00554629 $$$$ ZINC00567780 -OEChem-08230709453D 41 44 0 0 0 0 0 0 0999 V2000 -1.2880 -0.7829 0.0106 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 1.3833 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 2.1153 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 1.4736 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 0.0602 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -0.6647 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -0.3420 -0.0384 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 1.3343 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 2.0418 -0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0451 1.7745 -0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3128 3.0954 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4017 3.9003 -0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7115 3.5646 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7468 2.6434 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0737 3.0954 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1493 2.1883 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4263 2.6577 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6875 4.0270 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6733 4.9344 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3398 4.4893 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2727 5.4026 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9867 4.9486 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9608 5.8372 -0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 7.2244 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -0.9652 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 -1.7354 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0539 -0.2116 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9661 1.8981 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 3.1941 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 -1.7442 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7721 1.1324 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5328 1.5848 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9620 1.1247 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2498 1.9590 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7105 4.3731 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8920 5.9921 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4706 6.4643 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8981 7.4490 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8823 7.4583 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3939 7.8239 -0.0158 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 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 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 12 14 1 0 0 0 0 14 23 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 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 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 > ZINC00567780 $$$$ ZINC00593638 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 1.4775 4.4444 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 3.1962 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 1.9288 0.0019 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 -1.1194 1.8761 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 3.1603 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 1.4197 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7625 0.2288 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 2.3191 0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8321 1.8879 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 0.6606 0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6199 0.3848 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2485 -0.8874 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6202 -0.9979 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4377 0.1193 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8575 1.3873 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4777 1.5041 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3312 2.8611 0.0429 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.7105 2.5997 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4795 3.6103 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2737 4.7389 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3041 4.8637 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5414 3.8618 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7504 2.7311 -0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4854 -2.0119 0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1748 -3.2636 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 4.7504 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 5.2414 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 4.2441 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 1.6287 -0.0096 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 -3.3168 3.2684 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0698 -1.9799 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5122 0.0101 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6779 3.5121 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0931 5.5243 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9255 5.7470 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3471 3.9649 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9363 1.9497 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8034 -3.3285 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4499 -4.0776 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7969 -3.3396 0.9017 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 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 18 1 0 0 0 0 10 11 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 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 17 1 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 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 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 > ZINC00593638 $$$$ ZINC00612442 -OEChem-08230709453D 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 $$$$ ZINC00625930 -OEChem-08230709453D 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 $$$$ ZINC00628277 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 -7.4874 -1.6990 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0187 -3.1308 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5837 -4.0619 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1590 -5.3745 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1579 -5.7615 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5956 -4.8196 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0255 -3.5089 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -7.1698 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5892 -8.1846 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5627 -9.6419 0.2651 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9724 -8.8664 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -7.4883 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1562 -6.6219 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 -7.1388 -0.0276 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 -8.4418 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 -9.2979 0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 -5.2796 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2253 -4.4906 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 -3.8007 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 -2.9982 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -2.8794 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 -3.5673 -1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4478 -4.3698 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 -3.4470 -2.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 -3.3176 -2.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 -3.2222 -1.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -3.2917 -3.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3134 -1.5697 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6658 -1.0406 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8221 -1.4509 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3591 -3.7610 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6013 -6.1007 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8230 -5.1145 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5883 -2.7777 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6663 -8.1253 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -8.8140 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4844 -3.8916 2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4823 -2.4625 2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 -2.2508 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7205 -4.9020 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0607 -3.4566 -3.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7185 -3.1818 -3.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 -4.2225 -3.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 -2.4519 -4.0476 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 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 35 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 36 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 24 1 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 27 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC00628277 $$$$ ZINC00630635 -OEChem-08230709453D 49 53 0 1 0 0 0 0 0999 V2000 0.1950 1.1160 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 1.5935 1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 3.1270 1.5915 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7902 3.8208 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 3.1428 1.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 1.8081 2.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 1.1441 2.6616 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7114 2.0383 3.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 3.2105 2.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 3.9986 3.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 3.2840 5.0306 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 2.1351 4.8757 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 1.1320 5.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2935 0.8510 6.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2345 -0.1420 7.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 -0.8485 7.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0536 -0.5671 7.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 0.4208 6.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 5.3661 3.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 5.9159 2.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 6.0052 4.6905 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 7.2920 4.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2359 8.0488 3.4075 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 9.2598 3.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 9.7206 4.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2029 8.3199 5.5779 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 -0.3553 2.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 1.2078 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 0.0273 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 1.5280 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 1.4526 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 3.9893 2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 3.1746 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 1.9951 3.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 1.1811 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2085 1.4053 6.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1039 -0.3641 8.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 -1.6220 8.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -1.1207 7.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 0.6401 5.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 5.5667 5.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6789 9.8720 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8687 10.6718 4.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 -0.8993 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 -0.5475 3.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9854 -0.6872 3.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1666 0.1226 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 1.5777 2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 1.6483 0.3151 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 7 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 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 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 27 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 10 19 1 0 0 0 0 11 12 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 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 40 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 41 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 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 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC00630635 $$$$ ZINC00633703 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 5.0322 -8.0969 -2.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2856 -7.4279 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -6.2419 -1.4673 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9183 -5.5230 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2313 -5.9474 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2504 -5.2183 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9636 -4.0624 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -3.6295 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6289 -4.3556 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 -3.9194 -0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0272 -2.5659 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 -1.9660 0.2837 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 -0.6393 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 0.1123 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 -1.1706 -0.1314 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 0.0159 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 -0.7335 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 -0.0351 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -0.7566 1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -0.0814 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 1.3098 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 2.0288 1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 1.3693 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 2.0770 0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 1.4770 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 2.1541 0.5342 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 -0.7768 1.7665 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5804 -0.0155 2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 -8.3556 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5312 -7.4101 -3.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 -9.0015 -3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 -7.1691 -2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 -8.1146 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4588 -6.8501 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2731 -5.5528 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7628 -3.4967 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4355 -2.7261 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -4.5648 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 1.1853 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -1.8118 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 -1.8358 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 1.8301 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 3.1076 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4241 -0.6909 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4363 0.5801 2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7814 0.6448 1.1847 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 37 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 38 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 39 1 0 0 0 0 16 25 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 40 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 41 1 0 0 0 0 20 21 1 0 0 0 0 20 27 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 1 0 0 0 0 25 26 2 0 0 0 0 27 28 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 > ZINC00633703 $$$$ ZINC00633705 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 3.5733 -6.3936 -2.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 -5.7521 -2.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4952 -4.5578 -1.4389 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5142 -3.8610 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8176 -4.3142 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8521 -3.6075 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5903 -2.4452 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 -1.9835 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -2.6871 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 -2.2217 -0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 -0.8625 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -0.2374 0.3104 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 1.0908 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 1.8175 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8232 0.5082 -0.1031 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 1.7744 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 1.0500 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 1.7762 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 1.0820 1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 1.7718 1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 3.1578 1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 3.8636 1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 3.1791 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 3.8625 0.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 3.2374 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 3.8925 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 5.2220 1.5031 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6007 5.8553 1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 -6.6369 -1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 -5.6963 -3.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 -7.3046 -3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5218 -5.5088 -2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3259 -6.4494 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 -5.2221 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8673 -3.9645 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4015 -1.8970 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0916 -1.0752 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 -2.8509 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 2.8875 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 -0.0288 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 0.0030 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4511 1.2340 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4383 3.6901 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3172 5.5936 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9755 5.5189 2.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.9366 1.7949 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 37 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 38 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 39 1 0 0 0 0 16 25 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 40 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 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 28 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 > ZINC00633705 $$$$ ZINC00634109 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 1.3816 5.6270 1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 4.0971 1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 3.5918 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 2.0849 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3909 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 1.2242 -0.6990 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 0.0216 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 1.4061 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5378 2.1080 -0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 -2.0468 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 -2.7944 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1131 -2.2537 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 -0.7853 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 -0.2441 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 -3.1200 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 -4.4343 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 -5.0994 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7591 -6.4987 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0176 -7.0137 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1392 -6.1966 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9770 -4.8234 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7103 -4.2933 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0329 -2.6510 0.0291 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 -4.2948 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5654 5.9870 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 6.0032 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4084 5.9806 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 3.7209 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 3.7434 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 3.9680 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 3.9454 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 1.9202 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 -0.4961 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8655 2.3159 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 -7.1661 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1476 -8.0858 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1289 -6.6289 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8393 -4.1732 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 -4.6518 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 -4.5760 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 -4.7419 0.4984 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 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 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 25 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 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 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC00634109 $$$$ ZINC00636733 -OEChem-08230709453D 42 44 0 0 0 0 0 0 0999 V2000 6.6584 -8.8122 1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7108 -7.6370 1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8179 -6.7030 0.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 -5.5925 0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0906 -4.6449 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -3.5168 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 -3.3313 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3939 -4.2777 1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1842 -5.4078 1.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6388 -2.1874 0.9837 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 -1.6271 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 -2.1671 -1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 -0.3613 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 0.9183 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 1.7282 -0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1967 1.1413 0.1266 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 -0.1550 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0502 -1.1927 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1315 -2.3178 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -3.2805 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 -3.1313 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 -2.0176 1.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 -1.0496 1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8367 0.3446 2.5351 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 1.3289 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3906 -9.3035 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6831 -8.4458 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 -9.5246 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9787 -7.1457 2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6861 -8.0034 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -4.7893 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -2.7792 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 -4.1318 2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1421 -6.1461 2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -1.7984 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 -2.4357 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 -4.1527 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 -3.8877 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5814 -1.9060 2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 1.3640 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 2.3143 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 0.6053 -0.1123 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 1 0 0 0 0 10 35 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 25 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 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 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC00636733 $$$$ ZINC00636734 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 2.6530 -5.6217 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 -4.3194 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 -3.0569 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 -2.1900 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2296 -3.0135 0.0728 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5779 -4.1680 0.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2025 -0.7076 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0461 0.0113 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 1.3905 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 2.0608 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2886 1.3540 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -0.0273 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 -0.9139 -1.9182 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8462 -2.6630 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5533 -2.5907 0.7104 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 -2.3827 -1.4924 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7223 -2.1223 -1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6276 -2.6300 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9769 -2.3756 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4262 -1.6070 -1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5271 -1.0958 -2.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1767 -1.3510 -2.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1974 -0.7926 -3.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3733 0.7243 -3.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4541 -1.4214 -5.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 -5.9369 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 -6.3828 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 -5.4872 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 -0.5102 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 1.9481 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 3.1404 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 1.8824 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -2.3615 -2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2769 -3.2263 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6816 -2.7732 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4815 -1.4055 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8812 -0.4960 -3.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1809 -1.0215 -3.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3898 0.9532 -4.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 1.1282 -4.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1904 1.1723 -2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4707 -1.1926 -5.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3288 -2.5022 -5.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 -1.0176 -5.7911 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 14 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 13 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 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 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 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC00636734 $$$$ ZINC00645140 -OEChem-08230709453D 45 47 0 0 0 0 0 0 0999 V2000 1.9869 13.1519 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 12.3274 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7489 11.9187 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 13.1654 -1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 11.0924 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 11.2163 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 10.0911 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 8.8223 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 8.7054 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 9.8402 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0198 7.6162 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 7.7211 0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 6.2509 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 4.9820 0.0448 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6749 3.5301 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 3.4894 0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 2.2635 0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4733 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 2.2585 0.0190 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 -1.1955 -0.7216 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -2.1008 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7731 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -2.0682 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -0.6887 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2077 12.5549 2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6116 14.0452 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 13.4431 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 11.3313 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3736 12.8120 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9697 11.3217 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 13.4565 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 14.0586 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 12.5780 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 12.1969 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8399 10.1894 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6786 7.7290 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 9.7517 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1934 6.1438 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 6.1441 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -0.1981 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 -2.6571 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 -3.8530 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 -2.5991 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 -0.1397 -0.0186 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 11 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 38 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 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 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 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 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 45 1 0 0 0 0 M END > ZINC00645140 $$$$ ZINC00648325 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 -2.8735 14.3390 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 14.0304 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 12.7129 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 11.6904 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4133 12.0085 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 13.3301 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 10.2764 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 9.7575 0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2643 8.5114 0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2507 7.6446 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 8.7758 0.5010 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 6.2564 0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 5.5988 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9468 6.2213 -0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 4.1234 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 3.4396 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 2.0627 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.3529 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2092 2.0292 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2319 3.4060 0.2402 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 1.2780 -0.6349 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 -0.7962 -1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 -2.1657 -1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 -3.0264 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 -2.0522 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1831 15.3720 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 14.8227 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 12.4734 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1394 11.2219 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8324 13.5777 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 5.7598 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 3.9903 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 1.5335 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 1.4741 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 3.9307 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -0.0428 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 -0.8092 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 0.0043 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 -2.0700 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -2.5880 -2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 -3.8530 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6473 -3.4000 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 -2.1482 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 -2.2585 0.8595 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 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 32 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 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 26 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 23 38 1 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 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC00648325 $$$$ ZINC00677303 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 -7.6718 -5.1135 4.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2936 -4.7715 2.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4093 -5.1658 2.6197 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5495 -3.9613 1.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1257 -3.6422 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4300 -2.8878 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1490 -2.4356 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5702 -2.7550 1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2609 -3.5044 2.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4442 -1.6683 -0.8328 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4547 -0.7999 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1057 -0.4810 0.8351 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1205 0.3732 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4612 0.9444 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3129 0.1853 -1.3574 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 1.9352 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 1.1949 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 -0.0133 0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 1.8777 0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 1.0991 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 0.7104 2.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 0.9520 2.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 1.2709 4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 1.3393 5.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 1.0954 4.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 0.7812 3.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9009 -4.4048 4.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0552 -6.0741 4.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5890 -5.1727 4.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1188 -3.9921 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8735 -2.6410 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5753 -2.4058 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8132 -3.7479 3.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6446 -1.7403 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 2.5667 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 2.5557 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 0.4651 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 1.7718 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 0.4761 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6457 0.8938 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 1.4630 4.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 1.5845 6.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1109 1.1505 5.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7506 0.5909 3.2152 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 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 10 1 0 0 0 0 8 9 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 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 21 1 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 35 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 20 1 0 0 0 0 20 37 1 0 0 0 0 20 38 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 44 1 0 0 0 0 M END > ZINC00677303 $$$$ ZINC00688708 -OEChem-08230709453D 45 47 0 1 0 0 0 0 0999 V2000 -0.5235 5.3633 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 3.8467 1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 3.5297 -0.0199 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6227 4.0167 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 2.0391 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 1.4319 -0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 1.3806 -0.3263 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 0.0062 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0093 -0.8121 -0.6457 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 -2.1111 -0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4316 -2.6145 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 -1.1243 -0.6971 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 -4.0338 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 -3.0111 -0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 -4.3064 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 -5.1414 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1968 -4.6912 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 -3.4048 -1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 -2.5629 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 4.0088 -0.0814 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 5.2495 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0261 5.7973 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2156 7.0609 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1385 7.7752 -1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 7.2292 -1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 5.9681 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 5.8058 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1019 5.5892 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 5.7755 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 3.4345 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 3.4042 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 1.8668 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 -4.5266 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 -4.0313 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1519 -4.5699 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 -4.6574 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 -6.1468 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0501 -5.3467 -1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 -3.0585 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 -1.5589 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8683 5.2380 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2065 7.4893 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 8.7613 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 7.7889 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 5.5419 -1.0678 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 5 1 0 0 0 0 3 20 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 32 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 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 33 1 0 0 0 0 13 34 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 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 40 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 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 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 45 1 0 0 0 0 M END > ZINC00688708 $$$$ ZINC00702386 -OEChem-08230709453D 50 53 0 1 0 0 0 0 0999 V2000 2.6074 -8.9895 -2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 -9.0800 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9306 -9.7521 -0.5434 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8597 -9.5268 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 -8.1322 1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8986 -7.6959 -0.2498 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6066 -7.4582 -0.9258 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -8.6710 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 -8.8543 -1.6274 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 -6.5858 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 -6.8496 -0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 -5.3000 -0.3143 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -4.2695 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7344 -4.5086 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6676 -3.4890 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 -2.2297 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0690 -1.9830 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 -3.0007 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 -2.6893 -1.3958 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.0345 -1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 -0.7818 -3.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1383 0.5162 -3.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 1.5641 -2.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 1.3164 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 0.0210 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 -11.1824 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 -9.7416 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 -8.3066 -2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 -9.9778 -2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 -8.6195 -2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 -10.2903 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 -9.5230 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3868 -8.2039 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 -7.4333 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 -5.0881 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9973 -5.4906 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6589 -3.6764 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0683 -1.4366 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 -0.9983 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3878 -1.5996 -3.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 0.7138 -4.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 2.5784 -3.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 2.1372 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.1718 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 -11.5121 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 -11.2112 -2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 -11.8429 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1621 -9.8882 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6918 -10.7064 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3416 -9.1016 -0.1329 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 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 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 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 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 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > ZINC00702386 $$$$ ZINC00713710 -OEChem-08230709453D 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 $$$$ ZINC00717905 -OEChem-08230709453D 44 46 0 1 0 0 0 0 0999 V2000 1.0561 4.3836 -3.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 5.6527 -4.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 5.9953 -3.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 7.3254 -4.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 7.5656 -5.1594 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 6.6622 -5.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3234 8.1990 -4.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 7.6703 -4.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6996 8.4878 -4.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 9.8304 -4.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 10.3616 -4.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1868 9.5517 -4.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6147 10.2179 -3.8527 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 5.2299 -3.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 4.5157 -3.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 5.3208 -1.7591 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 4.4745 -0.9417 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8274 3.4905 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1257 5.1159 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1438 4.3302 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8348 3.5883 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8144 2.2093 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3868 1.5292 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5665 2.2272 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 3.6057 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 4.2863 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 3.6289 -4.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1262 4.5838 -3.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7051 4.0203 -2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7018 6.6227 -4.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6810 8.0787 -4.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4301 10.4661 -4.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 11.4102 -3.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 5.9467 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0509 6.0612 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5143 5.2976 -1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 4.4460 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8354 3.7752 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 5.3189 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 1.6637 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4031 0.4521 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 1.6954 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 4.1510 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 5.3633 0.1175 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 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 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 33 1 0 0 0 0 12 13 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 34 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 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 44 1 0 0 0 0 M END > ZINC00717905 $$$$ ZINC00718509 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 -0.7871 2.4861 2.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 1.3423 1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 0.8705 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 1.5564 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 2.7133 1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 3.1707 2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 1.0606 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 -0.0135 -0.5566 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 1.8685 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 3.2652 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 4.0159 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 3.3870 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 1.9971 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9648 1.2400 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1886 4.1499 -0.4185 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2102 3.7206 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1536 2.6279 -1.7187 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3891 4.5693 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5400 4.3080 -2.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5122 5.3032 -2.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2731 6.4461 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7143 6.1886 -0.7163 S 0 0 0 0 0 0 0 0 0 0 0 0 12.8228 5.1626 -2.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0435 3.6889 -3.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7872 3.1375 -3.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6795 2.9935 -2.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 2.8488 2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 0.8154 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 -0.0247 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 3.2487 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 4.0649 2.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 3.7537 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 5.0943 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0708 1.5126 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0281 0.1619 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2616 4.9904 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9127 7.3101 -1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7682 5.7442 -3.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6483 5.5236 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8945 3.5934 -3.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2392 3.1300 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4643 3.8245 -4.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0069 2.1637 -4.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7391 2.7544 -3.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9368 2.1965 -2.1828 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 1 0 0 0 0 15 36 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 26 1 0 0 0 0 19 20 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 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 25 1 0 0 0 0 24 40 1 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 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC00718509 $$$$ ZINC00725826 -OEChem-08230709453D 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 $$$$ ZINC00751860 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 2.6104 -2.0772 2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 -2.4922 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3744 -2.1044 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 -0.5877 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 0.1905 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 1.8352 0.0701 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0727 1.4070 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1123 0.0827 -0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 2.2386 0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 3.5749 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 4.0484 0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 4.4631 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 3.9210 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4280 4.7531 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2570 6.1313 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 6.6748 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8771 5.8493 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 6.9483 0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 7.7462 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7166 7.6245 -2.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9225 8.4333 -3.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9389 9.3706 -3.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7549 9.4978 -2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5566 8.6879 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -0.2994 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 0.4456 0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 -1.8045 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 -4.0087 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 -2.5861 2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 -2.3511 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 -0.9989 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 -2.5675 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 -2.4347 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9225 1.8608 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 2.8506 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4224 4.3347 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 7.7460 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 6.2722 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 6.8953 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 8.3364 -4.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0956 10.0048 -4.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5481 10.2307 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1940 8.7879 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7184 -2.0724 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -2.1032 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9043 -4.3116 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 -4.2903 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 -4.5045 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 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 18 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 38 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 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 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC00751860 $$$$ ZINC00753703 -OEChem-08230709453D 49 52 0 0 0 0 0 0 0999 V2000 6.3822 12.0163 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2180 11.4157 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2305 10.5192 0.1701 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5492 11.0417 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4916 10.9352 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9381 9.1635 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8979 8.3136 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6096 6.9761 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3597 6.4806 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4017 7.3294 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6882 8.6680 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0672 5.1240 0.9172 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7789 4.7318 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2799 3.5140 1.3562 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0028 3.3205 1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 4.4040 1.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3558 5.7401 1.6345 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4599 1.9497 1.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 0.8324 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 -0.2048 1.5304 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 0.2041 2.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 1.5556 2.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5289 2.2340 3.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 1.5542 3.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 0.1740 3.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 -0.4546 2.9892 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 0.7791 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6288 12.6833 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8912 11.2157 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0310 12.5777 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7089 12.2163 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5691 10.8543 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4563 12.0863 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9519 10.4619 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5845 9.8906 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0890 11.5150 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4728 11.3239 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8698 8.6990 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3559 6.3153 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4314 6.9431 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 9.3290 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7662 4.4589 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1558 4.4419 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 3.2972 3.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 2.0710 4.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 -0.3752 4.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7730 0.9464 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 1.5518 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -0.1995 0.3046 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 3 6 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 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 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 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 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 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 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 43 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 27 1 0 0 0 0 20 21 2 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 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC00753703 $$$$ ZINC00773707 -OEChem-08230709453D 47 49 0 1 0 0 0 0 0999 V2000 1.4050 3.1394 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 1.6154 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 1.0094 1.1682 C 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 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 1.5711 -1.1789 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 0.8826 -1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1348 -0.1419 -1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 1.3695 -2.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6401 2.2852 -2.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9008 2.4088 -4.2066 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 1.7665 -4.8995 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 1.0867 -4.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 0.2152 -4.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -0.4258 -3.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 -1.2438 -4.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 -1.4204 -5.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0522 -0.7840 -6.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 0.0320 -6.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3536 2.9279 -1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5152 2.2443 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1757 2.8477 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6867 4.1277 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5329 4.8090 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8696 4.2152 -1.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3370 4.7131 1.3397 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 3.5712 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9228 3.4161 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 3.5167 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 1.3387 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 -0.0764 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 1.3866 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7165 1.2860 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 1.2020 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 1.2182 2.1499 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 -0.4331 2.3880 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 -0.2850 -2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3904 -1.7439 -3.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5987 -2.0582 -6.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0448 -0.9264 -7.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 0.5278 -6.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1209 1.2451 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2982 2.3202 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 5.8062 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7505 4.7467 -2.8728 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 4 1 0 0 0 0 2 31 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 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 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 21 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 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 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 43 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 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 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 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > ZINC00773707 $$$$ ZINC00774354 -OEChem-08230709453D 48 50 0 1 0 0 0 0 0999 V2000 -2.3460 -2.9176 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 -2.1346 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5428 -1.9740 -2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 -0.7538 0.0100 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0051 -0.2133 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 -0.9145 1.4509 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 -0.0162 1.3436 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0783 1.9376 0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2441 2.0943 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0487 2.5608 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0761 3.1785 0.6221 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0543 3.1789 -0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 2.5431 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6686 2.3584 -2.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5232 2.8785 -3.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 2.6539 -4.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 1.7470 -4.6491 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 1.6846 -2.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 2.3698 2.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4373 2.3902 3.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1677 2.2066 4.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 2.0130 5.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5228 1.9979 4.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7984 2.1752 3.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 1.8385 6.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 1.8653 6.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0946 -2.3771 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1858 -3.9014 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 -3.0321 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 -2.6751 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 -2.9577 -2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 -1.4335 -2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -1.4162 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 -1.4549 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9056 0.0693 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 -1.4722 1.4569 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 3.4273 3.4211 -3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 2.9548 -5.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 1.2284 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 2.5456 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 2.2183 4.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 1.8467 5.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 2.1637 3.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 1.0719 6.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5079 1.7141 8.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 2.8304 6.7308 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 4 1 0 0 0 0 2 31 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 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 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 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 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 26 27 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > ZINC00774354 $$$$ ZINC00774840 -OEChem-08230709453D 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 $$$$ ZINC00776007 -OEChem-08230709453D 48 50 0 0 0 0 0 0 0999 V2000 -2.4952 1.3133 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 2.1804 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 3.0574 1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2297 3.0701 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 1.2946 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 1.7162 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 0.5082 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 -0.4577 -0.0111 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 3.5149 0.3340 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 -0.9758 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 -1.0317 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 0.6847 -0.0481 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3697 1.4170 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 3.0855 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 3.6474 1.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 3.7196 -1.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 5.0856 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8061 5.5611 -2.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 5.5411 -3.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 5.9728 -4.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 6.4353 -5.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 6.4622 -4.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 6.0246 -3.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 6.0505 -2.7129 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 6.5403 -3.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 0.6795 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3769 1.9540 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5079 0.6886 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 3.6751 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0985 3.6981 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2203 2.4236 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 2.4453 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1115 3.7108 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 3.6878 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 -1.8727 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0990 -1.9047 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1204 2.4678 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9252 3.2717 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 5.7434 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 5.1002 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9092 5.1842 -2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1837 5.9525 -4.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 6.7761 -6.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 6.8238 -5.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 7.5685 -3.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 5.9188 -4.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5224 6.5074 -2.9217 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 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 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 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 14 38 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 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 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 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC00776007 $$$$ ZINC00784497 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 -6.6004 0.2692 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0291 1.0794 1.0648 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6877 0.9735 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9391 0.1076 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5742 0.0014 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 0.7517 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 1.6226 2.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0693 1.7314 2.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 2.3862 3.4335 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 2.8818 4.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 3.7195 5.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 4.0960 6.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5672 3.5951 6.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5085 2.5500 4.9461 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8664 5.0417 7.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 5.5447 7.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 6.4757 8.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 7.0188 8.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 7.8865 9.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 8.2334 10.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 7.7097 10.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1711 6.8251 9.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 6.3093 9.4706 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8014 5.4581 8.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9376 5.0219 8.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 0.6425 1.8462 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0952 -0.2698 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4190 -0.7823 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6741 0.4499 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1438 0.5221 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4229 -0.4819 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 -0.6703 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6523 2.4060 2.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1223 2.5685 3.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3828 3.7796 7.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 5.2624 6.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7991 6.7524 7.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3921 8.3052 9.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 8.9201 11.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5307 7.9864 11.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3033 -1.2749 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.2600 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 0.0295 -0.0392 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 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 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 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 35 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 36 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 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 > ZINC00784497 $$$$ ZINC00794455 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 2.5460 -2.1253 2.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -2.5948 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 -2.2117 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 -0.6921 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2949 0.0690 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 1.7248 -0.0047 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 1.3218 0.0093 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 -1.1056 2.1705 0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 3.5054 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 3.9625 0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0849 4.4127 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 3.8879 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4652 4.7347 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2724 6.1164 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 6.6416 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8932 5.7968 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4422 7.0275 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2533 8.4086 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3458 9.2517 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6264 8.7287 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8200 7.3589 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7351 6.5062 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5884 -0.4412 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5581 0.2906 -0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7371 -1.9512 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 -4.1162 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7219 -2.6027 2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4889 -2.3956 2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 -1.0430 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 -2.6420 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 -2.5801 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 1.8058 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 2.8183 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4662 4.3293 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 7.7114 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 6.2036 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2539 8.8180 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2007 10.3219 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4785 9.3923 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8221 6.9562 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8874 5.4370 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5898 -2.2153 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -2.2888 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7085 -4.4578 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6577 -4.3946 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 -4.5802 1.1499 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 2 27 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 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 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 17 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 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 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 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 42 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > ZINC00794455 $$$$ ZINC00811550 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 1.9649 14.7252 1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 14.0466 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0365 14.1481 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9416 14.7396 -1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 12.5956 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 12.2566 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 10.9303 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 9.9293 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 10.2783 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 11.6084 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9558 8.5062 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 8.2053 0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 7.5422 0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5225 6.2052 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 5.6590 0.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 4.4088 0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 3.5649 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 4.7271 0.0100 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 2.0869 0.0020 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 1.2075 -0.6838 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 0.0132 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3984 1.3954 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 2.0759 -0.0186 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 14.2315 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 15.7747 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 14.6529 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4248 13.6646 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 15.1976 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4414 13.6544 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 14.6673 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 15.7891 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 14.2561 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 13.0320 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 10.6670 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 9.5086 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1176 11.8799 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8373 7.7823 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 1.9034 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 -0.5551 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 -1.7637 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 -0.5234 -0.0326 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 11 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 38 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 39 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 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 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC00811550 $$$$ ZINC00813371 -OEChem-08230709453D 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 $$$$ ZINC00813374 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 -1.2386 10.0037 11.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 8.9680 10.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 9.3006 8.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 7.6757 10.4067 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 6.8084 9.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1689 6.4229 8.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5646 5.5431 7.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 5.0408 7.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7632 5.4344 8.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3598 6.3104 9.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 4.0944 6.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5668 3.5988 6.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5082 2.5522 4.9447 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8081 2.8776 4.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 3.7154 5.4525 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0687 2.3782 3.4394 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6931 1.6052 2.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 1.7476 2.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6680 0.9804 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 0.0712 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 -0.0685 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9507 0.6911 1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 0.5488 1.9394 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0811 -0.4070 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0003 1.1196 1.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5691 0.2974 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 9.5189 12.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 10.5049 10.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0444 10.7363 11.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 6.8121 8.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 5.2438 6.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7728 5.0508 8.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 6.6123 10.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3836 3.7871 7.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 2.5642 3.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6305 2.4557 2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 -0.5258 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 -0.7741 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3502 -1.3959 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 -0.4204 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 -0.1339 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0810 0.5095 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4248 -0.7522 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6353 0.5077 -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 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 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 11 1 0 0 0 0 9 10 1 0 0 0 0 9 32 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 12 34 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 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 25 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 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 25 26 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > ZINC00813374 $$$$ ZINC00813377 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 3.0806 3.7035 -1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 2.1972 -1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9154 1.6207 -2.1642 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1234 1.4259 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 2.0882 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 1.3622 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 -0.0200 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 -0.6890 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1371 0.0293 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 -2.0865 -0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 -2.7905 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -4.0933 0.1883 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 -4.6007 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -3.7613 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 -2.1766 0.1355 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5721 -6.0669 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -6.6033 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0379 -7.9678 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -8.8077 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 -8.2775 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4677 -6.9109 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 -9.1032 0.7245 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 -8.4906 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 -10.1517 0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4683 -10.6274 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3494 4.0102 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 4.0670 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9066 4.0950 -2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 3.1675 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 1.8752 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 -0.5822 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 -0.4885 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 -2.5635 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5094 -3.9915 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7154 -5.9511 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0353 -8.3819 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 -6.4985 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 -7.9452 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7919 -7.7999 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 -9.2596 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0114 -10.1934 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9508 -10.3380 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4706 -11.7138 0.8029 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 31 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 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 24 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 22 23 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 24 25 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 > ZINC00813377 $$$$ ZINC00819413 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 0.3833 1.2617 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 1.8874 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 3.2162 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 3.9722 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 3.3384 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 1.9633 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 4.0938 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 5.4247 1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 6.0585 1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 5.3528 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 5.9973 1.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2749 7.3583 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 8.1723 0.7705 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 9.4711 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 9.9599 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 8.4722 0.3423 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 10.3663 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 11.5687 0.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5805 9.8541 0.6387 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7312 10.7324 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8022 10.4510 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1386 8.9580 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8871 8.1501 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8065 8.4060 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4717 0.2054 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 1.3089 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 3.6872 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 1.4660 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 3.6193 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2111 5.9975 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 7.1150 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 5.4929 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 10.9667 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1359 10.5300 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4164 11.7741 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4255 10.7355 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6994 11.0269 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9176 8.7587 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4917 8.6691 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5190 8.4563 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1329 7.0883 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8814 7.9122 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1373 8.0178 1.4981 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 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 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 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 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC00819413 $$$$ ZINC00828159 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 7.1925 -2.7978 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9530 -1.9018 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8693 -2.6159 -0.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6848 -1.9578 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5915 -2.5925 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 -1.9248 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 -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 3.5704 -0.6523 -0.9001 C 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 0.0398 1.4292 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 2.2587 0.1545 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8144 3.5589 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4492 4.0426 0.5678 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 -1.9808 4.4741 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 5.8352 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 6.6845 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1595 6.1837 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3503 4.8280 0.2629 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 -5.2284 7.0225 0.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9734 7.0128 1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7350 6.2180 2.5236 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1070 7.9931 1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0192 -2.2531 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4650 -3.0891 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9764 -3.6895 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6805 -1.6105 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1692 -1.0101 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 -3.6091 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 -2.4189 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 1.0302 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 -0.1590 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 -0.4288 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 5.0539 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 6.2248 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 7.7397 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3476 4.4414 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 2.9196 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1681 8.6240 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0433 7.4490 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9294 8.6154 2.6806 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 1 0 0 0 0 10 35 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 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 22 1 0 0 0 0 20 21 1 0 0 0 0 20 39 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 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC00828159 $$$$ ZINC00841084 -OEChem-08230709453D 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 $$$$ ZINC00846062 -OEChem-08230709453D 49 52 0 0 0 0 0 0 0999 V2000 -12.8197 -3.8465 2.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8757 -3.3352 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6538 -1.8872 0.9503 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.7915 -0.9707 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3208 -0.6445 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3618 -1.3820 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2813 -2.2590 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0114 -1.7776 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7848 -0.3927 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4649 0.1123 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2736 1.4680 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4363 2.3513 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2837 3.5590 0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6712 1.8324 0.6926 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8705 0.4959 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1568 -0.0105 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9098 2.0335 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7214 3.3877 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9426 3.4760 0.1774 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6322 1.7165 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8544 1.2289 0.2429 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 1.0420 0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2235 1.7528 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 1.3100 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 2.0182 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1641 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 3.6045 0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 2.9006 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8413 -3.6249 2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5930 -3.3549 2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9848 -4.9239 2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8541 -3.5568 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1024 -3.8268 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5808 -1.4403 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4714 -0.0517 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5315 -0.1749 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6408 -1.5636 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1672 0.0373 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4523 -3.3253 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1797 -2.4619 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6246 -0.5613 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9975 0.6626 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4469 4.1846 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 0.0766 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2264 0.4154 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 1.6770 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 3.7164 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1718 4.4998 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9452 3.2451 1.3999 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 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 16 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 41 1 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 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 42 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 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 23 1 0 0 0 0 22 44 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC00846062 $$$$ ZINC00856331 -OEChem-08230709453D 46 49 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 -1.2190 3.3565 -0.0452 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 -0.2324 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 -3.9522 -0.7610 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 -0.5127 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2696 -2.7343 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 -2.0991 -0.2459 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5484 -2.2253 -0.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6415 -3.0950 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4933 -4.3361 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5707 -5.1959 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8037 -4.8153 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9540 -3.5736 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8763 -2.7150 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8656 -5.6602 0.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6393 -6.9227 0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 3.6764 -1.0466 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 3.0892 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 1.9523 0.0904 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 -4.8024 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6860 -1.2664 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5347 -4.6305 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4544 -6.1631 1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9142 -3.2784 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9934 -1.7484 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3060 -6.7626 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8740 -7.4709 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5653 -7.4976 0.9092 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 14 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 13 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 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 37 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 38 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 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 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 27 28 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 > ZINC00856331 $$$$ ZINC00856333 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 -2.6480 3.9025 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 3.3559 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 1.9402 -0.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 1.2950 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 2.0190 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3326 1.3848 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 -0.0048 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 -0.6693 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 -2.0258 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -2.7459 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 -3.9525 -0.7613 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -2.0786 -0.5944 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 -0.7397 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 -0.0771 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -2.7554 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 -4.1113 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7515 -4.4241 -0.5119 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2696 -2.7343 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 -2.0992 -0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5486 -2.2251 -0.0853 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6399 -3.0932 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4929 -4.3347 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5722 -5.1922 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8009 -4.8119 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9521 -3.5745 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8756 -2.7144 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9778 -5.7478 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0997 3.6758 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2343 3.4387 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 4.9823 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 3.5826 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 3.8197 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0808 3.0889 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2407 1.9521 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5636 -0.1141 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 -0.6313 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 -4.8027 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6861 -1.2662 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5347 -4.6307 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4575 -6.1593 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9130 -3.2806 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9942 -1.7484 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5104 -5.5640 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6248 -6.7789 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6495 -5.5775 -0.5534 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 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > ZINC00856333 $$$$ ZINC00856334 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 9.2618 -4.1075 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8464 -3.6065 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8880 -4.3962 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5900 -3.9403 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2475 -2.6867 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2115 -1.8984 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5088 -2.3584 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 -2.2221 -0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 -0.8693 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -0.2242 0.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 1.0931 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 1.7876 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8556 0.4629 0.3900 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 1.7997 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 1.1080 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 1.8563 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 1.1964 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6267 1.9065 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6105 3.2797 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 3.9508 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 3.2455 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 3.8965 0.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 3.2507 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 3.8768 0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 5.2968 0.6606 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 5.9529 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3715 -4.6477 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9494 -3.2618 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4883 -4.7752 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1550 -5.3705 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8421 -4.5573 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -0.9254 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2597 -1.7442 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1937 -2.8464 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 2.8449 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 0.0388 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 0.1276 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5688 1.3951 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5405 3.8284 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5344 7.0212 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 5.7943 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2877 5.5438 1.4878 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 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 > ZINC00856334 $$$$ ZINC00857339 -OEChem-08230709453D 51 55 0 0 0 0 0 0 0999 V2000 5.9359 5.1271 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8584 5.9955 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 5.5023 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3552 4.1205 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 3.2495 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7309 3.7584 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 3.5858 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 4.3437 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 2.0961 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 1.7576 0.0271 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0042 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 -0.6858 0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 -3.6373 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -2.0365 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 -2.6558 0.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 -2.7108 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 -1.9677 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 -0.6327 -0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 -2.6851 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 -2.0549 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 -2.7470 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 -4.0606 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 -4.6917 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -4.0118 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2764 -4.6905 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 -4.2109 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 -4.7841 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 -6.0562 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 -5.6246 1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 -4.7436 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9421 5.5195 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0266 7.0624 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 6.1812 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 2.1812 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5768 3.0871 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 1.6882 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2025 1.6672 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -1.0299 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 -2.2622 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8471 -4.5964 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 -5.7173 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 -5.7694 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0811 -4.4506 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 -4.0712 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -5.0436 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -6.8895 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 -6.3169 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 -6.4965 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 -5.0487 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 -5.3396 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -3.9135 2.1177 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 31 1 0 0 0 0 2 3 2 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 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 34 1 0 0 0 0 6 35 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 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 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 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 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC00857339 $$$$ ZINC00857339 -OEChem-08230709453D 51 55 0 0 0 0 0 0 0999 V2000 5.9359 5.1271 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8584 5.9955 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 5.5023 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3552 4.1205 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 3.2495 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7309 3.7584 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 3.5858 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 4.3437 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 2.0961 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 1.7576 0.0271 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0042 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 -0.6858 0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 -3.6373 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -2.0365 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 -2.6558 0.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 -2.7108 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 -1.9677 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 -0.6327 -0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 -2.6851 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 -2.0549 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 -2.7470 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 -4.0606 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 -4.6917 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -4.0118 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2764 -4.6905 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 -4.2109 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 -4.7841 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 -6.0562 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 -5.6246 1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 -4.7436 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9421 5.5195 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0266 7.0624 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 6.1812 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 2.1812 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5768 3.0871 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 1.6882 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2025 1.6672 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -1.0299 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 -2.2622 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8471 -4.5964 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 -5.7173 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 -5.7694 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0811 -4.4506 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 -4.0712 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -5.0436 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -6.8895 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 -6.3169 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 -6.4965 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 -5.0487 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 -5.3396 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -3.9135 2.1177 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 31 1 0 0 0 0 2 3 2 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 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 34 1 0 0 0 0 6 35 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 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 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 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 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC00857339 $$$$ ZINC00868697 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 11.8871 -0.1135 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3661 -0.1282 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7577 0.4862 1.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3998 0.5551 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7447 1.1390 2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3656 1.2093 2.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6347 0.6957 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 0.1067 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6702 0.0418 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 0.7667 1.1316 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5589 0.9231 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 1.0987 -1.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0868 0.8814 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 1.9819 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 1.5415 0.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 0.1583 -0.1304 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2972 -0.2414 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 -1.8655 -0.4419 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 -0.6710 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0821 -1.7555 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 -2.5739 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 -2.3074 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 -1.2250 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 -0.4062 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 3.4143 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2334 0.9165 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1604 -0.6644 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3512 -0.5821 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0198 -1.1582 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0928 0.4227 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3134 1.5383 2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8558 1.6639 3.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7228 -0.2969 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1809 -0.4123 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 0.7033 1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 -1.9613 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 -3.4203 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 -2.9462 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2513 -1.0194 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 0.4388 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7336 3.6054 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 3.5945 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 4.0790 -0.0563 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 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 2 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 16 1 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 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 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 > ZINC00868697 $$$$ ZINC00881527 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 1.2832 -4.8312 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -4.2572 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 -2.8297 -0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 -2.1603 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 -2.8598 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 -2.1772 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6669 -0.7919 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4867 -0.0809 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 -0.7588 0.0101 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 1.0632 -0.5976 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3436 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 2.0541 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 1.6031 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 2.4183 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 3.7720 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4404 3.8250 0.0015 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2288 4.8518 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 4.3714 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8715 2.9726 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9092 2.0145 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 0.7192 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 0.3798 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5739 1.3326 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2084 2.6199 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 -4.4960 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -5.9201 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 -4.4865 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 -4.6020 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6726 -4.5924 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 -3.9397 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5784 -2.7265 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6106 -0.2669 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5058 0.9989 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 1.8171 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 5.1057 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 5.7324 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3173 5.0450 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3272 4.3926 1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 -0.0183 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9093 -0.6258 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 1.0682 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9690 3.3531 0.4337 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 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 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 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 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 M END > ZINC00881527 $$$$ ZINC00898084 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 3.2180 1.5617 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 1.0054 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 -0.3143 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -0.2602 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 1.0093 0.1873 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 1.6998 -0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 -1.3983 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 -2.5415 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -3.5977 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 -3.5244 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 -2.3933 1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6735 -1.3313 1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7047 0.0857 2.6412 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 -1.4930 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6377 -2.0255 -1.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 -1.9818 0.9904 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 -3.0347 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 -3.9744 1.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8826 -5.0148 1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7276 -5.1154 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6596 -4.1724 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -3.1352 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6470 -6.1668 0.6685 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6211 -6.2055 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6356 -7.2292 1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 1.5976 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 2.5677 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9919 0.9223 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -2.6004 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 -4.4838 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1401 -4.3540 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1902 -2.3414 2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7558 -1.6046 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 -3.8936 2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9351 -5.7482 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3169 -4.2504 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6988 -2.4021 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5266 -5.6787 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8645 -7.2421 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1971 -5.7246 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 -7.0830 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5450 -8.1972 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5634 -7.1977 2.2485 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 14 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 13 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 23 25 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 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC00898084 $$$$ ZINC00898577 -OEChem-08230709453D 46 48 0 1 0 0 0 0 0999 V2000 5.4800 -9.5880 -2.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 -8.6754 -1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6567 -7.3396 -1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 -6.5088 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -6.9897 -0.7508 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2114 -8.2919 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 -9.1823 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 -10.5480 -1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 -11.0024 -1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 -10.1288 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 -8.7981 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9775 -4.7834 -0.9715 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 -4.2426 -0.2571 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5850 -4.5587 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 -4.8668 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 -2.7405 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 -2.1270 -0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 -2.0789 -0.0199 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 -0.6858 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 0.0186 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 1.3894 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 2.0812 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 1.3683 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 -0.0024 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 3.5496 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 4.1652 -0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 4.2917 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 -9.9673 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9997 -10.4231 -2.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0942 -9.0337 -3.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6045 -6.9211 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 -11.2351 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 -12.0537 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2543 -10.5129 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2184 -8.1338 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -4.5412 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 -5.9533 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 -4.5508 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 -2.5727 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 -0.5157 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 1.9351 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 1.8977 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 -0.5529 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 4.0504 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2955 5.3651 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 4.0182 0.4843 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 12 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 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 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 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 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 39 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 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > ZINC00898577 $$$$ ZINC00898580 -OEChem-08230709453D 46 48 0 1 0 0 0 0 0999 V2000 -1.3479 1.9977 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 1.2718 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -0.0887 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 -0.7432 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 -0.0716 -0.2122 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 1.2653 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 1.9840 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 3.3864 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 4.0411 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5532 3.3365 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 1.9758 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2987 -2.5037 -0.4391 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 -2.7740 -0.2006 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3970 -2.2726 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8401 -2.2061 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 -4.2518 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5805 -5.0498 -0.5857 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 -4.6866 0.5743 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -6.0512 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 -6.5758 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1165 -7.9172 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 -8.7619 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -8.2306 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 -6.8871 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 -10.2004 1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2676 -10.9303 1.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 -10.7697 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 2.1398 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 2.9685 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 1.4097 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 -0.6625 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2616 3.9436 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 5.1204 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 3.8780 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 1.4444 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6434 -1.1372 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 -2.3688 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 -2.7075 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0869 -4.0494 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7675 -5.9243 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1175 -8.3226 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 -8.8782 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 -6.4764 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9795 -10.7502 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5913 -11.7988 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2561 -10.1737 0.7464 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 12 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 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 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 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 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 39 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 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > ZINC00898580 $$$$ ZINC00914970 -OEChem-08230709453D 45 47 0 0 0 0 0 0 0999 V2000 4.9849 1.3412 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 1.1694 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7928 -0.0071 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 0.4281 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 1.7246 1.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5973 2.1322 0.9612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 -0.4207 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 -1.3733 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -2.1607 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 -2.0068 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8953 -1.0636 1.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 -0.2732 1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 0.9054 3.1493 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 -1.3670 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 -1.7561 -0.7215 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 -2.1806 1.4578 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 -3.4307 1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8325 -4.5065 2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4129 -5.7401 1.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3304 -5.9020 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6612 -4.8263 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0777 -3.5935 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9053 -7.1156 0.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8067 -7.2220 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1923 -6.7309 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8975 -8.6829 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2343 1.5183 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3102 2.1912 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4885 0.4385 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7051 -1.4945 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 -2.8991 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -2.6256 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6283 -0.9474 2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 -1.9003 2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 -4.3796 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 -6.5780 2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3756 -4.9531 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3354 -2.7562 -0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4423 -6.6121 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8799 -6.8120 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1276 -5.6901 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5567 -7.3408 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9104 -9.0327 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5850 -8.7640 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 -9.2928 -0.1295 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 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 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 33 1 0 0 0 0 12 13 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 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 23 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 40 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 26 45 1 0 0 0 0 M END > ZINC00914970 $$$$ ZINC00917391 -OEChem-08230709453D 49 51 0 0 0 0 0 0 0999 V2000 1.1245 4.0294 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 3.2590 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.4660 -2.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0304 3.7722 -2.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 1.7909 -1.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0721 1.1697 -1.1183 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 -0.0848 -0.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9529 -0.8251 -1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 0.3966 -2.0463 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 -2.2025 -1.3203 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -2.9779 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 -2.4744 -0.3271 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3727 -4.4704 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 -5.1089 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7086 -6.6093 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 -7.3867 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6115 -8.7627 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 -9.3618 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5711 -8.5847 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 -7.2084 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9336 -4.6441 1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1643 -4.7578 2.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 -4.3270 3.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0948 -3.7918 4.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 -3.6833 3.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1137 -4.1092 1.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 3.6638 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 5.0913 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 3.8820 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 2.9171 -3.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 4.5278 -2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 3.1004 -1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 3.6248 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1798 4.8340 -3.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 3.2234 -3.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 -2.6052 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -4.8741 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 -4.6914 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 -4.8147 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6428 -6.9189 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 -9.3699 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 -10.4371 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 -9.0528 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 -6.6012 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 -5.1798 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 -4.4121 4.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -3.4586 5.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1164 -3.2654 3.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9728 -4.0245 1.2452 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 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 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 36 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 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 39 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 44 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 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > ZINC00917391 $$$$ ZINC00937376 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 -1.4989 0.6747 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 0.2125 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 0.9155 1.2645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 0.6205 2.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 -0.3246 2.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 -0.6239 3.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 0.0172 4.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 0.9613 4.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 1.2739 3.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1029 2.2913 3.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 2.9322 4.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7804 4.0021 4.0444 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6438 3.4896 2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 2.5912 2.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3583 3.9252 1.2295 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3115 4.8675 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5456 5.3362 2.4671 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0720 5.3312 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8017 4.7991 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5195 5.2317 -2.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4975 6.1995 -2.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7662 6.7353 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0599 6.3070 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8141 7.7700 -0.6232 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.1340 8.1577 0.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3565 8.2339 -1.6102 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.2731 6.6722 -3.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5605 0.4696 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 1.7452 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 0.1384 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -0.8581 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 0.4175 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 -0.8283 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -1.3619 3.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0545 -0.2222 5.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 1.4595 5.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 2.8229 5.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1714 3.5512 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0356 4.0470 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3146 4.8175 -3.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2706 6.7261 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8283 7.5916 -3.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2439 5.9064 -3.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3079 6.8605 -2.9354 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 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 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 37 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 38 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 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 27 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00937376 $$$$ ZINC00939881 -OEChem-08230709453D 47 49 0 0 0 0 0 0 0999 V2000 10.8013 12.6368 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9336 11.4057 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2685 10.1319 -0.4939 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3854 9.2316 -0.4375 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1000 9.5201 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1558 11.2584 -0.3083 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0036 8.6678 -0.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1841 7.3327 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3027 6.8746 -0.3895 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 6.4422 5.0528 -0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 4.0864 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 2.7483 -0.2609 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 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 2.4902 1.0476 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 -0.3193 -0.2603 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 10.9269 12.9516 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3283 13.4377 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7764 12.4116 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 9.0341 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3238 6.6078 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 6.5768 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 2.4734 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 0.7261 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 3.7241 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 5.4773 -0.0512 H 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 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 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 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 10 32 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 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 20 1 0 0 0 0 18 21 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 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 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > ZINC00939881 $$$$ ZINC00943700 -OEChem-08230709453D 45 47 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 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 2.7483 -0.2609 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 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3027 6.8746 -0.3895 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0036 8.6678 -0.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0994 9.5197 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3787 9.2169 -0.4309 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3004 10.1577 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9059 11.4534 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1356 11.2556 -0.2995 S 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 2.1415 3.7241 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 5.4773 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 2.4734 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 0.7261 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3238 6.6078 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 6.5768 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 9.0341 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3457 9.9018 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4981 12.3560 -0.4733 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 10 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 34 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 15 2 0 0 0 0 10 11 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 16 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 43 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 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 M END > ZINC00943700 $$$$ ZINC00944106 -OEChem-08230709453D 46 50 0 0 0 0 0 0 0999 V2000 -0.7892 2.4634 -7.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 2.6839 -7.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3585 2.4760 -5.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 2.0333 -5.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 1.8086 -5.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 2.0331 -6.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 1.3616 -4.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 1.1480 -3.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 1.3668 -2.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 1.8087 -3.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7261 1.9303 -2.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 1.5927 -1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1861 1.2367 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 0.7954 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 1.2040 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 0.7523 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 1.5950 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 1.1385 -5.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 -0.1034 -4.5957 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3607 -0.1560 -5.3818 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 0.0625 -3.1847 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 -1.5977 -4.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 -2.0814 -3.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 -3.2508 -4.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -3.9435 -5.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 -3.4608 -6.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -2.2885 -6.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 -5.0893 -5.6390 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 2.6354 -8.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8493 3.0245 -7.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 2.6514 -5.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2025 1.8660 -7.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4932 0.8064 -2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 -0.2874 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4371 1.2760 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 0.7312 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 2.2875 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 0.8809 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 -0.2985 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6179 2.6170 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4059 1.1645 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 1.7111 -5.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 -1.5431 -3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -3.6263 -3.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9823 -4.0002 -7.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -1.9116 -6.8166 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 29 1 0 0 0 0 2 3 2 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 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 32 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 33 1 0 0 0 0 9 13 1 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 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 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 43 1 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 > ZINC00944106 $$$$ ZINC00944468 -OEChem-08230709453D 49 52 0 1 0 0 0 0 0999 V2000 0.2991 1.8214 8.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 3.0419 9.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 2.7566 10.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 4.2510 9.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2185 3.3388 8.2361 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7810 4.2074 8.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 2.1271 8.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4087 2.5048 7.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 3.1605 6.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 3.6510 5.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 4.1922 4.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7942 4.8278 3.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1298 5.2213 2.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4150 4.9934 1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 4.3710 2.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 3.9638 3.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 3.3460 4.9708 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1785 5.8546 1.6038 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 5.4010 0.0210 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 5.3765 -0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 6.1982 -0.5157 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4207 3.7377 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 3.2793 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 1.9150 0.0166 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 1.3588 2.2188 0.0010 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 3.6250 6.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 0.9600 8.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 1.6099 9.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 2.0247 7.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 3.6261 10.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 2.5451 11.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3421 1.8952 10.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 4.4544 8.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 4.0396 10.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 5.1206 9.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 1.8125 9.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 1.3095 7.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9881 1.6073 7.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 3.2012 7.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 5.0082 4.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 5.3078 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3544 4.1990 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 6.5594 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 3.9697 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0835 1.5236 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 1.1231 4.5911 6.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9172 2.8430 6.5821 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 4 1 0 0 0 0 2 5 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 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 8 40 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 27 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 41 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 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC00944468 $$$$ ZINC00944470 -OEChem-08230709453D 46 50 0 1 0 0 0 0 0999 V2000 -7.9477 5.5494 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4444 5.5024 -0.9819 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2735 5.5530 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7594 6.6896 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3061 6.7871 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6616 5.4275 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3587 4.2874 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3805 3.2076 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 1.8147 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3542 1.0445 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 1.6413 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 0.8632 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 1.4613 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 2.8390 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3084 3.6255 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 3.0425 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 3.8295 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 5.1525 -0.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 -0.3377 0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7171 -1.1590 -0.6858 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 -2.5405 -0.4523 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 -0.5113 -0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5819 -0.9119 -2.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 -1.6500 -3.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9450 -1.2635 -4.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 -0.1578 -5.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3001 0.3713 -3.4376 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8605 4.1950 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3611 6.4799 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4348 4.7042 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1181 5.4975 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7781 6.5472 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2874 7.6087 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7685 7.5134 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 7.0945 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 1.3509 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 -0.2067 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 0.8582 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 3.2903 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 4.6930 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 -0.8165 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3564 -2.5268 -3.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4185 -1.8338 -5.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 0.2858 -5.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1963 3.3571 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1867 4.0524 0.5987 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 28 1 0 0 0 0 2 4 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 1 0 0 0 0 5 34 1 0 0 0 0 5 35 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 28 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 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 19 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 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 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC00944470 $$$$ ZINC00947763 -OEChem-08230709453D 47 49 0 1 0 0 0 0 0999 V2000 -1.8837 1.7661 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 0.3764 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3855 0.2334 -0.9551 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9915 0.4495 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 1.2164 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1451 -1.1743 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8475 -1.7164 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 -3.0082 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 -3.7617 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4179 -3.2254 -2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0766 -1.9298 -2.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 -1.3857 -3.2593 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 -2.1985 -4.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 -3.4035 -4.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0195 -1.6279 -5.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4737 -1.3689 -6.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4529 -0.8584 -7.3401 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5031 -0.7592 -6.7545 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 -1.1864 -5.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5003 -1.2206 -4.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7322 -2.3816 -3.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7377 -2.4077 -2.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5156 -1.2845 -2.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2914 -0.1296 -3.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2838 -0.0895 -4.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9980 1.3634 -5.1826 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 -1.6152 -7.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 2.5257 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5092 1.8948 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 1.8680 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 0.2478 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 -0.3832 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 1.0004 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3968 1.1146 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 2.2346 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -1.1308 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8824 -3.4299 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 -4.7704 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 -3.8142 -3.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -0.4233 -3.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1262 -3.2594 -3.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9176 -3.3068 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3014 -1.3100 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9020 0.7441 -3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0387 -2.6196 -7.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 -0.8840 -7.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 -1.5200 -6.1500 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 3 5 1 0 0 0 0 3 6 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 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 15 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 27 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 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 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > ZINC00947763 $$$$ ZINC00955930 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 -9.3719 -5.6505 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0506 -4.3246 0.4444 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0922 -3.5239 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7487 -3.8228 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7613 -4.5818 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4770 -4.0866 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1725 -2.8297 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1585 -2.0731 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4443 -2.5657 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 -2.3276 0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6630 -0.9674 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 -0.2911 -0.1692 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5166 1.0289 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7015 1.6931 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8608 0.3355 -0.4038 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 1.7706 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 1.1091 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 1.8901 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 1.2612 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 2.0042 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 3.3785 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 4.0171 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 3.2821 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 3.9028 -0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 3.2254 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 3.8252 -0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2126 -6.4019 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4143 -5.6714 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7277 -5.8646 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5894 -2.9027 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8218 -4.1859 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6404 -2.8873 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9981 -5.5593 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7093 -4.6766 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9207 -1.0973 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2122 -1.9753 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1121 -2.9321 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8859 2.7474 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 0.0386 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 0.1918 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 1.5186 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 3.9538 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2759 5.0873 -0.5655 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 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 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 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 16 25 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 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 1 0 0 0 0 25 26 2 0 0 0 0 M END > ZINC00955930 $$$$ ZINC00958728 -OEChem-08230709453D 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 $$$$ ZINC00961056 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 4.0658 -0.1699 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1947 1.2526 1.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 1.9767 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 1.3300 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 2.0649 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 3.4449 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 4.0975 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 3.3607 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 5.4935 -0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7371 6.1306 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 7.4189 0.1703 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2538 7.8586 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2824 6.9602 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 5.4264 0.0560 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5305 9.3091 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8450 9.7744 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1006 11.1246 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0566 12.0196 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 11.5650 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 10.2107 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6896 12.4744 0.8161 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 12.1258 1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4725 10.9966 1.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 13.1390 1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 13.6231 3.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 12.6819 2.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -0.6249 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 -0.4582 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -0.5116 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 0.2512 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 1.5593 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 4.0168 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1297 3.8654 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6972 6.0166 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3474 7.1297 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6632 9.0782 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1194 11.4829 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2620 13.0751 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 9.8557 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7517 13.3555 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3393 13.8597 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 13.2088 3.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0002 14.6627 3.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 13.1021 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 11.6482 2.8938 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 8 1 0 0 0 0 7 9 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 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 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 21 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 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 26 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 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC00961056 $$$$ ZINC00975488 -OEChem-08230709453D 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 $$$$ ZINC00979467 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 2.3984 -2.6792 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 -2.0283 -0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1415 -0.6691 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 0.0170 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 1.3984 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 2.0850 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 1.4039 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 0.0205 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3501 2.1333 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4247 3.4402 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 4.1626 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 3.5805 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 4.3970 -0.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 5.7099 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 5.8877 0.0172 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0091 6.6899 -0.2102 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 6.3418 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3683 7.1319 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6702 6.7885 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9532 5.6492 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 4.8610 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 5.2072 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3513 5.2799 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5956 4.2895 -1.9607 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3587 6.0405 -0.8284 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7102 5.6165 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 -2.3915 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8312 -2.3832 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 -3.7596 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 -0.5271 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 1.9403 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9748 -0.5238 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 2.3586 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 1.4924 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 3.2174 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 4.0634 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7744 7.6183 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1490 8.0140 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4762 7.3994 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1216 3.9804 -2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7982 4.5989 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8829 4.6187 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8391 5.5984 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4232 6.3143 -0.7086 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 12 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 1 0 0 0 0 9 33 1 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 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 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 23 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 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 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > ZINC00979467 $$$$ ZINC00986754 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 1.6978 18.0767 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 16.6376 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 15.7321 0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 14.4036 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 13.9719 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 12.6392 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 11.6537 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 12.1262 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0121 13.4627 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 10.6167 0.0286 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 9.4906 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 10.3095 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 8.1058 0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 7.4274 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 8.0314 0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 5.9547 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 5.2595 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 3.9042 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 3.1671 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 1.7628 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 -1.2338 1.7454 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 3.1064 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0927 3.8475 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 5.2574 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 5.9264 0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 6.2405 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 18.2387 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 18.2492 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 18.7674 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 16.4756 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5802 16.4652 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 14.7037 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6838 12.3374 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0446 13.7794 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0955 7.6240 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2458 5.8136 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2985 3.3878 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 1.2299 -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 -2.1525 1.1776 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 3.6131 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 5.3192 1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1415 6.8668 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 6.7750 1.1939 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 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 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 35 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 36 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 37 1 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 26 27 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > ZINC00986754 $$$$ ZINC00995046 -OEChem-08230709453D 45 47 0 0 0 0 0 0 0999 V2000 4.7204 6.8531 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9575 5.5550 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 5.4014 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 3.9366 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 3.4575 0.0747 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4755 4.3289 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 3.1739 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 3.5706 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 2.8571 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 1.7460 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 1.3502 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 2.0566 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 1.5551 -1.8494 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 6.4397 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 7.0106 0.7763 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0538 6.7572 -1.4284 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 7.7900 -1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 7.9548 -3.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4348 9.0172 -3.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7708 8.6688 -3.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7462 9.6416 -3.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3846 10.9674 -3.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 11.3137 -3.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 10.3379 -3.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3424 11.9256 -3.4582 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7024 11.4964 -3.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7898 6.6489 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 7.3633 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4301 7.4860 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 4.4352 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 3.1639 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.1880 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 0.4847 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 6.3018 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 7.4958 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4085 8.7351 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 8.2489 -3.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 7.0096 -3.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0519 7.6359 -2.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7896 9.3695 -3.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 12.3451 -3.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 10.6070 -3.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9123 10.7823 -4.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8695 11.0219 -2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3628 12.3577 -3.4680 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 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 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 33 1 0 0 0 0 12 13 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 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 18 37 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 25 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 25 26 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC00995046 $$$$ ZINC00996385 -OEChem-08230709453D 47 50 0 1 0 0 0 0 0999 V2000 -6.4173 -1.0957 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6133 -0.3880 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 -0.7668 -1.4032 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3825 -0.2228 -2.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 0.6572 -3.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9827 1.2084 -4.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 0.8842 -4.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1647 0.0114 -3.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0343 -0.5467 -2.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 -1.5018 -1.2243 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2663 -2.2739 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 -0.7679 0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 0.0425 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 1.4206 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 2.1921 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1387 1.5927 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 0.2169 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 -0.5708 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 -2.0460 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4421 -2.7733 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 -4.0931 -0.7985 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2941 -4.6963 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -3.9946 0.9791 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -2.7075 1.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 -6.4552 0.1091 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 -6.6918 1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 -8.1874 1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 -2.1132 -1.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3280 -2.1749 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0311 -0.8096 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4656 -0.8068 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7027 0.6912 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9996 -0.6741 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9046 0.9108 -3.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 1.8935 -4.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.3168 -4.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1142 -0.2373 -3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 -0.8415 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 1.8940 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 3.2686 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 2.2048 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2305 -0.2453 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4968 -6.1943 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 -6.2664 2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 -8.6850 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 -8.6128 0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5007 -8.3300 2.5114 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 37 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 38 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 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 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 42 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 28 1 0 0 0 0 21 22 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > ZINC00996385 $$$$ ZINC00998233 -OEChem-08230709453D 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 $$$$ ZINC01017713 -OEChem-08230709453D 46 48 0 0 0 0 0 0 0999 V2000 1.3998 10.2048 1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 9.5197 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 9.6031 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3758 10.2192 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 8.0736 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1669 7.7504 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 6.4286 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 5.4164 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 5.7492 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 7.0750 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 3.9978 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 3.4668 0.0293 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 2.2133 0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3852 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 2.5100 0.0030 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 -1.1558 -0.6938 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 -0.1017 0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 -2.2006 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5492 -2.7222 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 -2.9732 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 -3.4471 1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1428 -3.6795 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5058 -3.4339 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2091 -2.9550 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 9.7065 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7066 11.2508 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 10.1454 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8462 9.1150 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 10.6490 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8633 9.1047 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 10.1598 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 11.2652 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 9.7311 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 8.5346 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2785 6.1776 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 4.9706 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5181 7.3340 0.0084 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 -0.6252 -2.5521 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 -2.5617 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -2.7956 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9803 -3.6394 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1560 -4.0533 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0213 -3.6158 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7114 -2.7631 -2.1195 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 11 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 38 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 39 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 40 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 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > ZINC01017713 $$$$ ZINC01019908 -OEChem-08230709453D 50 53 0 1 0 0 0 0 0999 V2000 -1.8109 -0.3781 2.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 0.1069 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 1.6752 1.1377 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4348 2.0517 2.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4654 0.9290 3.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 0.0045 1.9891 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5863 0.8212 1.0983 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 1.8259 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 2.6855 -0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 -1.3864 2.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 -2.3044 2.3837 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5539 -1.6104 2.4446 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 -2.8997 2.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 -4.0020 2.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 -5.2740 2.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9274 -5.4495 3.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7270 -4.3549 3.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2756 -3.0776 3.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0616 -2.0002 3.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8374 -1.3150 4.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -1.6522 5.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5415 -0.9581 6.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 0.0797 7.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4484 0.4218 6.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6786 -0.2731 5.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6758 -6.6532 2.4291 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6986 2.3616 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 -0.5710 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7489 -0.0337 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8064 -1.4674 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7105 0.0213 3.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 3.0227 2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 2.0500 3.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 0.3806 4.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 1.3415 3.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 -0.8790 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 -3.8672 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2808 -6.4442 3.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 -4.4952 4.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 -2.4598 5.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7085 -1.2231 7.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2031 0.6243 7.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1028 1.2328 6.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5123 -0.0055 4.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 2.1347 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 3.4397 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 1.9994 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -0.3038 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 -1.6525 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -0.2395 -0.7153 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 1 0 0 0 0 2 28 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 3 27 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 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 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 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 26 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 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 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC01019908 $$$$ ZINC01020569 -OEChem-08230709453D 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-08230709453D 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 $$$$ ZINC01045791 -OEChem-08230709453D 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 $$$$ ZINC01047759 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 2.0410 9.5609 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6615 8.1073 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 7.7529 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 6.4216 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9649 5.4383 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 5.7979 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 7.1307 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 4.0895 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5676 3.1560 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 3.4932 -0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 1.7189 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 0.5691 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 -0.5026 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 -0.0095 -0.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 1.1961 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 -1.9569 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 0.5749 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2631 -0.6053 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9286 0.0017 -0.9454 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5496 1.7442 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 1.7158 -0.6237 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 2.9081 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9502 4.2029 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8029 5.2844 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1557 5.0878 -1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6633 3.8070 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8223 2.7168 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 9.9595 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1265 9.6564 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6068 10.1183 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 8.5180 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 6.1455 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8263 5.0359 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 7.4109 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 3.8257 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 -2.5742 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 -2.1412 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 -2.2072 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 -1.6207 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 4.3578 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4129 6.2867 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8184 5.9379 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7203 3.6603 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2198 1.7174 -1.2287 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 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 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 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 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 > ZINC01047759 $$$$ ZINC01049186 -OEChem-08230709453D 46 48 0 1 0 0 0 0 0999 V2000 1.3960 3.5852 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 2.0553 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 1 0 0 0 0 0 0 0 0 0 0.5883 -0.3548 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 -0.5127 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 -0.5249 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 -0.3544 0.6898 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5697 -0.8609 0.4467 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7842 -1.6089 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1548 -1.5585 -1.3678 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9414 -2.2487 -1.0544 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0730 -2.1501 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0815 -1.5014 0.6992 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3027 -2.8300 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2952 -3.5709 -1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4406 -4.2091 -2.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6116 -4.1070 -1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6220 -3.3624 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4763 -2.7282 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8461 -4.7901 -2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0166 -4.6947 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1640 -5.3282 -1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1513 -6.0660 -2.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9914 -6.1686 -3.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8393 -5.5350 -3.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 3.9463 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8858 3.9367 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 3.9625 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 1.6943 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 1.7038 -0.8972 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 0.0448 -0.1620 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 -1.6026 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6506 -0.1360 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9347 -2.7662 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3899 -3.6467 -2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4339 -4.7852 -3.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5291 -3.2839 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4846 -2.1518 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0265 -4.1226 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0725 -5.2516 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0504 -6.5641 -3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9873 -6.7459 -4.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9341 -5.6164 -3.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 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 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 37 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 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 40 1 0 0 0 0 20 41 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 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 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC01049186 $$$$ ZINC01049187 -OEChem-08230709453D 46 48 0 1 0 0 0 0 0999 V2000 -1.2249 -8.9991 2.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 -8.3105 1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 -6.8674 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 -6.1788 -0.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9544 -6.2590 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 -6.8536 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -4.7248 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 -4.1732 -0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -2.9226 -0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 -2.0833 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4918 -3.2540 0.0157 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -0.6938 0.0094 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 1.0631 -0.5976 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.4725 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 2.1552 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 3.5316 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2450 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 3.5645 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 2.1881 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 5.7276 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1204 6.4435 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 7.8233 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 8.4959 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 7.7907 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 6.4108 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5454 -8.4638 3.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5844 -10.0271 2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1362 -8.9968 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 -8.3127 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4779 -8.8457 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2052 -6.8651 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 -6.3321 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2307 -6.7733 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 -7.9052 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 -6.3630 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 -0.2203 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 1.6032 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 4.0595 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 4.1178 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1251 1.6615 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 5.9195 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0215 8.3791 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1279 9.5758 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 8.3210 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2204 5.8612 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 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 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 37 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 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 40 1 0 0 0 0 20 41 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 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 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC01049187 $$$$ ZINC01049376 -OEChem-08230709453D 45 47 0 0 0 0 0 0 0999 V2000 2.9359 -2.1151 -4.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 -1.6332 -3.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9115 -2.1511 -2.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 -1.7069 -1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 -0.7475 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 -0.2295 -1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 -0.6737 -2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0302 0.9935 -0.0420 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 2.0069 0.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 1.2660 -0.5818 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 0.2963 1.4396 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 -0.7218 1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5654 -1.5778 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 -2.5863 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 -2.7383 1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 -1.8860 2.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1508 -0.8747 2.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 0.2128 4.1379 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 -0.3748 4.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 -1.4134 4.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 -1.8678 4.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4010 -1.2980 5.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7280 -0.2681 6.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 0.1953 5.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6705 -0.3118 0.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9515 -0.8894 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 -1.4922 -5.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 -3.1498 -4.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 -2.0520 -4.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3576 -2.9009 -3.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5600 -2.1085 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 -0.2707 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 0.5934 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 -1.4593 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 -3.2544 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 -3.5250 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3196 -2.0077 3.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 -1.8615 3.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -2.6718 4.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3356 -1.6585 6.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1379 0.1744 7.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0079 0.9995 6.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3680 -0.4549 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8451 -1.9666 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 -0.6871 -0.2377 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 25 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 17 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 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 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 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 25 26 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC01049376 $$$$ ZINC01061296 -OEChem-08230709453D 46 48 0 0 0 0 0 0 0999 V2000 -4.9985 -3.8365 1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9416 -2.9487 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1178 -1.9704 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 -3.8222 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 -2.1776 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4411 -2.8561 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 -2.1563 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 -0.7604 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4876 -0.0821 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6692 -0.7941 0.0338 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 1.0629 -0.5975 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3436 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 2.0547 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 1.6193 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 2.4129 -0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2538 3.7218 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 3.8220 0.0012 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 4.8205 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 5.1946 -1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6432 4.5507 -2.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 4.8904 -3.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 5.8814 -4.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 6.5289 -3.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 6.1855 -2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9406 -3.2142 2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9349 -4.3943 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1605 -4.5334 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0772 -1.3380 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0542 -2.5282 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0599 -1.3481 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 -4.5192 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9593 -4.3800 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9823 -3.1898 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4307 -3.9360 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 -2.6871 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 0.9977 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6137 -0.2706 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 1.8171 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8902 5.6917 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1878 4.4734 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2096 3.7796 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7434 4.3848 -3.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4585 6.1499 -5.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 7.3034 -3.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 6.6917 -1.5558 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 11 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 38 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 39 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 19 1 0 0 0 0 19 20 1 0 0 0 0 19 40 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 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > ZINC01061296 $$$$ ZINC01064517 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 -5.5826 -3.6349 11.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0454 -3.0595 10.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0393 -1.7024 10.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5427 -0.9411 11.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5431 0.4353 11.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0392 1.0794 10.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5304 0.3150 9.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5342 -1.0833 9.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9989 0.9896 7.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0167 2.3582 7.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5585 3.0868 9.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5755 4.3037 9.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0406 2.4290 10.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 3.0916 6.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5101 4.4589 6.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7778 4.7716 5.0597 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 3.0660 4.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 2.4274 5.6437 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9732 2.5500 3.4281 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 3.4075 2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 4.6576 2.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 5.5046 1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2167 5.1073 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 3.8608 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 3.0059 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6849 1.7798 0.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 1.4381 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5275 -4.7216 11.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0072 -3.2920 12.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6228 -3.3299 11.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9360 -1.4337 12.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9356 1.0151 12.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1444 -1.6742 8.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6033 0.4224 7.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8691 5.1573 7.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9988 1.5947 3.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 4.9704 3.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 6.4792 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 5.7725 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 3.5537 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9092 0.4366 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 1.4630 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 2.1540 -1.2221 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 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 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 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 35 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 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 > ZINC01064517 $$$$ ZINC01065246 -OEChem-08230709453D 47 49 0 0 0 0 0 0 0999 V2000 -4.5605 5.6274 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6484 4.4037 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5350 3.5919 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 4.0008 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2446 5.2287 1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3601 6.0392 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 5.6705 2.5722 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8849 6.7489 3.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 4.9558 2.4932 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2343 3.2020 1.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 1.9515 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 1.2081 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8929 1.7030 1.1043 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 1.2455 -0.6418 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 0.1071 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 -0.5237 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 -1.9008 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -2.6553 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 -2.0301 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -2.7911 -0.2162 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 -3.6690 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 -4.3755 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4636 -5.1937 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 -4.2638 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0101 -3.5606 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6359 -4.3838 -0.4563 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4311 6.2627 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5874 4.0843 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6031 2.6382 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2940 6.9953 2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7128 2.1298 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 1.3570 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 -0.4352 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 1.1831 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 0.0610 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 -2.3884 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 -4.4124 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 -3.0741 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 -3.6331 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3178 -5.0388 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 -5.6639 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 -5.9615 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 -3.5197 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -4.8474 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0894 -2.8870 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 -4.3046 -1.5101 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 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 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 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 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 27 1 0 0 0 0 20 21 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 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 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 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01065246 $$$$ ZINC01065348 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 0.0069 0.0039 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 1.5106 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 2.2196 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 3.5993 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0636 4.2840 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 3.5689 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 2.1827 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4328 1.4609 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5577 2.0271 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 3.1273 -0.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8361 1.3180 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0935 1.7180 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1337 0.8504 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8879 -0.3366 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1787 -0.2882 0.3409 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 5.7621 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 6.5261 0.0725 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5841 7.8248 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 9.0415 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 10.2267 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8297 10.2129 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 9.0172 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8201 7.8185 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1957 6.5195 0.0757 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 11.4127 0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4336 12.6011 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 -0.3706 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 -0.3688 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 -0.3387 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 1.6918 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 4.1496 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 4.0931 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 0.5527 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2479 2.6704 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1357 1.1080 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5871 -1.1222 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 9.0551 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3753 11.1449 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 9.0145 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 13.4738 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 12.6277 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 12.6084 1.0322 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 16 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 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 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 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 37 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 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 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 > ZINC01065348 $$$$ ZINC01067893 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 -0.5654 -0.2584 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 0.6441 1.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 0.9502 2.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 0.3943 2.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 0.7063 3.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 1.5731 4.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 2.1318 4.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6175 1.8282 3.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 2.3980 3.5318 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 2.7272 4.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 3.3831 4.8811 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1653 3.6127 6.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 3.1598 7.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 2.3695 6.3971 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4383 4.3498 6.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1287 4.8094 5.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3840 5.5277 5.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1318 6.0135 4.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2984 6.6866 4.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7517 6.8947 5.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0302 6.4248 6.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8362 5.7344 6.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1270 5.2716 7.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9752 4.6038 7.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3682 4.2043 8.5892 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4840 6.6344 8.1971 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7139 7.3490 8.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 -1.2107 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3231 0.1638 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 -0.4167 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 -0.2829 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9023 0.2721 3.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1804 1.8139 5.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0697 2.8080 5.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3248 2.5624 2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7097 3.2504 8.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7589 4.6433 4.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7858 5.8561 3.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8727 7.0594 3.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6760 7.4286 6.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5090 6.8054 7.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9609 7.4467 9.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6098 8.3399 7.8929 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 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 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 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 26 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 > ZINC01067893 $$$$ ZINC01076152 -OEChem-08230709453D 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 $$$$ ZINC01085973 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 12.2991 4.5785 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1199 3.1578 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3060 2.8855 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1416 1.5823 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7904 0.5513 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6082 0.8241 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7691 2.1269 -1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5808 -1.1098 0.8074 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0869 -1.0386 2.1379 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7768 -1.8014 0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3758 -1.7802 -0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0873 -1.2424 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3914 -1.0162 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1178 -0.4839 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5351 -0.1762 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2272 -0.3948 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4990 -0.9321 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1451 0.4045 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 -0.9396 0.1499 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 -0.1088 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1986 -0.8401 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 -0.1856 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 1.1959 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 1.9269 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3289 1.2793 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1464 5.0282 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4843 4.5856 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3963 5.1495 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 3.6909 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5059 1.3696 1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1185 0.0191 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4048 2.3396 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5647 -2.5463 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8458 -1.2567 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5760 -0.3082 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7711 -0.1490 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0373 -1.1068 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 0.9872 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0470 1.0494 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 -1.9190 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9336 -0.7533 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 1.7049 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 3.0056 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2432 1.8508 0.0831 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 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 17 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 2 0 0 0 0 15 18 1 0 0 0 0 16 17 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 18 38 1 0 0 0 0 18 39 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 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 > ZINC01085973 $$$$ ZINC01088902 -OEChem-08230709453D 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 $$$$ ZINC01100539 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 1.9876 -7.2652 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 -6.4098 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 -6.8726 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2219 -8.1311 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5847 -8.2258 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3695 -7.0805 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7908 -5.8300 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4060 -5.7084 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 -4.6499 -0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 -5.0524 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 -4.1579 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9952 -4.6233 -0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 -2.8217 -0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1946 -1.9765 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -0.6567 -0.0180 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 -1.1686 -0.7098 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -2.3857 -0.0063 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4792 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 2.1611 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 3.5403 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2492 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 3.5730 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 2.1939 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 5.6081 0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3559 6.2395 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 -7.4652 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 -8.2072 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1886 -6.7419 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 -9.0252 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0548 -9.1981 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4457 -7.1707 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4116 -4.9463 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 -2.4507 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1881 -0.3537 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 1.6102 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1905 4.0692 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 4.1274 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 1.6685 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 7.3219 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 5.9442 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9002 5.9340 0.9437 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 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 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 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 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 > ZINC01100539 $$$$ ZINC01116534 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 1.9045 4.7494 3.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 5.3714 3.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 5.5290 2.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 5.0525 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 4.4239 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4765 4.2741 2.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 5.2007 0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 5.7267 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 4.8920 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 5.4288 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8788 6.8017 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7916 7.6458 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 7.1164 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3304 8.0142 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7932 7.5495 -0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 9.3497 -0.0901 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5923 10.1953 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 9.8875 -0.1737 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8241 10.8158 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 12.1051 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 11.9323 -0.2066 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 13.3424 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 12.9663 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 11.7245 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 10.4997 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 4.6306 4.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 5.7378 4.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 6.0185 2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 4.0518 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4389 3.7849 2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 3.8209 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5544 4.7748 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8776 7.2121 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 8.7152 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 9.7204 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 13.7653 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 14.0695 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 13.7926 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7618 12.7499 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8098 11.8815 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 11.5561 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4927 9.6507 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 10.2612 0.7320 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 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 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 35 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 19 25 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 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 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC01116534 $$$$ ZINC01116612 -OEChem-08230709453D 46 48 0 0 0 0 0 0 0999 V2000 7.0682 0.3681 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3111 -0.1126 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 -1.6423 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0112 0.4053 -1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8983 0.4105 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 1.7744 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 2.2591 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 1.3714 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 -0.0020 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 -0.4752 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 1.8862 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1443 1.0189 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5145 2.1669 -0.0553 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 3.6696 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 3.1905 -0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 4.9901 -0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 5.2709 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1061 4.3680 0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 6.6766 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3309 7.5705 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 8.8800 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6004 9.3107 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0128 8.4314 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5917 7.1177 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 6.1784 2.1219 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.8618 6.5305 2.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 5.0534 2.1693 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5694 -0.0009 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0900 -0.0103 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0845 1.4578 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7487 -1.9847 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3099 -2.0206 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7893 -2.0113 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0276 1.4951 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0331 0.0270 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4718 0.0629 -2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5025 2.4613 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 3.3242 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 -0.6944 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0206 -1.5391 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -0.0610 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 5.7106 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6743 7.2367 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 9.5717 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9329 10.3380 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6657 8.7741 1.8790 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 4 1 0 0 0 0 2 5 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 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 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 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 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 39 1 0 0 0 0 10 40 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 41 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 42 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 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01116612 $$$$ ZINC01123544 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 -1.6195 -1.2395 -1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 -0.7717 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 -0.0164 1.3610 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 2.0712 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 1.3870 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 -0.0018 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 -0.6911 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 -2.0482 -0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5788 2.0672 -0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6502 3.4075 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 4.2011 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1985 3.5438 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 4.1901 0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 5.6757 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 6.3696 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 7.7444 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 8.4376 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 7.7578 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 6.3808 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5998 5.5287 -2.7101 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 4.0519 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 5.2635 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0936 3.2960 -0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3649 3.9974 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5082 2.9808 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 -1.7947 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 -0.3734 -2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 -1.8835 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 -1.6378 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0959 -0.1277 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 1.8900 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 -0.5431 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 -2.4365 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 5.8307 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 8.2817 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 9.5145 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8186 8.3049 -2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4264 4.6275 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4433 4.6181 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4626 3.5074 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4468 2.3507 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4298 2.3601 -0.9564 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 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 33 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 12 2 0 0 0 0 11 22 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 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 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 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 26 43 1 0 0 0 0 M END > ZINC01123544 $$$$ ZINC01134320 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 -6.8780 0.6359 -7.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0073 1.8113 -7.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3273 1.4653 -5.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 0.7811 -5.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7491 0.5910 -4.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 1.0493 -3.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8218 1.8300 -4.0854 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1582 0.9469 -1.9126 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 0.3039 -1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 -0.1853 -2.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 0.1929 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 -0.5664 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2966 0.1132 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 -0.5832 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 -1.9594 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 -2.6392 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 -1.9421 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -2.6697 -0.2954 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6558 -3.8692 -0.5046 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7468 -2.0698 -0.3539 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3761 0.2561 -6.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 -1.0361 -6.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 -1.5211 -7.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 -0.7236 -8.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4137 0.5615 -8.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1480 1.0552 -7.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6850 0.4869 -6.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2998 0.8503 -8.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2695 -0.2668 -7.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6320 2.6934 -6.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2542 2.0167 -7.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7630 1.3382 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5597 -0.3364 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6483 1.1909 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3103 1.1881 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 -0.0524 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 -2.5036 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -3.7146 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 -1.6579 -5.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 -2.5237 -7.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3298 -1.1059 -9.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2363 1.1797 -9.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 2.0586 -7.8421 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 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 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 12 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 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 2 0 0 0 0 18 20 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 41 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 CHG 2 18 1 20 -1 M END > ZINC01134320 $$$$ ZINC01138442 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 -2.6413 1.3129 2.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0989 0.8780 1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4351 1.0678 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3388 0.4394 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3530 -0.0023 -0.2474 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2307 0.2348 0.9292 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1396 0.3330 -2.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 1.4591 -3.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.3542 -4.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7662 0.1341 -5.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1163 -0.9870 -4.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 -0.8956 -3.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 -2.3053 -2.1368 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1397 1.7286 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 2.9358 -0.3314 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 0.9956 -0.2497 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 1.6288 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 2.7787 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5653 3.4232 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 2.9212 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 1.7499 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 1.0952 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -0.0164 0.9831 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -0.5192 1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 0.0773 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 1.2099 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 4.5575 -2.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 5.1702 -2.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0119 2.3173 2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 0.6227 3.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 1.3132 2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 2.4123 -2.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3293 2.2264 -5.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 0.0572 -6.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2431 -1.9367 -4.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0567 0.0280 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4582 3.1877 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 3.4273 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2431 -1.4197 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4544 -0.3606 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7202 1.6859 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8563 6.0643 -2.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2911 5.4444 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 4.4693 -2.5945 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 14 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 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 35 1 0 0 0 0 12 13 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 36 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 27 1 0 0 0 0 20 21 2 0 0 0 0 20 38 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 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 27 28 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > ZINC01138442 $$$$ ZINC01144449 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 -1.8404 1.4203 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6721 1.5843 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 1.9375 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 3.2639 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 3.5910 2.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 2.5860 3.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 1.2547 3.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 0.9346 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6655 2.9136 4.6759 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2415 4.0738 5.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 4.6112 6.4356 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 5.7434 6.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1415 6.3579 6.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 5.2337 4.8024 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 6.3310 8.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6127 5.7213 8.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0477 6.3415 10.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0596 5.7539 10.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4592 6.3455 12.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8709 7.5267 12.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 8.1253 11.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4473 7.5373 10.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 8.1151 9.8285 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 7.5778 8.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 8.1322 8.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3014 9.2828 12.1812 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 9.8274 13.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 0.6249 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3993 2.3544 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 1.1649 -2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 0.6503 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 2.3798 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 4.0448 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 4.6269 2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 0.4710 3.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 -0.1002 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 2.3290 5.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 7.2690 6.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0634 4.8044 8.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5230 4.8346 10.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2390 5.8900 12.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 7.9835 13.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8506 10.0416 13.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 9.1078 14.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2481 10.7482 13.6366 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 8 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 6 1 0 0 0 0 5 34 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 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 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 38 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 39 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 26 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 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > ZINC01144449 $$$$ ZINC01147960 -OEChem-08230709453D 43 45 0 1 0 0 0 0 0999 V2000 3.1894 5.8781 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 7.3061 -1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 7.5478 0.2332 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8891 6.7811 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 8.9058 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 9.8451 0.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 9.0766 0.8253 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7052 10.3065 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 10.3531 2.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2481 11.5612 2.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6587 12.7494 2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5852 12.6975 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1162 11.4851 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1649 14.0459 2.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6534 15.0739 2.2305 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3201 14.0991 3.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5987 7.4759 0.5851 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 7.5309 2.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6276 7.6066 3.1886 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 7.6407 4.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1831 7.7213 5.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 7.7402 6.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 7.6943 7.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 7.6155 6.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 7.5897 4.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 7.4972 3.4407 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 5.7310 -2.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 5.1702 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 5.7157 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 8.0136 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6634 7.4438 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8403 8.3431 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 9.4362 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0761 11.5965 3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1279 13.6113 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 11.4441 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1196 13.6620 3.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5529 15.1386 3.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0512 13.5746 4.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 7.7628 5.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 7.7972 7.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 7.7153 8.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5277 7.5741 6.5918 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 5 1 0 0 0 0 3 17 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 32 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 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 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 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 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 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 26 1 0 0 0 0 M END > ZINC01147960 $$$$ ZINC01147964 -OEChem-08230709453D 43 45 0 1 0 0 0 0 0999 V2000 3.3483 5.1396 1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8387 6.5858 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 7.3652 -0.0305 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6851 6.8460 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9648 8.7483 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3363 9.6734 0.4605 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1982 8.9571 -0.5101 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 10.2501 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5310 10.6151 -1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0351 11.8877 -1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7339 12.8180 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9141 12.4448 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4102 11.1715 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2758 14.1809 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0135 14.9854 0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1577 14.5802 -1.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 7.4885 -0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 8.1407 -1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 8.3698 -2.2319 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 8.8783 -3.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 9.1706 -4.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 9.6931 -5.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 9.9426 -6.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4161 9.6690 -5.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3155 9.1508 -4.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 8.6597 -2.8454 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6088 4.6074 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2661 5.1306 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 4.6504 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 6.5981 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4354 7.0485 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 8.2071 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7663 9.8956 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6669 12.1712 -2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6790 13.1590 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7777 10.8829 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 14.4745 -2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4609 15.6206 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0424 13.9437 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0588 8.9838 -3.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8673 9.9114 -6.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 10.3506 -7.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 9.8622 -5.7972 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 5 1 0 0 0 0 3 17 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 32 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 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 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 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 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 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 26 1 0 0 0 0 M END > ZINC01147964 $$$$ ZINC01157562 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 -10.8909 7.8564 -1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6943 7.0890 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2659 6.6182 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3132 7.4230 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0035 6.9948 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6433 5.7539 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6017 4.9504 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9110 5.3822 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3187 5.3173 0.0825 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0430 3.9686 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8770 3.3489 0.2403 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 2.0312 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9457 1.3094 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1716 2.6085 0.5087 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 1.3534 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3291 2.0731 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0547 1.3527 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 2.0431 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 1.3482 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 -0.0319 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 -0.7205 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 -0.0406 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -0.7181 0.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3892 -0.0978 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 -0.7479 0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 2.0134 -0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 1.2331 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9240 8.1969 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2225 8.7172 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6662 7.2019 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3627 6.2282 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9189 7.7434 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5940 8.3874 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2600 7.6236 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3242 3.9873 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6575 4.7560 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 5.9583 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0761 0.2473 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3608 3.1435 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1466 3.1136 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -0.5677 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 -1.7910 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5738 1.8849 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8034 0.7267 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 0.4924 -0.9056 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 8 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 6 1 0 0 0 0 5 34 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 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 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 38 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 39 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 26 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 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > ZINC01157562 $$$$ ZINC01161731 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 -1.4532 0.2311 2.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 0.0163 2.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -0.7073 1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 -0.0037 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 -0.7491 -1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 -0.0831 -2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 -0.8020 -3.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 -2.1950 -3.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 -2.8701 -2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 -2.1553 -1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 -2.7938 -0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 -2.1167 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -2.7354 2.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -2.8959 -4.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 -2.1407 -5.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -3.0811 -7.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -4.2801 -6.9878 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 -2.5900 -8.4243 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -3.4577 -9.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7406 -3.0548 -10.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 -3.9147 -11.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 -5.1730 -11.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 -5.5751 -10.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 -4.7209 -9.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 -6.2493 -13.0343 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0606 1.5030 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 0.8263 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9461 -0.7346 3.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 0.7545 3.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 -0.5788 3.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 0.9820 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0722 0.9961 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -0.2881 -4.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 -3.9498 -2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -1.5310 -6.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 -1.4942 -6.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 -1.6351 -8.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 -2.0714 -10.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 -3.6035 -12.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 -6.5578 -10.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 -5.0353 -8.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 1.8878 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 1.8602 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 1.8508 0.9063 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 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 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 14 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 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 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 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 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > ZINC01161731 $$$$ ZINC01161785 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 -1.5015 0.2294 2.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 0.0104 2.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 -0.7126 1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 -0.0082 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 -0.7529 -1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0704 -0.0863 -2.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0606 -0.8045 -3.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 -2.1976 -3.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 -2.8735 -2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -2.1593 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 -2.7986 -0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 -2.1220 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 -2.7413 2.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -2.8979 -4.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0432 -2.1421 -5.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 -3.0819 -7.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 -4.2810 -6.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 -2.5900 -8.4243 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -3.4577 -9.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 -4.7209 -9.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 -5.5735 -10.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 -5.1741 -11.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 -3.9189 -11.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 -3.0592 -10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 -1.3430 -10.7365 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 1.4985 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 0.7523 3.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0282 0.8267 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9979 -0.7348 3.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 -0.5869 3.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4402 0.9745 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 0.9930 -2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0727 -0.2901 -4.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -3.9532 -2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 -1.5295 -6.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 -1.4983 -6.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 -1.6345 -8.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 -5.0352 -8.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 -6.5549 -10.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -5.8443 -12.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 -3.6101 -12.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9309 1.8801 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6131 1.8578 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 1.8474 0.9059 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 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 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 14 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 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 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 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 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > ZINC01161785 $$$$ ZINC01163891 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 -1.4532 0.2311 2.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 0.0164 2.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -0.7073 1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 -0.0036 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 -0.7491 -1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 -0.0831 -2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 -0.8020 -3.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 -2.1950 -3.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 -2.8701 -2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 -2.1553 -1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 -2.7938 -0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 -2.1167 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -2.7354 2.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 -2.8958 -4.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 -2.1407 -5.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -3.0811 -7.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -4.2801 -6.9878 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 -2.5900 -8.4243 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -3.4574 -9.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 -3.0546 -10.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 -3.9145 -11.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 -5.1721 -11.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 -5.5750 -10.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 -4.7204 -9.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1181 -7.1546 -10.4745 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0606 1.5030 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 0.7545 3.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 0.8262 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 -0.7346 3.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 -0.5788 3.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 0.9820 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0722 0.9961 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -0.2881 -4.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -3.9497 -2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -1.5311 -6.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 -1.4942 -6.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 -1.6351 -8.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 -2.0709 -10.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3783 -3.6027 -12.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 -5.8409 -12.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0384 -5.0349 -8.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 1.8878 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 1.8602 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5747 1.8508 0.9063 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 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 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 14 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 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 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 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 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > ZINC01163891 $$$$ ZINC01167651 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 8.9183 -5.6003 1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1433 -5.4156 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 -3.9907 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4595 -3.0365 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0225 -1.7301 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7818 -1.3747 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9870 -2.3346 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4278 -3.6404 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3366 -0.0536 -0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 0.2232 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 -0.6035 -0.0421 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 -0.1804 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4695 1.1173 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1259 1.7972 -0.0016 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 1.8032 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 1.0774 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2771 1.8127 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 1.1255 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6728 1.8231 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 3.2102 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 3.9094 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 3.2171 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 3.8955 0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0899 3.2686 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 3.9225 0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 5.2688 0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7579 5.9105 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 -4.9266 1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2666 -5.3749 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2654 -6.6309 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2865 -6.0893 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7950 -5.6410 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4239 -3.3135 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6444 -0.9855 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0239 -2.0608 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8084 -4.3881 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9780 0.6699 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0023 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5119 0.0458 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6126 1.2909 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6033 3.7488 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 5.5983 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6208 6.9917 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3215 5.6309 -0.7425 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 8 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 6 1 0 0 0 0 5 34 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 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 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 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 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 26 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 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC01167651 $$$$ ZINC01168533 -OEChem-08230709453D 45 49 0 0 0 0 0 0 0999 V2000 2.2939 -7.0176 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 -5.6315 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 -4.8777 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 -5.5056 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 -6.9109 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 -7.6600 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 -7.2490 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 -6.0954 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3398 -5.0365 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -3.7367 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 -3.4297 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 -2.6650 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 -1.0362 0.0101 S 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 -0.0165 1.3622 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 1.9443 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 1.7906 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 3.0382 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 3.1341 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 1.9899 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4824 0.7429 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 0.6286 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2407 -0.4321 -0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7234 -6.0211 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -7.3848 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6127 -8.4877 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -8.6214 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -7.5958 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 -5.1386 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 -3.7994 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 -8.7391 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -2.7630 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -2.7726 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 3.9329 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7524 4.1064 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1426 2.0777 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0988 -0.1439 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0657 -5.7786 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0607 -5.2535 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3592 -7.4047 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0831 -7.5495 -1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6596 -8.2307 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1294 -9.4326 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0916 -9.0496 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6189 -9.2628 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 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 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 31 1 0 0 0 0 7 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 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 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 24 25 1 0 0 0 0 24 38 1 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 25 41 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 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > ZINC01168533 $$$$ ZINC01168720 -OEChem-08230709453D 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 $$$$ ZINC01184482 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 0.4188 -0.1690 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 1.2303 0.6043 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4057 1.9802 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3839 1.3794 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3992 2.1412 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 3.5012 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 4.1072 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4532 3.3440 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 5.4830 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 6.1245 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 7.4142 0.2158 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2650 7.8593 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2967 6.9621 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3971 5.4241 0.1190 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5374 9.3098 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5070 10.2107 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 11.6322 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8140 12.5945 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1313 13.9178 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4565 14.3196 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4780 13.3879 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1761 12.0312 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1685 11.1156 0.6275 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9151 9.8032 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8399 9.0125 0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7734 13.7933 0.8607 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0073 15.1980 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 -0.6485 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 -0.3177 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 -0.6082 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 0.3158 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1567 1.6719 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 4.0937 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 3.8125 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 5.9890 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3615 7.1347 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4809 9.8811 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 12.2900 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3445 14.6570 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6927 15.3695 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5939 15.7102 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5266 15.5709 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0799 15.3843 1.0352 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 9 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 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 26 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 > ZINC01184482 $$$$ ZINC01187301 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 -0.3847 1.7997 -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 -0.8038 3.9228 7.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 4.0551 7.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 3.4196 6.0638 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2049 4.3419 9.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1406 4.2107 9.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 4.6405 10.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 4.5273 11.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5415 4.9372 12.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6805 5.4614 13.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 5.5773 12.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 5.1703 11.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 5.2856 11.4624 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 4.9093 10.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2394 5.0360 10.1089 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 4.8296 12.4981 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3116 5.2733 13.7828 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 1.9215 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7708 0.8020 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 -2.9148 4.4412 8.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 3.8004 8.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 4.1207 10.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 5.7803 14.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 5.9858 13.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3892 5.1323 13.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0731 6.3300 13.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8090 4.6961 14.5589 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 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 > ZINC01187301 $$$$ ZINC01187302 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 -10.6943 7.0890 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2659 6.6182 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3132 7.4230 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0035 6.9948 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6433 5.7539 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6017 4.9504 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9108 5.3826 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3187 5.3173 0.0825 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0430 3.9686 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8770 3.3489 0.2403 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 2.0312 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9457 1.3094 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1716 2.6085 0.5087 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 1.3534 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3291 2.0731 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0547 1.3527 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 2.0431 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 1.3482 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 -0.0319 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 -0.7205 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 -0.0406 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -0.7181 0.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3892 -0.0978 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 -0.7479 0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 2.0134 -0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 1.2331 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8343 7.6357 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3627 6.2282 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9189 7.7434 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5940 8.3874 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2600 7.6236 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3242 3.9873 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6572 4.7567 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 5.9583 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0761 0.2473 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3608 3.1435 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1466 3.1136 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -0.5677 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 -1.7910 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5738 1.8849 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8034 0.7267 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 0.4924 -0.9056 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 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 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 > ZINC01187302 $$$$ ZINC01189243 -OEChem-08230709453D 40 42 0 0 0 0 0 0 0999 V2000 1.8741 -1.8133 5.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -0.9869 5.7094 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 -0.1416 4.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 -0.1105 3.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 0.7437 2.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 1.5785 2.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 1.5498 3.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 0.6881 4.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 2.3891 3.5297 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 2.7144 4.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 3.3703 4.8762 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1831 3.5912 6.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4947 3.1409 7.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 2.3640 6.3951 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4613 4.3237 6.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9165 4.6486 7.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1065 5.3302 7.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8474 5.6914 6.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4008 5.3717 5.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2093 4.6948 5.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1990 5.7616 4.1291 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.2481 6.3634 4.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8068 5.4806 3.0108 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0442 2.4221 1.4682 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 2.3984 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7642 -1.1851 5.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -2.4376 6.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 -2.4477 4.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 -0.7574 3.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 0.7625 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3051 0.6634 5.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 2.7431 2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7327 3.2299 8.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3389 4.3672 8.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4600 5.5824 8.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7779 6.2254 6.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8592 4.4496 4.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 1.3988 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 2.6621 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6749 3.1161 -0.3401 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 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 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 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 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 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC01189243 $$$$ ZINC01192162 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 5.9759 -6.4804 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9981 -5.5986 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3050 -6.0277 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2448 -5.2169 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8790 -3.9762 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5732 -3.5431 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6263 -4.3553 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3039 -3.9198 -0.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 -2.5643 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8414 -1.9611 -0.1275 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7499 -0.6333 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8944 0.1155 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1349 -1.1711 -0.0988 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 0.0256 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 -0.7213 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 -0.0193 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 -0.7382 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4112 -0.0595 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 1.3325 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 2.0492 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 1.3859 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 2.0911 -0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 1.4878 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 2.1627 -0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5810 -0.7523 -0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7877 0.0125 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5048 -7.1213 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4660 -7.0980 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2173 -5.8598 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5940 -6.9957 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2669 -5.5529 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6155 -3.3454 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 -2.5742 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -4.5662 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 1.1886 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 -1.8004 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 -1.8180 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3733 1.8555 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 3.1287 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6447 -0.6611 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8346 0.6542 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 0.6276 -1.2051 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 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 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 > ZINC01192162 $$$$ ZINC01196324 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 2.5139 -2.6673 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 -2.0371 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2119 -0.6781 -0.0132 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 1.3912 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 2.1013 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3896 1.4191 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 0.0318 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5602 2.1097 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 1.3427 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 2.1149 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 1.4947 0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 3.4626 0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 4.1409 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7493 3.6545 0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8465 4.4419 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2115 4.0310 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2231 4.9235 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9763 6.3101 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0226 7.2428 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7402 8.5759 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4228 9.0263 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 8.1482 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6326 6.7674 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6029 5.8256 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 5.9030 0.0549 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 -2.3620 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 -2.3709 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 -3.7499 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 -0.5575 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 3.1812 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 -0.4970 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6239 2.0148 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8051 0.7094 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 0.7190 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 3.9576 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4422 2.9759 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2428 4.5675 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0488 6.9062 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5485 9.2921 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2234 10.0877 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3655 8.5137 0.0681 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 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 10 34 1 0 0 0 0 10 35 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 36 1 0 0 0 0 14 26 1 0 0 0 0 14 15 2 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 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 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 > ZINC01196324 $$$$ ZINC01201658 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 1.8045 16.0251 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4249 15.6530 0.0771 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1448 14.3251 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 13.3980 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 12.0595 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 11.6113 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4616 12.5428 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 13.8975 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 12.1184 0.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7645 13.1248 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 10.1681 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 9.7812 0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 9.2760 0.0486 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 7.9182 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 7.3120 0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 5.9668 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 5.2013 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 3.8523 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 3.1339 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 1.7323 0.0172 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 1.1888 1.7795 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 3.1414 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 3.8530 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 5.2478 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 6.5413 0.0256 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8878 17.1119 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2983 15.6201 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2799 15.6271 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2074 13.7393 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7236 11.3460 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 14.6201 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7462 12.6512 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6555 13.7419 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 13.7491 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 9.5846 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 5.7155 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 3.3125 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1317 1.1749 0.0186 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 2.1228 1.2375 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1438 3.6725 0.0002 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 11 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 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 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 36 1 0 0 0 0 14 26 1 0 0 0 0 14 15 2 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 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 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 > ZINC01201658 $$$$ ZINC01204729 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 0.4981 -2.6992 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 -2.1871 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 -2.6802 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -2.7117 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.6802 -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 1.3772 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 2.0860 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 1.4052 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 0.0239 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 3.4449 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 4.1084 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 5.6000 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 6.0504 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2701 6.4334 0.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 7.8047 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 8.7653 0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 10.0726 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 11.1970 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9746 12.4680 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6065 12.6988 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 11.6227 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 10.3458 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 8.7157 0.0284 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -2.3254 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 -3.7891 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 -2.3478 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 -2.3154 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 -3.7701 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -2.3064 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 -2.3604 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -3.8017 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 -2.3469 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -0.5563 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 1.9049 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 1.9547 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3387 -0.5065 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 3.8170 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 3.8272 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1707 6.0732 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 11.0522 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 13.3095 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2236 13.7087 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 11.7858 0.0613 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 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 40 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 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC01204729 $$$$ ZINC01210341 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 -2.3754 0.0455 0.0260 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 1.1421 2.1181 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 1.4769 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 0.0638 -0.0205 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 -0.3354 -0.0386 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 1.3417 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 2.0474 -0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0464 1.7840 -0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3122 3.1053 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3999 3.9089 -0.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7102 3.5765 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7468 2.6567 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0730 3.1107 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1499 2.2051 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4263 2.6763 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6855 4.0460 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6700 4.9520 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3372 4.5049 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2688 5.4167 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9834 4.9608 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9563 5.8480 -0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2976 7.2356 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 0.6689 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.6785 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 -0.6361 0.0308 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 1.0925 3.1970 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 -1.7438 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 1.1429 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5343 1.5978 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9642 1.1412 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2508 1.9788 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7080 4.3936 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8872 6.0099 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.4787 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8751 7.4705 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3865 7.8339 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 7.4610 0.8583 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 11 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 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 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 22 1 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 2 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 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC01210341 $$$$ ZINC01216873 -OEChem-08230709453D 49 52 0 0 0 0 0 0 0999 V2000 -8.0863 3.9056 14.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8049 2.5715 13.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1135 2.2283 12.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6753 3.2317 11.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9590 2.9150 10.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5486 3.9164 9.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8272 5.2547 10.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5235 5.5936 11.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9615 4.5885 12.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6775 4.9038 13.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8557 3.6087 8.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4533 4.6987 7.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7026 4.1686 6.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5292 2.9748 6.6524 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2238 5.0210 5.8511 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 4.5241 4.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0918 3.3514 4.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 2.8613 2.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 3.5406 2.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9618 4.7111 2.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5587 5.2046 4.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 5.5569 2.2497 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 3.0435 1.2227 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 1.6833 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 1.1572 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 2.0568 -1.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 3.3902 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 3.9394 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6367 4.1510 15.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1401 1.7987 14.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9024 1.1903 12.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7338 1.8855 10.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4882 6.0297 9.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7354 6.6309 11.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9024 5.9331 13.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8074 5.3692 8.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3353 5.2430 7.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2954 5.9785 5.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9200 2.8228 4.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8653 1.9492 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 6.1166 4.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 1.7041 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0967 1.0311 1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 0.1720 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 1.0849 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 3.3834 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 4.0198 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 4.9339 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 3.9964 -0.1178 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 29 1 0 0 0 0 2 3 2 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 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 11 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 35 1 0 0 0 0 11 12 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 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 22 1 0 0 0 0 21 41 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 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 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC01216873 $$$$ ZINC01232573 -OEChem-08230709453D 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 $$$$ ZINC01235178 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 2.3822 5.5371 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 4.1188 1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 4.1598 2.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 3.5753 1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9304 2.2334 1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 1.4422 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 0.0801 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7649 -0.5017 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 0.2964 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 1.6570 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -1.9662 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -2.5418 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -4.2581 -0.0721 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 -4.0333 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 -2.7274 0.5242 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 -4.9799 0.4326 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 -6.2793 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 -6.6225 -0.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -7.2870 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2611 -7.3999 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 -8.3460 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5306 -9.1748 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7968 -9.0646 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 -8.1261 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0069 -8.0090 -2.0340 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1568 -8.8254 -2.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 -7.0962 -2.1715 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6345 6.1620 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 5.9517 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1872 5.5079 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 3.4939 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8385 4.7847 3.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 3.1494 3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 4.5744 3.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 1.8935 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 -0.5349 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 -0.1508 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 2.2753 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 -2.0859 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 -4.7061 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0546 -6.7506 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 -8.4371 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3178 -9.9106 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0124 -9.7145 -1.5189 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 4 1 0 0 0 0 2 31 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 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 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 11 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 38 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 39 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 40 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 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01235178 $$$$ ZINC01332554 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 1.0224 4.0255 1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 3.5234 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 2.0181 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3372 0.0094 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 -1.1763 -0.7626 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1006 -2.1238 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -2.7737 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2961 -2.0657 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 -0.6675 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 0.1224 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 1.4433 -0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0235 -0.6278 -0.0391 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0668 0.8513 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 0.4428 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8162 -0.7324 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4823 1.3837 -0.0613 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 1.0082 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8853 1.7691 -0.0818 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1370 1.2620 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3640 1.9651 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5570 1.2911 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6065 -0.0955 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4259 -0.8153 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2261 -0.1487 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5175 -0.6355 -0.0825 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 3.7027 1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9701 5.1143 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 3.6173 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9001 3.9316 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1222 3.8462 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 -0.2719 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 -2.7068 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 -3.8532 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 -2.5807 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 1.4488 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8647 1.4399 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2432 2.3237 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3608 3.0450 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4799 1.8520 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5574 -0.6075 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4476 -1.8950 -0.1232 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 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 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 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 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 14 36 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 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 M END > ZINC01332554 $$$$ ZINC01366627 -OEChem-08230709453D 55 58 0 0 0 0 0 0 0999 V2000 -6.2046 5.6690 -1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0310 5.5800 -0.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3854 4.3355 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9458 3.2210 -0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2877 1.9628 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0960 1.7882 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4846 0.4525 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2693 0.3428 2.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6948 1.4980 2.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3988 1.3764 3.8808 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3429 2.7305 2.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6623 3.5280 2.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5478 2.9106 1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1848 4.1839 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6870 -1.0192 2.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7609 -1.4672 3.7405 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0295 -1.1482 5.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7052 -1.0032 5.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9858 -0.6701 7.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8096 -1.7950 7.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1339 -1.9400 7.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8534 -2.2731 5.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6618 -2.1728 3.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9482 -1.7942 2.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3242 -3.4062 4.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6168 -3.5092 5.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3058 -4.6650 6.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6917 -5.7192 5.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3933 -5.6199 4.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7061 -4.4712 3.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3834 -6.8474 6.2102 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2676 5.1418 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 6.7164 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7197 5.2168 -2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3262 3.3549 -1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9400 1.1041 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1547 -0.4275 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5246 5.0520 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6959 -0.9642 3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6694 -1.7259 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5859 -0.2129 5.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1488 -1.9385 5.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1183 -0.2018 5.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5422 0.2653 7.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0423 -0.5667 7.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0095 -1.5577 9.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2532 -2.7303 7.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6903 -1.0047 7.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7208 -2.7414 7.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7968 -2.3765 5.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2970 -3.2085 5.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0908 -2.6868 6.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5366 -4.7478 7.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9153 -6.4441 3.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4739 -4.3952 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 3 14 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 15 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 13 1 0 0 0 0 13 14 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > ZINC01366627 $$$$ ZINC01366627 -OEChem-08230709453D 55 58 0 0 0 0 0 0 0999 V2000 -6.2049 5.6690 -1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0312 5.5800 -0.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3860 4.3355 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9470 3.2211 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2895 1.9629 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0975 1.7883 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4865 0.4526 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2708 0.3429 2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6953 1.4980 2.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4003 1.3765 3.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3434 2.7305 2.4866 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5714 0.4060 4.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5487 2.9106 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1861 4.1840 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6894 -1.0191 2.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7634 -1.4681 3.7385 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0317 -1.1496 5.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7072 -1.0058 5.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9875 -0.6732 7.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8119 -1.7978 7.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1364 -1.9417 7.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8562 -2.2743 5.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6648 -2.1743 3.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9511 -1.7957 2.4972 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3279 -3.4082 4.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6205 -3.5117 5.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3101 -4.6680 6.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6968 -5.7223 5.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3984 -5.6225 4.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7106 -4.4733 3.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3891 -6.8510 6.2055 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2681 5.1414 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 6.7164 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7203 5.2172 -2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3274 3.3550 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9425 1.1042 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1570 -0.4274 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5261 5.0521 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6982 -0.9636 3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6723 -1.7254 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5875 -0.2140 5.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1514 -1.9414 5.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1199 -0.2046 5.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5433 0.2626 7.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0438 -0.5706 7.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0116 -1.5609 9.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2561 -2.7335 7.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6922 -1.0060 7.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7237 -2.7429 7.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7998 -2.3768 5.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3004 -3.2100 5.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0939 -2.6892 6.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5409 -4.7511 7.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9210 -6.4468 3.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4784 -4.3970 2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 3 14 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 37 1 0 0 0 0 7 8 1 0 0 0 0 8 15 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > ZINC01366627 $$$$ ZINC01366780 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 -5.8045 2.0923 -8.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8795 1.7396 -7.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1038 2.4501 -6.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2853 3.4686 -6.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 4.1945 -5.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5043 3.9210 -4.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 2.8930 -4.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1303 2.1584 -5.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 2.6118 -2.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5373 3.3557 -1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7364 4.3834 -2.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0323 5.0434 -1.6783 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7215 4.6449 -3.7417 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 4.7288 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5127 3.0877 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4037 2.1837 -0.0835 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 0.7341 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 0.2609 1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 0.1491 1.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1612 -0.3174 3.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9996 -0.6393 3.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 -0.2903 2.5754 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1891 2.6856 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 3.8884 0.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 1.7826 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 2.0915 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 1.0400 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 -0.2300 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 -0.0007 0.4594 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4710 1.4500 -9.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1038 3.1327 -8.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7813 1.9632 -8.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2723 3.6879 -7.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 4.9787 -6.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7655 1.3685 -4.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9553 1.8290 -2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4535 2.6274 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3792 4.0270 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 0.4934 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 0.2382 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0304 0.4179 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1045 -0.4197 3.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 -1.0103 4.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 3.1150 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 1.2198 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 -1.1575 0.8265 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 8 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 6 1 0 0 0 0 5 34 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 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 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 23 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 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 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC01366780 $$$$ ZINC01390118 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 -1.3157 2.0611 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 1.2990 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 1.9637 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 0.5752 -0.0172 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 -0.6851 -0.0125 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 1.3423 -2.1488 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 -2.6789 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 -4.0465 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7194 -4.8923 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 -4.3735 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 -3.0079 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 3.3488 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5731 4.1496 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 3.8331 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 5.6429 0.0043 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 5.9269 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5587 4.8533 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9191 5.0785 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4172 6.3727 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5587 7.4493 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1765 7.2392 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2527 8.3856 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0519 8.1983 0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7387 9.6427 0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 10.7240 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6239 2.2396 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 3.0152 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 1.4797 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 -2.0199 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 -4.4580 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 -5.9622 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -5.0392 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 -2.6043 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3879 3.4895 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4137 3.4680 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1793 3.8422 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6012 4.2413 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4845 6.5372 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9526 8.4549 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 10.6564 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1531 10.6469 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2926 11.6804 0.0238 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 13 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 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 33 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 15 36 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 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 25 26 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 > ZINC01390118 $$$$ ZINC01406164 -OEChem-08230709453D 45 47 0 0 0 0 0 0 0999 V2000 4.0902 13.5263 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 13.1837 -1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 13.2599 -3.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 14.1807 -1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 11.7893 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 11.4782 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6093 10.1991 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 9.2314 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 9.5413 -2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 10.8215 -2.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 7.8371 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 7.7259 -0.7551 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 6.0590 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 5.6748 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7668 4.0072 0.0416 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 4.0184 1.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5444 3.4933 -1.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 3.1302 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 1.7527 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 1.1749 1.7849 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 3.1642 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 3.8534 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 5.2418 0.0437 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8836 12.8160 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 14.5348 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8543 13.4720 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 13.0159 -3.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5053 14.2685 -3.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 12.5497 -3.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4935 14.1264 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 15.1892 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 13.9367 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 12.2343 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 9.9560 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 8.7841 -2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5994 11.0647 -3.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 7.6101 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5705 7.1222 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 6.3717 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 1.2017 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 2.1164 1.2560 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 3.7112 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 5.6757 0.3441 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 11 39 1 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 40 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 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 24 45 1 0 0 0 0 M END > ZINC01406164 $$$$ ZINC01421769 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 -0.4640 -9.0905 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 -8.8159 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3549 -8.3065 0.3132 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 -9.2383 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 -9.4654 1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -6.9297 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 -6.4468 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -5.0886 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 -4.2052 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7544 -4.6878 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -6.0464 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -2.8276 -0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4329 -2.0224 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 -0.7071 -0.8821 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5059 -0.0935 -1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 -0.8404 -2.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 -2.4900 -1.8075 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 1.3853 -1.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 2.1537 -1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 3.5299 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 4.0959 -2.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 3.3451 -2.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 2.0313 -2.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -9.4695 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 -8.1666 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 -9.8312 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0623 -9.7398 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6799 -8.0753 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 -10.1882 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3413 -8.8199 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 -10.1586 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 -8.5155 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 -9.8837 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 -7.1338 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1376 -4.7131 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 -4.0006 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 -6.4219 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 -2.4368 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 -0.5221 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1963 1.6852 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 4.1552 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3856 5.1695 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 1.4500 -3.0783 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 6 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 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 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 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 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 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 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 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 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 23 43 1 0 0 0 0 M END > ZINC01421769 $$$$ ZINC01448451 -OEChem-08230709453D 52 55 0 1 0 0 0 0 0999 V2000 -2.0414 -6.7942 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 -6.5047 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1951 -7.2094 0.2074 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8946 -6.5520 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 -5.0900 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 -5.0384 0.1488 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2873 -5.0925 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 -6.5166 1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 -6.9994 2.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 -3.9297 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -4.1950 0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 -2.6434 0.1497 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 -1.6129 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4637 -1.7636 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3939 -0.7459 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0752 0.4248 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8231 0.5864 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8848 -0.4322 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2896 -0.2319 -1.3418 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 -1.1729 -2.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -1.9313 -3.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 -2.6632 -4.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 -2.6509 -5.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 -1.9015 -4.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 -1.1629 -3.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 -8.7389 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9698 -6.8348 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 -6.1066 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 -7.8196 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4241 -6.6625 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 -6.5348 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 -7.0884 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2015 -4.9021 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 -4.3662 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 -4.4167 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 -4.8822 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -2.4312 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 -2.6763 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3724 -0.8652 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8056 1.2167 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 1.5035 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 -1.9449 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 -3.2495 -4.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -3.2276 -6.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 -1.8943 -5.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 -0.5780 -3.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 -9.0752 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -9.1195 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -9.1116 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 -6.7312 -1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 -7.8589 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 -6.1497 -1.2366 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 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 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 37 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 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 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 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 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > ZINC01448451 $$$$ ZINC01504555 -OEChem-08230709453D 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 $$$$ ZINC01507497 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 -1.0455 6.1779 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 5.6658 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 6.1262 1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 4.1599 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 3.5102 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 2.1314 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 1.3934 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 2.0535 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 3.4326 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -0.0887 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 -0.8163 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 -2.4798 0.0694 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -2.0379 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 -0.7196 0.0783 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 -2.8623 0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -4.2012 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9739 -4.6872 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2768 -5.0787 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -4.9613 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3689 -5.7870 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 -6.7227 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5319 -6.8407 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4197 -6.0246 -1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 -6.1515 -2.1037 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4457 -7.0529 -2.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 -5.3546 -2.1483 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0804 7.2671 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 5.8499 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 5.7816 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 6.0621 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4724 5.7614 2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 7.2154 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0256 5.7299 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 4.0831 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 1.6252 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3003 1.4868 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 3.9451 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2895 -0.4795 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1286 -2.4745 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1624 -4.2282 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 -5.6998 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3733 -7.3635 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6437 -7.5730 -1.8703 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 14 2 0 0 0 0 13 15 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 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 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01507497 $$$$ ZINC01509338 -OEChem-08230709453D 46 48 0 0 0 0 0 0 0999 V2000 7.8463 -10.7462 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8605 -9.8599 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8038 -10.7388 -1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6661 -8.9412 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8512 -7.5703 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7611 -6.7242 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -7.2535 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2915 -8.6356 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3889 -9.4721 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -6.3494 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 -6.8644 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 -5.3615 -0.0154 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 -4.2132 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 -5.0355 -0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -2.8251 -0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 -2.1660 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 -2.7869 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2196 -0.6861 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -0.0040 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3734 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 2.0883 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 1.4040 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4199 0.0265 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 3.5619 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 4.1552 -0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 4.3313 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 -11.3393 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7102 -11.4106 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8867 -10.1200 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7749 -9.2667 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8140 -10.1074 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6677 -11.4033 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8895 -11.3320 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8506 -7.1614 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 -5.6541 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2948 -9.0512 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 -10.5431 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 -7.8942 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2473 -2.3296 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -0.5564 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 1.9009 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 1.9551 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -0.5023 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2283 3.6944 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 5.0288 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 4.8845 1.0541 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 14 2 0 0 0 0 13 15 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 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 24 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC01509338 $$$$ ZINC01509512 -OEChem-08230709453D 40 42 0 0 0 0 0 0 0999 V2000 0.0447 -0.5071 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6408 0.4825 1.9962 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 0.6585 1.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 -0.1036 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 0.0765 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6642 1.0184 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0554 1.7841 2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 1.6080 2.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 2.3695 3.4361 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 2.8421 4.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 3.6862 5.4267 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2336 4.0573 6.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6086 3.4814 6.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4986 2.4888 4.8883 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8285 4.9848 7.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7094 5.2779 8.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 6.1423 9.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 6.7386 9.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 6.4525 8.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 5.5852 7.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 7.0889 8.3293 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9796 6.8204 7.3414 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5113 7.9238 9.2821 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6877 7.5974 10.3949 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 7.8463 11.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 -1.4802 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 -0.5455 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 -0.2503 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 -0.8393 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4173 -0.5195 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7150 1.1527 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 2.5169 2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 2.5616 3.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4458 3.6387 6.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6858 4.8176 8.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9995 6.3674 10.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8722 5.3613 6.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 8.5501 12.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5425 8.2678 11.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 6.9109 11.9446 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 10 1 0 0 0 0 9 33 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 34 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 24 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC01509512 $$$$ ZINC01510144 -OEChem-08230709453D 41 43 0 0 0 0 0 0 0999 V2000 -1.4275 7.6493 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 6.1271 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 5.5200 0.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 4.1619 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 3.5087 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 2.1305 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 1.3936 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 2.0526 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 3.4309 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -0.0887 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 -0.8161 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -2.4796 0.0694 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -2.0379 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -0.7194 0.0783 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 -2.8623 0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 -4.2013 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 -4.6872 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2767 -5.0789 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 -4.9615 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 -5.7872 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 -6.7229 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5317 -6.8409 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4195 -6.0248 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 -6.1517 -2.1036 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4455 -7.0531 -2.9201 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 -5.3547 -2.1482 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8677 7.9415 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 7.9783 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 8.1123 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 5.8348 -0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 5.7980 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 4.0802 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 1.6229 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 1.4846 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 3.9420 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2893 -0.4792 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 -2.4746 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1621 -4.2286 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 -5.7002 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3731 -7.3637 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 -7.5732 -1.8701 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 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 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01510144 $$$$ ZINC01512066 -OEChem-08230709453D 40 42 0 0 0 0 0 0 0999 V2000 -0.3274 6.2053 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 5.6658 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 4.1599 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 3.5102 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 2.1314 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 1.3934 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 2.0535 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 3.4326 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -0.0887 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 -0.8163 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 -2.4798 0.0694 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -2.0379 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 -0.7196 0.0783 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 -2.8623 0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -4.2012 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9739 -4.6872 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2768 -5.0787 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -4.9613 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3689 -5.7870 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 -6.7227 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5319 -6.8407 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4197 -6.0246 -1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 -6.1515 -2.1037 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4457 -7.0529 -2.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 -5.3546 -2.1483 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5664 5.8816 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 5.8240 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 7.2945 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 5.9894 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5944 6.0470 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 4.0831 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 1.6252 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3003 1.4868 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 3.9451 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2895 -0.4795 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1286 -2.4745 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1624 -4.2282 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 -5.6998 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3733 -7.3635 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6437 -7.5730 -1.8703 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 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 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 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 CHG 2 23 1 25 -1 M END > ZINC01512066 $$$$ ZINC01515989 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 10.0678 -3.1916 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1283 -4.0589 -0.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8508 -3.6071 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8882 -4.3987 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5909 -3.9405 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -2.6871 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2130 -1.8979 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 -2.3549 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 -2.2218 -0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 -0.8694 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 -0.2243 0.1597 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 1.0930 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 1.7876 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 0.4628 0.3916 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 1.7995 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 1.1078 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 1.8560 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 1.1961 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6269 1.9061 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6108 3.2792 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4149 3.9503 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2118 3.2452 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 3.8962 0.5989 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 3.2505 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1693 3.8767 0.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 5.2963 0.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6805 5.9522 0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1369 -2.2576 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0458 -3.6721 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7373 -2.9837 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1535 -5.3734 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -4.5567 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9477 -0.9248 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2615 -1.7391 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 -2.8462 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 2.8449 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 0.0386 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 0.1273 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 1.3947 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5408 3.8278 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 7.0204 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1868 5.7941 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2881 5.5426 1.4905 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 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 26 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 > ZINC01515989 $$$$ ZINC01518111 -OEChem-08230709453D 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 $$$$ ZINC01636431 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 -5.0646 -2.8863 -2.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5493 -1.5282 -2.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 -1.7261 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 -1.6333 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3275 -1.8101 1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 -2.0845 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4679 -2.1833 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 -2.0068 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 -2.1058 -2.7144 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9665 -1.1061 -3.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 -1.0688 -4.3528 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -0.0307 -4.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 1.0147 -3.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 0.4185 -2.4850 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 2.2259 -3.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 3.1027 -3.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 2.3890 -5.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 3.5391 -5.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 3.6699 -6.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4884 2.6613 -7.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 1.5093 -7.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 1.3610 -6.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 0.1363 -5.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2224 -0.7446 -6.8067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -2.4829 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -3.0259 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6472 -2.7521 -3.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 -3.5446 -3.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6941 -3.3298 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3929 -0.8997 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9921 -1.0461 -3.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2051 -1.4188 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7292 -1.7333 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 -2.2219 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 -2.8771 -3.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7987 4.3290 -4.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 4.5640 -6.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 2.7729 -8.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 0.7262 -8.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 -3.2264 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 -1.5692 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 -3.3488 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 -2.2429 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -3.8727 1.1244 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 25 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 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 23 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 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 39 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 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > ZINC01636431 $$$$ ZINC01656638 -OEChem-08230709453D 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 $$$$ ZINC01694167 -OEChem-08230709453D 45 47 0 0 0 0 0 0 0999 V2000 3.5438 11.3744 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 12.1372 -0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 11.4458 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 10.0620 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 9.3560 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 10.0338 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2334 11.4276 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 12.1287 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 13.4853 -0.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3291 14.1200 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4869 9.2808 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 7.9861 -0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 7.2705 -0.1299 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 5.9261 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1328 5.0516 -0.0279 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4869 5.2701 0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 3.8750 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3235 3.1704 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 1.7790 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 1.0757 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5766 1.7557 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5770 3.1723 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 3.8500 -1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 3.1394 -2.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 1.7461 -2.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6877 1.0559 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 10.8092 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 10.6857 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 12.0465 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 9.5367 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 8.2791 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 11.9558 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 15.1993 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8513 13.7606 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9159 13.8841 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4277 9.8064 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5214 7.7426 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6565 5.7679 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0076 3.7044 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9853 1.2481 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 -0.0040 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 4.9296 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 3.6633 -3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 1.2060 -3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 -0.0240 -1.5902 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 11 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 1 0 0 0 0 10 33 1 0 0 0 0 10 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 13 1 0 0 0 0 13 14 1 0 0 0 0 13 37 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 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 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 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC01694167 $$$$ ZINC01788846 -OEChem-08230709453D 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 $$$$ ZINC01791011 -OEChem-08230709453D 42 44 0 0 0 0 0 0 0999 V2000 -2.3686 9.9542 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5485 8.4349 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 7.7589 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3559 6.2395 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 5.6082 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2492 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 3.5730 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 2.1939 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4792 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 2.1611 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 3.5403 0.0331 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 -1.1685 -0.7098 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -2.3857 -0.0055 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -1.9765 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 -0.6568 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 -2.8218 -0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 -4.1580 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 -4.6235 -0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2822 -5.0507 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2458 -6.4160 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5788 -6.8550 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 -5.7527 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5757 -4.6675 -0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 10.2502 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8244 10.2592 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 10.4358 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1102 8.1389 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0928 8.1299 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 8.0548 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6318 8.0638 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 5.9436 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9002 5.9346 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 4.1274 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 1.6685 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 1.6102 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1905 4.0692 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -0.3536 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1919 -2.4508 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -7.0373 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 -7.8809 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4406 -5.7477 -0.0893 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 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 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 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 36 1 0 0 0 0 11 37 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 38 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 39 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 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 > ZINC01791011 $$$$ ZINC01791470 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 -0.5722 1.8932 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 1.5155 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7303 2.0254 2.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 1.7758 3.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 1.0560 3.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3048 0.8031 4.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 1.2659 5.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 1.9840 5.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 2.2494 4.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2721 3.0257 4.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 3.4904 5.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3323 4.3193 4.4365 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 3.9643 2.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7003 3.2799 2.9753 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4078 4.3193 1.5629 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5502 5.0344 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0568 5.3686 2.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1871 5.4123 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5423 5.1470 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1422 5.5023 -2.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3801 6.1209 -2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0244 6.3868 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4383 6.0309 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1444 6.3156 1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3481 7.0493 -0.9224 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.9249 7.2476 -1.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8604 7.3960 0.1268 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6353 2.9785 -0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 1.5042 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5733 1.4659 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 0.4302 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 1.9428 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 0.6919 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 0.2413 4.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 1.0644 6.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 2.3431 6.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 3.3862 6.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0036 4.0527 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 4.6649 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6446 5.2976 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8455 6.3971 -3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8712 7.3105 1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2224 6.2680 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8503 5.5743 2.3246 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 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 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 37 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 38 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 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 25 1 0 0 0 0 23 24 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01791470 $$$$ ZINC01924305 -OEChem-08230709453D 47 50 0 1 0 0 0 0 0999 V2000 9.6961 11.0578 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8999 9.7784 1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5385 8.5642 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8117 7.3882 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4447 7.4228 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8006 8.6402 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5344 9.8194 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8404 11.1425 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4161 8.6787 0.6326 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7786 7.6072 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4152 6.6481 -0.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 7.6009 0.0227 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8529 8.1331 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 8.2918 -1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6774 5.8924 0.0222 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 6.1762 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 7.3465 0.0711 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 7.1922 0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 5.9053 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 5.2228 0.0647 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 3.8390 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 3.1489 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 1.7696 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 1.0601 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 1.7245 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 3.1224 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 3.8582 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 5.2101 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0315 11.2952 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 11.8680 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5617 10.9353 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6071 8.5345 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3133 6.4416 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8775 6.5039 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5294 11.5372 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 11.8446 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9647 11.0026 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9150 9.4765 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 8.2872 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 9.3207 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 7.7596 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1283 3.6918 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1376 1.2371 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0242 -0.0197 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1255 1.1685 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 3.3270 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 5.7625 0.1249 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 34 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 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 39 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 28 1 0 0 0 0 19 20 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 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 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 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC01924305 $$$$ ZINC01924429 -OEChem-08230709453D 47 50 0 1 0 0 0 0 0999 V2000 -9.9894 6.9521 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4828 6.9312 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8030 5.7586 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4224 5.7363 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7169 6.8931 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4024 8.0704 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7833 8.0847 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 6.8737 0.6298 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6684 5.7761 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2921 4.7760 -0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 5.7913 0.0633 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7341 6.3264 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 6.4926 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5461 4.0914 0.0432 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 4.3996 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 5.5782 0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 5.4418 0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 4.1592 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 3.4600 0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 2.0760 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 1.3689 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 -0.0104 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 -0.7029 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 -0.0215 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3896 1.3765 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 2.1301 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 3.4815 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9698 1.4075 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3278 7.2043 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3576 7.6972 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3723 5.9697 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3523 4.8594 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8920 4.8200 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8565 8.9728 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3171 8.9989 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 7.6503 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 7.5164 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6903 6.5037 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 5.9575 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 1.8985 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 -0.5561 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 -1.7828 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -0.5644 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5259 4.0469 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2833 1.2439 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 2.0089 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 0.4470 0.4880 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 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 18 27 1 0 0 0 0 18 19 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 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 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC01924429 $$$$ ZINC01951330 -OEChem-08230709453D 42 44 0 0 0 0 0 0 0999 V2000 6.9999 5.9731 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9441 4.7987 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1421 4.9842 -0.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4567 3.5422 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1264 3.2163 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9874 1.8631 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3504 1.2964 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2280 2.3915 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5990 2.1676 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0856 0.8773 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2178 -0.2040 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8543 -0.0012 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7259 1.1117 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 1.7713 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 1.0466 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 1.6828 -0.0003 N 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 -1.1873 1.6238 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.8399 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 0.8681 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -0.5285 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6272 -1.2288 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 -0.5493 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8576 0.8371 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 1.5474 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9965 -1.2406 0.0228 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7824 6.2510 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4608 6.8166 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0736 5.7013 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3119 3.9255 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2832 3.0033 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1521 0.7076 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6117 -1.2096 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1802 -0.8450 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 0.0318 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 2.8512 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 -0.0333 -0.0205 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 -1.4992 -1.0587 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 -2.3087 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8018 1.3613 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 2.6273 0.0346 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 > ZINC01951330 $$$$ ZINC01960702 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 0.7746 -6.3116 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 -7.0675 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7998 -6.4564 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -5.0871 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 -4.3253 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 -4.9422 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1866 -2.9383 -0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1064 -2.1324 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 -2.6116 -0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 -0.6358 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -0.0049 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.3524 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 2.0604 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 3.4251 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 4.1177 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 3.4090 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 2.0224 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 4.0859 -0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 5.4252 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 5.9913 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2636 6.2047 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 5.5863 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 6.3283 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 7.7790 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 8.3749 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 7.7037 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 -4.3200 1.4924 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 -6.7922 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 -8.1375 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 -7.0495 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 -4.3523 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0755 -2.5573 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8272 -0.3374 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 -0.3328 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1202 1.5253 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 3.9686 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 1.4673 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 6.3096 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 5.8408 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 8.3456 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 7.8131 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 8.1894 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1631 9.4482 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 8.0247 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 7.9999 0.6339 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 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 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 10 34 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 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 22 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 37 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 2 0 0 0 0 22 23 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 25 1 0 0 0 0 24 40 1 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 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC01960702 $$$$ ZINC02057030 -OEChem-08230709453D 46 49 0 1 0 0 0 0 0999 V2000 -8.1027 -5.0665 3.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8872 -4.1676 2.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1943 -3.1795 1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9787 -2.2807 1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3420 -1.1117 0.1405 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8181 -0.2290 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6648 0.7559 -0.7970 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 1.4157 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 1.0543 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 0.0619 0.9190 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 -0.5573 0.9206 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 1.7875 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 1.1209 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 1.8432 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 3.2271 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 3.9038 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 3.1949 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 3.8454 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2819 3.7461 -1.2148 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3002 4.0634 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3117 2.4174 -1.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7035 4.6601 -2.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 5.8839 -1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 6.7204 -2.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 6.3370 -4.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 5.1155 -4.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 4.2772 -3.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9597 -4.4531 3.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3304 -5.6163 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8839 -5.7704 3.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0301 -4.7810 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6594 -3.6179 3.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0513 -2.5661 1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4220 -3.7293 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1217 -2.8940 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7510 -1.7309 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 0.0412 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 1.3248 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 3.7819 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 4.9837 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7869 4.3534 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 6.1850 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 7.6745 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 6.9917 -4.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 4.8160 -5.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1245 3.3228 -3.8780 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 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 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 8 21 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 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 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 26 2 0 0 0 0 25 44 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 > ZINC02057030 $$$$ ZINC02091536 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 -5.6918 0.4448 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1245 1.8409 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8134 2.9886 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9719 4.0378 0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 3.6262 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 2.2164 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 1.4992 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 2.1876 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 1.4618 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 2.1836 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 3.5935 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 4.2283 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 4.2534 0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 3.5977 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 4.3034 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 1.4811 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 1.2517 -1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 0.5492 -1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 0.2604 -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 6.0906 -0.3254 -2.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4758 -1.2031 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7370 -1.7657 -1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6205 -1.4471 -2.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2429 -0.5693 -3.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9802 -0.0071 -3.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 1.0956 -4.9395 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -0.0448 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8375 0.1144 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9996 -0.2300 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6485 0.4400 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8909 3.0617 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 0.4193 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4636 5.3833 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 2.0961 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 0.5214 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1512 0.6367 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 2.2114 -1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 0.4136 -3.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7883 -1.4489 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0352 -2.4518 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6077 -1.8849 -2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9353 -0.3223 -4.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -0.4146 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 -0.4238 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -0.3856 -0.5235 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 > ZINC02091536 $$$$ ZINC02092107 -OEChem-08230709453D 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 $$$$ ZINC02094074 -OEChem-08230709453D 49 52 0 0 0 0 0 0 0999 V2000 -0.0959 1.0132 -5.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 -0.3784 -5.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 -1.5313 -5.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -2.5738 -4.9331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -2.1523 -3.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0399 -0.7428 -3.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0336 -0.0165 -2.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -0.6953 -1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 0.0403 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 -0.6724 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 -2.0826 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 -2.7092 2.1432 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 -2.7515 -0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -2.1052 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 -2.8199 -2.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 0.0404 2.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 0.2606 2.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 0.9734 4.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 1.2756 4.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5764 1.2752 4.8706 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 1.8531 6.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5695 2.7418 6.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5725 3.3148 7.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5677 2.9958 8.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5669 2.1068 8.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 1.5336 7.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5494 0.6646 6.7155 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 1.5470 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 -1.6449 -7.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 1.3647 -5.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6233 0.9994 -6.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 1.6820 -4.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 1.0631 -2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 -3.8995 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5574 -0.5643 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 1.0038 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 0.8653 2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 -0.7027 3.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 1.0920 4.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 2.9886 5.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7935 4.0094 8.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5643 3.4419 9.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3425 1.8594 9.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 1.9259 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5492 1.9146 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 1.8903 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 -2.6969 -7.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 -1.1736 -7.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 -1.1463 -7.6988 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 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 29 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 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC02094074 $$$$ ZINC02095893 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 -0.0465 0.9707 -5.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 -0.4195 -5.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 -1.5743 -5.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 -2.6146 -4.9164 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -2.1897 -3.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 -0.7801 -3.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 -0.0507 -2.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -0.7264 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 0.0125 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -0.6973 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0344 -2.1077 1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 -2.7317 2.1606 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 -2.7797 -0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -2.1363 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -2.8543 -2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 0.0190 2.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 0.2479 2.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 0.9641 4.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 1.2622 4.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5792 1.2735 4.8695 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 1.8514 6.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 1.5400 7.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5756 2.1067 8.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 2.9936 8.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 3.3099 7.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5733 2.7410 6.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 3.5508 9.8968 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 1.5193 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 1.2966 -5.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 1.6540 -4.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 0.9670 -6.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 -1.6585 -6.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 1.0290 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 -3.9339 -2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 -0.5865 3.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 0.9794 2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 0.8534 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 -0.7126 3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4196 1.0959 4.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3667 0.8518 6.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3546 1.8610 9.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 4.0016 8.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 2.9877 5.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 1.8922 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 1.8877 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 1.8679 0.9148 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 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 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC02095893 $$$$ ZINC02096271 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 -0.0462 0.9708 -5.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 -0.4194 -5.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 -1.5741 -5.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 -2.6145 -4.9164 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -2.1896 -3.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 -0.7801 -3.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 -0.0507 -2.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -0.7264 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 0.0124 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -0.6974 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 -2.1078 1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 -2.7318 2.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 -2.7797 -0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -2.1363 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -2.8542 -2.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 0.0189 2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 0.2488 2.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 0.9651 4.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 1.2623 4.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5764 1.2753 4.8705 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 1.8528 6.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 1.5421 7.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5719 2.1092 8.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5709 2.9940 8.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5696 3.3106 7.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5693 2.7415 6.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 4.1757 8.1151 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 1.5193 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 1.2968 -5.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 1.6541 -4.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 0.9671 -6.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 -1.6583 -6.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 1.0290 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 -3.9339 -2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 -0.5870 3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 0.9790 2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 0.8547 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 -0.7113 3.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4171 1.0982 4.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 0.8546 6.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 1.8645 9.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 3.4393 9.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 2.9880 5.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 1.8921 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 1.8877 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 1.8679 0.9149 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 27 1 0 0 0 0 26 43 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 > ZINC02096271 $$$$ ZINC02103274 -OEChem-08230709453D 41 43 0 0 0 0 0 0 0999 V2000 -8.6615 -4.9859 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2860 -4.3235 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4564 -2.8058 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1510 -2.1771 0.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1245 -0.8328 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1637 -0.2032 0.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8344 -0.1259 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8050 1.2689 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5989 1.9255 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4096 1.2027 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4354 -0.1861 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6376 -0.8489 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8706 0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0967 3.0022 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 3.3885 -1.3588 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 3.7718 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 3.3560 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 4.5542 -0.2932 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 5.6231 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 5.0047 -1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6815 5.6437 -2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 6.8097 -2.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 7.3948 -2.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 6.7951 -2.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1753 -4.6231 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2490 -4.7394 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5402 -6.0671 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7722 -4.6862 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6985 -4.5700 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9702 -2.4430 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0439 -2.5593 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7275 1.8304 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 3.0029 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5107 -0.7441 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6567 -1.9263 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 1.5212 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 2.4765 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 5.2093 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 7.2809 -3.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 8.3128 -3.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 7.2420 -1.9388 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 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 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 13 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 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 17 37 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 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 > ZINC02103274 $$$$ ZINC02137291 -OEChem-08230709453D 48 50 0 0 0 0 0 0 0999 V2000 3.9309 -3.7598 2.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 -4.0248 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1349 -3.3839 -0.2233 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 -3.9593 -1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4515 -5.3666 -1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 -2.0056 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 -1.4817 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 -0.1305 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5578 0.7357 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8357 0.2097 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 -1.1541 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7435 -1.8716 0.3174 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 2.1865 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 2.7632 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1295 2.1386 -2.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 0.8890 -2.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4026 3.1229 -3.1613 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 3.0093 -4.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 4.2938 -2.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 4.1405 -1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2332 4.9882 -0.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 5.4739 -2.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 6.5889 -1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 7.7547 -2.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 7.8092 -3.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 6.6990 -4.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 5.5319 -3.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8847 -2.6931 2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 -4.3112 2.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -4.0863 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 -3.6149 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2759 -5.0992 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 -4.0113 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3036 -3.3316 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 -5.3340 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 -6.0293 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3684 -5.7390 -2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8428 -2.1467 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 0.2712 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6702 0.8720 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7926 2.7990 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 0.2560 -2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8719 0.5121 -3.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 6.5458 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 8.6234 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 8.7208 -3.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 6.7447 -5.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 4.6654 -4.6355 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 3 6 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 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 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 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 41 1 0 0 0 0 14 20 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 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 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 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > ZINC02137291 $$$$ ZINC02158140 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 0.6104 4.0807 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 3.5925 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5524 4.1297 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 4.0967 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 2.0858 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 1.3733 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 -0.0076 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 -0.6806 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 0.0379 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 1.4187 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 -2.0795 -0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 -2.7678 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7405 -2.1770 -1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 -4.2716 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -4.8969 -1.1476 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 -6.6272 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 -7.1741 -0.3411 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 -8.5246 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5106 -9.5866 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 -10.8791 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 -11.1298 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 -10.0885 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 -8.7829 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 -7.5801 -1.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 3.7215 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5911 5.1705 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 3.6980 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9275 3.7818 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 5.2194 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 3.7704 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7879 3.7140 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2013 5.1865 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5956 3.7489 -2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 1.8973 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9019 -0.5635 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 -0.4826 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 1.9780 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 -2.5540 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 -4.6838 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 -4.5706 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -9.3960 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6531 -11.7018 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 -12.1469 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 -10.2915 -1.5392 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 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 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 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC02158140 $$$$ ZINC02184853 -OEChem-08230709453D 43 47 0 0 0 0 0 0 0999 V2000 -0.7837 2.4693 -7.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 2.6882 -7.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3565 2.4771 -5.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 2.0326 -5.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0448 1.8095 -5.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 2.0379 -6.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 1.3619 -4.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7051 1.1461 -3.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 1.3615 -2.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6177 1.8043 -3.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 1.9238 -2.9564 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4828 1.5840 -1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 1.2288 -1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 0.7858 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 1.1920 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 0.7395 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 1.5835 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 1.1406 -5.1980 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 -0.1012 -4.5947 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3622 -0.1537 -5.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 0.0647 -3.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -1.5956 -4.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -2.4119 -5.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5713 -3.5457 -6.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 -3.8077 -4.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -2.4317 -3.8804 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5779 2.6442 -8.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8436 3.0303 -7.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 2.6506 -5.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 1.8726 -7.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 0.8049 -2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 -0.2969 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 1.2668 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 0.7181 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 2.2754 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4959 0.8661 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8818 -0.3109 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 2.6048 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4126 1.1527 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 1.7143 -5.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 -2.1801 -6.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 -4.2130 -6.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0812 -4.6361 -4.8178 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 18 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 13 1 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 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 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 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 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 M END > ZINC02184853 $$$$ ZINC02229719 -OEChem-08230709453D 46 48 0 0 0 0 0 0 0999 V2000 -6.7860 -4.7445 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5855 -4.2022 -0.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4530 -2.8497 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3111 -2.2580 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1735 -0.8857 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1829 -0.0928 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3261 -0.6904 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4597 -2.0630 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0380 1.3832 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0843 2.1839 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3535 3.8018 -0.3386 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7431 3.2493 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8908 1.9371 0.1746 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6322 3.9989 0.5605 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 3.3659 1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 3.9715 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 3.3410 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 2.1129 2.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 1.5094 2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 2.1321 1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4710 1.8076 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4563 1.5255 -2.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8249 1.0732 -2.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7203 0.9855 -2.1434 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0493 0.7678 -4.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3914 0.3395 -4.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7638 -5.8315 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8641 -4.4578 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6457 -4.3580 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5296 -2.8729 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2847 -0.4260 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1078 -0.0790 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3466 -2.5263 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6424 4.9627 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 4.9327 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8367 3.8097 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6258 1.6241 2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 0.5502 2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 1.6606 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7986 0.9155 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1571 2.6284 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1837 2.4338 -3.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7285 0.7433 -2.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4361 0.1243 -5.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6452 -0.5590 -4.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1004 1.1315 -4.3484 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 13 1 0 0 0 0 9 10 2 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 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 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 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 23 1 0 0 0 0 22 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 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC02229719 $$$$ ZINC02247329 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 -8.4866 0.8464 -10.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1742 0.4956 -10.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2828 0.3149 -9.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7080 0.4871 -8.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0371 0.8364 -7.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9151 1.0187 -8.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7631 0.2957 -6.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1770 0.4628 -5.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2669 0.2784 -4.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6667 0.4397 -3.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7672 0.2576 -2.2854 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1915 0.4287 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 0.5950 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 0.6125 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 0.7852 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 0.9324 2.4295 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8325 0.7620 1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1294 0.7689 1.6258 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9279 0.6091 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4828 0.4486 -0.6528 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 0.8390 1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 0.2992 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 0.9656 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0614 0.4466 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1800 0.9868 -10.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8474 0.3626 -11.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2589 0.0415 -9.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3740 0.9668 -6.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9409 1.2921 -8.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7384 0.0216 -7.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2017 0.7369 -5.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2422 0.0043 -4.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8469 0.0113 -2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9955 0.6105 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3883 0.2239 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.8703 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 -0.7804 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 0.5301 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 2.0453 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 0.7354 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 1.0167 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 -0.6073 -1.5663 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 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 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 24 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 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 > ZINC02247329 $$$$ ZINC02264209 -OEChem-08230709453D 48 50 0 0 0 0 0 0 0999 V2000 2.2753 16.1665 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 14.6501 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 13.9721 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 14.1579 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8279 14.3093 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7692 15.3117 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0685 14.9999 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 13.6841 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4925 12.6779 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1878 12.9873 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 11.9695 0.2894 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 10.7013 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6985 10.4227 0.9159 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 9.6295 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 8.0471 1.0795 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 7.0070 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 7.3760 0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 6.3654 0.6739 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 5.2875 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 5.6655 1.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 4.8091 1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 3.9326 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 3.5393 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 2.1983 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 1.3098 1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7725 2.3727 1.3154 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9576 16.5172 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 16.4130 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 16.6496 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 12.9033 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 14.1291 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 14.4008 -2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 14.7098 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4252 14.3185 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 13.0945 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 16.3402 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8026 15.7855 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4456 13.4439 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7744 11.6511 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3465 12.1767 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 9.5464 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7091 9.8904 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 4.3987 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 5.3971 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 3.9943 2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 4.2668 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 1.8572 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 0.2358 1.5757 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 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 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 22 1 0 0 0 0 20 21 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 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 46 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 M END > ZINC02264209 $$$$ ZINC02278975 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 -15.8515 -0.8031 1.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3271 -0.6735 2.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7753 -1.3883 0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4222 -1.3740 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8207 -2.0477 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4464 -2.0331 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6668 -1.3441 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2688 -0.6748 1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6435 -0.6853 1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2700 -1.3289 0.3692 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4694 -2.4156 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8075 -3.5840 0.3627 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0998 -1.8881 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9454 -2.6119 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6499 -1.9262 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 -0.5267 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 0.1113 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -0.6294 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 -2.0182 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 -2.6674 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.0056 -0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 -0.8152 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2210 -0.5265 0.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4837 -0.2065 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0951 1.4457 0.3055 S 0 0 0 0 0 0 0 0 0 0 0 0 -16.2724 -0.2578 2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2406 -0.3887 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1276 -1.8550 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9381 -1.0878 2.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0511 0.3785 1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4273 -2.5835 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9782 -2.5573 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6623 -0.1424 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1122 -0.1609 2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 -3.6893 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5084 0.0497 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 1.1897 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3307 -2.5885 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4966 -3.7460 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -0.1837 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 -1.4091 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 -1.4790 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8847 2.1573 0.1759 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 24 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 13 23 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 21 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC02278975 $$$$ ZINC02281244 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 4.5491 -4.7961 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5913 -3.9377 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8882 -4.3960 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8464 -3.6066 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5088 -2.3580 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2129 -1.8959 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2475 -2.6867 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 -2.2221 -0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6769 -0.8605 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5165 -0.2313 -0.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 1.0982 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6154 1.8214 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 0.5074 -0.0658 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 1.7865 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 1.0653 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2881 1.7958 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5071 1.1047 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 1.7985 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6821 3.1856 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 3.8890 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 3.2001 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 3.8803 -0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 3.2509 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 3.9032 -0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5026 5.2485 -0.2653 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 5.8865 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0645 -5.4268 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0248 -5.4240 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -4.1585 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1553 -5.3701 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8607 -3.9656 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2598 -1.7437 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 -0.9211 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2045 -2.8526 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 2.8915 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -0.0144 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 0.0249 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6208 1.2630 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6195 3.7211 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3520 5.6010 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 6.9682 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3187 5.5769 -1.1939 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 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 > ZINC02281244 $$$$ ZINC02304347 -OEChem-08230709453D 48 50 0 1 0 0 0 0 0999 V2000 -6.3758 9.3785 2.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9162 9.6059 2.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 8.7483 1.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3285 8.8267 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 9.5866 1.4424 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9084 7.9667 -0.2279 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4273 7.6780 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 6.3505 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 5.7201 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8246 4.5236 0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 6.6614 -0.1603 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9575 6.4372 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8347 7.5095 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1968 7.2843 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6880 5.9937 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8175 4.9242 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4541 5.1421 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 5.6660 0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 4.2704 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 3.5547 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 2.1747 0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 1.5051 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 2.2144 -1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7782 3.5943 -0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 -0.0008 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 8.9507 -0.1815 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 8.6646 -1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0238 9.6155 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5166 8.3357 3.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6269 10.0222 3.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 9.3689 3.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7754 10.6486 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4519 8.5180 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8793 8.1173 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7537 5.8206 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2043 3.9174 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7748 4.3065 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7537 6.1614 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 4.0770 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 1.6178 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3103 1.6884 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 4.1475 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 -0.3978 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1187 -0.3323 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 -0.3617 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3238 8.8119 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7440 9.6314 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 8.0476 -2.3807 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 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 6 27 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 18 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 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 37 1 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 25 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 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > ZINC02304347 $$$$ ZINC02306586 -OEChem-08230709453D 43 45 0 1 0 0 0 0 0999 V2000 1.1428 5.6105 9.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 5.0892 8.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 6.1889 7.3751 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5141 7.0851 7.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 6.5029 7.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4354 5.5133 8.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6677 5.8024 8.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9377 7.0789 9.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 8.0673 9.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 7.7792 8.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3253 5.7188 5.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 5.6460 5.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2561 5.3793 5.2091 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 4.9455 3.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 4.7951 3.2045 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5385 4.3804 2.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4026 4.0913 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 4.4513 2.7266 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 3.5927 0.0099 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 -0.0167 1.3780 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 1.2081 -0.6801 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 0.0254 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 1.4101 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5396 2.1009 -0.0211 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 5.9000 10.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 6.4758 9.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 4.8272 10.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 4.7998 7.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1084 4.2240 8.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 4.5150 7.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4187 5.0304 8.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8995 7.3042 9.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 9.0646 9.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 8.5514 8.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 5.4376 5.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 3.9702 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1759 3.9444 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 1.9050 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 -0.5563 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 -1.7600 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 -0.5029 -0.0339 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 5 1 0 0 0 0 3 11 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 34 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 12 2 0 0 0 0 11 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 17 18 1 0 0 0 0 17 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 26 1 0 0 0 0 M END > ZINC02306586 $$$$ ZINC02306587 -OEChem-08230709453D 43 45 0 1 0 0 0 0 0999 V2000 1.0188 8.1056 8.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 7.5204 7.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 6.2906 7.3358 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7129 5.5858 8.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 6.7122 7.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2297 7.6039 7.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4926 7.9940 7.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0328 7.4851 8.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3081 6.5897 9.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0434 6.2029 8.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 5.6322 5.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 5.4600 5.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0814 5.2347 5.3569 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 4.7168 4.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 4.5309 3.2881 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 4.0389 2.1306 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9128 3.7001 1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 4.1357 3.0391 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 3.1077 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 1.6039 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 0.8871 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 -0.4922 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6661 -1.1566 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 -0.4421 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 0.9398 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9456 1.6394 0.1691 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 7.3889 9.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9902 8.3160 9.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 9.0288 8.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 8.2683 6.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 7.2316 6.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 7.9984 6.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0587 8.6938 6.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0209 7.7873 8.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7302 6.1921 10.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 5.5031 9.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 5.3098 5.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2541 3.4476 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 3.4271 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 1.4047 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4595 -1.0515 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -2.2343 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 -0.9613 0.3436 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 5 1 0 0 0 0 3 11 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 34 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 12 2 0 0 0 0 11 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 17 18 1 0 0 0 0 17 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 26 1 0 0 0 0 M END > ZINC02306587 $$$$ ZINC02320432 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 -1.5044 0.2292 2.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 0.0101 2.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 -0.7129 1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 -0.0085 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 -0.7531 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 -0.0865 -2.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 -0.8047 -3.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0369 -2.1978 -3.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 -2.8737 -2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 -2.1595 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 -2.7988 -0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0254 -2.1223 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 -2.7416 2.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0276 -2.8980 -4.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 -2.1421 -5.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 -3.0819 -7.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 -4.2810 -6.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 -2.5900 -8.4243 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -3.4578 -9.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 -4.7210 -9.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4064 -5.5729 -10.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2767 -5.1738 -11.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 -3.9190 -11.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 -3.0592 -10.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4767 -1.4840 -10.7303 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 1.4983 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.7521 3.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0309 0.8265 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -0.7349 3.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4675 -0.5872 3.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 0.9742 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 0.9929 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 -0.2902 -4.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -3.9534 -2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 -1.5295 -6.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 -1.4984 -6.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1248 -1.6345 -8.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 -5.0355 -8.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 -6.5537 -10.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3592 -5.8439 -12.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 -3.6104 -12.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 1.8798 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6148 1.8577 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6098 1.8472 0.9059 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 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 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 14 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 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 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 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 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > ZINC02320432 $$$$ ZINC02324207 -OEChem-08230709453D 48 52 0 1 0 0 0 0 0999 V2000 -1.5271 2.3901 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5221 3.3040 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 2.8690 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.5212 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 0.6077 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 1.0422 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 1.0476 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 1.5077 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 2.8517 1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 3.2743 2.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 2.3517 3.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6155 1.0071 3.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 0.5851 2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 1.7354 -1.5587 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 0.9973 -2.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 0.1309 -2.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -0.2143 -3.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3049 0.4304 -4.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 1.2117 -4.1052 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 0.3012 -6.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -0.2519 -6.3537 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0574 0.4733 -6.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 -0.7373 -7.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 0.0295 -8.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3159 -2.1992 -8.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 -3.0200 -7.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 -2.5843 -5.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 -1.3767 -5.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4256 -1.0787 -4.0104 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5427 2.7296 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 4.3575 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 3.5827 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 -0.4454 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 0.3286 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 -0.0411 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 3.5720 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 4.3248 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4995 2.6814 4.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 0.2863 3.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 -0.4654 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 1.2789 -6.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 -0.3820 -6.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 -2.3820 -9.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 -2.4482 -7.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 -2.8598 -7.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 -4.0780 -7.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1062 -3.3153 -4.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 -1.4472 -3.3090 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 30 1 0 0 0 0 2 3 2 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 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 35 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 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 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 40 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 17 29 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC02324207 $$$$ ZINC02324884 -OEChem-08230709453D 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 $$$$ ZINC02330468 -OEChem-08230709453D 47 51 0 1 0 0 0 0 0999 V2000 0.0022 1.5140 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 -0.0158 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -0.5933 -1.4563 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 -2.3497 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 -3.0389 -0.3255 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 -4.3194 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -4.4794 -1.7239 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 -3.1958 -2.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 -5.7682 -2.3305 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6460 -5.9984 -3.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 -6.8590 -1.2516 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1261 -6.7968 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 -8.2110 -1.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 -8.7580 -2.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 -8.8738 -2.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 -8.9296 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 -7.5566 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 -6.6546 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -5.3955 0.2242 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7518 -5.7049 -2.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 -5.3266 -2.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 -5.2626 -2.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3391 -5.5765 -3.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 -5.9712 -4.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 -6.0415 -4.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 -6.4421 -5.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 -6.7612 -6.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 -6.6975 -6.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -6.3033 -6.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 1.8885 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5242 1.8824 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 1.8611 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 -0.3841 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 -0.3902 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0891 -9.7954 -2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6324 -8.2909 -2.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2885 -9.6129 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8223 -9.2804 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 -7.3002 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 -5.2888 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 -5.0727 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9126 -4.9598 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3439 -5.5219 -4.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 -6.4961 -4.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -7.0687 -7.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 -6.9564 -7.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -6.2579 -6.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 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 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 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 18 2 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 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC02330468 $$$$ ZINC02345402 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 -4.7176 16.3414 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 15.2601 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6083 15.5967 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7737 14.6077 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 13.2799 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 12.9384 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 13.9343 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7166 11.5941 0.1022 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7750 10.6467 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 10.9664 -0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1619 9.1902 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 8.1742 -0.3408 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 6.5680 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6186 5.4241 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2535 4.1783 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 3.1816 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 1.7913 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 1.1377 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 1.8620 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 3.2391 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 3.9168 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 5.2312 -0.6676 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 4.1197 -0.2177 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 5.2219 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7176 6.4188 -0.1043 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7595 5.1136 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4035 16.6565 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1184 17.1929 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2870 15.9567 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 16.6343 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 14.8738 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4904 12.5081 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1195 13.6721 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6523 11.3440 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 9.0045 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 8.9343 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 1.2267 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0568 0.0590 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1389 1.3422 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 3.7925 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9644 5.0476 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2529 5.9945 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1366 4.2205 -0.3453 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 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 13 25 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 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 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 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 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 > ZINC02345402 $$$$ ZINC02369791 -OEChem-08230709453D 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 $$$$ ZINC02404807 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 -2.5633 -4.1153 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 -2.7153 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5603 -2.1377 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4747 -0.8536 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 -0.1436 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1944 -0.7206 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 -2.0085 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 -2.6362 -1.0756 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 1.3435 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0743 1.9359 0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 2.1144 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 3.6147 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2742 4.3856 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 4.7915 -1.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0256 5.4347 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 5.3821 0.7574 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 4.7887 1.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0949 6.0789 -1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 6.0511 -2.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0320 6.6563 -3.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0903 7.2810 -2.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1561 7.3073 -1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1635 6.7093 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2473 6.7423 1.0198 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8985 -4.0767 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5849 -4.5933 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2771 -4.6887 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4838 -2.6908 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3311 -0.4054 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2286 0.8591 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 -3.1683 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 -3.3361 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5086 -1.8584 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 -0.4772 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8581 1.8521 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 1.8655 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4003 3.8771 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4084 3.8637 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2146 5.5603 -3.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9864 6.6383 -4.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8681 7.7496 -3.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9848 7.7957 -0.9756 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 9 1 0 0 0 0 7 8 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 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 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 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 1 0 0 0 0 M END > ZINC02404807 $$$$ ZINC02407721 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 3.6902 -0.8284 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4007 -0.0488 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 -0.7031 -0.0132 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 -0.0164 1.3561 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 2.0682 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 1.3592 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5877 2.0166 -0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6368 3.3360 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 4.1058 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2126 3.4711 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8652 5.5111 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1698 5.5329 -0.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 4.2306 -0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0979 3.8759 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5790 3.7585 -1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4964 5.1279 -2.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 3.2673 -1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 6.6246 0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 7.8669 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 8.0191 0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 9.0344 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 10.3810 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 11.2785 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 10.8149 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 9.0934 0.0410 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -1.0112 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4666 -0.2573 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5457 -1.7806 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 -1.7830 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 -0.5498 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 1.8864 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 4.0389 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6708 4.6492 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2398 2.9222 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9483 3.0493 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8391 5.0443 -3.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.4778 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1270 5.8371 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0867 2.2917 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3706 3.1837 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6585 3.9765 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 6.5033 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0157 10.7096 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 12.3406 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 11.3817 0.0688 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 11 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 9 14 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 11 33 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 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 M END > ZINC02407721 $$$$ ZINC02408586 -OEChem-08230709453D 49 51 0 0 0 0 0 0 0999 V2000 0.2931 -9.6785 -3.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5277 -8.8388 -3.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 -8.4690 -5.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 -9.6451 -3.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 -7.5816 -2.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -7.6679 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5277 -6.5197 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 -5.2721 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4838 -5.1911 -2.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 -6.3456 -3.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 -4.0339 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 -2.7645 -1.1169 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 -2.0001 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 -2.8075 1.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 -3.9665 0.6541 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -0.4934 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -0.0036 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0182 1.5032 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 2.1242 0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1946 2.1607 0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 3.5564 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 4.3174 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 5.6943 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 6.3153 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 5.5615 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 4.1828 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2045 3.4460 1.4257 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 -9.1041 -3.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -10.5878 -4.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 -9.9419 -2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 -7.8708 -5.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 -9.3783 -5.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 -7.8946 -5.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 -9.9085 -2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 -10.5544 -4.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -9.0469 -3.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 -8.6355 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -6.5882 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 -4.2266 -3.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -6.2839 -4.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -0.1116 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9692 -0.1343 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4977 -0.3854 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5145 -0.3627 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 1.6673 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 3.8336 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 6.2865 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 7.3917 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 6.0495 1.5042 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 4 1 0 0 0 0 2 5 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 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 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 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 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 39 1 0 0 0 0 10 40 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 13 14 1 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 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 45 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 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 M END > ZINC02408586 $$$$ ZINC02419439 -OEChem-08230709453D 47 51 0 1 0 0 0 0 0999 V2000 -0.9612 3.7565 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 3.2690 0.3812 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1530 3.6415 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 1.7626 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 1.0807 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 1.8594 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 1.2768 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 2.0452 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 3.3852 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2268 3.9730 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0816 3.2190 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 3.7656 1.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 1.0614 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 -0.2414 0.2339 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6434 -0.9345 0.0708 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 -2.3170 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7796 -3.0343 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0201 -2.5107 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9372 -3.4140 -1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2131 -4.9946 -1.0392 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 -4.4389 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6035 -5.0306 0.1377 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5917 -4.3118 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 -2.9917 0.5573 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2777 -3.1363 -1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6212 -1.6586 -1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4080 -0.8053 -2.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2861 -1.0142 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 3.3915 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 3.3789 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9661 4.8463 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0308 0.0008 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 0.2317 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5546 1.5989 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 3.9770 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 5.0190 1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3494 1.6071 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4716 -0.4444 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7225 -4.8142 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2433 -3.3389 -3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0321 -3.7676 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8616 -1.5026 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4750 -1.3763 -2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6944 0.2464 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0576 -1.0962 -3.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5870 -0.6052 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3811 -0.5128 -1.4662 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 12 1 0 0 0 0 2 4 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 32 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 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 24 2 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 28 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 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 23 24 1 0 0 0 0 23 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC02419439 $$$$ ZINC02419441 -OEChem-08230709453D 47 51 0 1 0 0 0 0 0999 V2000 0.1613 1.0902 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 1.5893 1.2442 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3594 1.2053 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3941 3.0952 1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2511 3.7774 2.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0387 3.0002 3.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 3.5715 4.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 2.8052 6.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3774 1.4786 5.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5515 0.9019 4.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 1.6541 3.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 1.1185 2.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 3.7956 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 5.0981 0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 5.7904 -1.1896 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 7.1724 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 7.8769 -2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 7.3393 -3.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 8.2321 -4.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 9.8205 -3.7450 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 9.2822 -2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 9.8860 -1.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 9.1788 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 7.8587 -0.1508 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9218 7.9395 -5.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6277 6.4739 -6.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 5.5997 -4.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 5.8402 -3.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 0.0003 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 1.4666 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 1.4480 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 4.8565 2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 4.6062 4.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 3.2426 6.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5384 0.8885 6.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 -0.1336 4.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 3.2497 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 5.3001 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 9.6910 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9995 8.1005 -5.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 8.5935 -6.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 6.1754 -7.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 6.3601 -6.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9862 5.8507 -4.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9534 4.5500 -5.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 5.4688 -4.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 5.3217 -2.9403 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 12 1 0 0 0 0 2 4 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 32 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 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 24 2 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 28 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 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 23 24 1 0 0 0 0 23 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC02419441 $$$$ ZINC02422176 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 3.6000 -4.9992 -2.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 -4.6280 -1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2477 -3.4913 -1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 -3.1201 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9388 -2.0317 -0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 -0.6936 -0.0135 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 1.3834 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 2.0559 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 3.4618 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 4.0838 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6672 3.3463 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 1.9870 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 1.3026 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 -0.0308 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 -1.0334 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -2.1956 -0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 -0.8104 0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 -1.8551 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 -2.9928 0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7200 -1.6212 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7544 -2.5442 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0343 -2.0485 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2247 -0.7031 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 -0.0746 0.0636 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -4.1308 -3.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 -5.8090 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -5.3222 -3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 -4.3050 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 -5.4964 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 -3.8143 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 -2.6229 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 -2.7971 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5059 -3.9885 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 1.9281 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 4.0436 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 5.1629 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 3.8642 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 1.4332 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7665 0.0962 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5616 -3.6068 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8802 -2.7200 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1566 -0.1575 0.0803 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 17 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 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 35 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 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 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 40 1 0 0 0 0 19 20 2 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 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 M END > ZINC02422176 $$$$ ZINC02426816 -OEChem-08230709453D 44 47 0 1 0 0 0 0 0999 V2000 -5.7217 2.8966 -1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9772 3.5747 -0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 2.8814 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 3.3106 -1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 2.6777 -1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 1.6087 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 1.1762 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5774 1.8171 0.2708 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 1.1636 1.6874 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 3.0062 -0.1767 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 3.7342 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4389 3.0839 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 1.6912 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 1.0386 0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7611 0.9342 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8961 1.8381 0.5712 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7036 2.1542 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9826 3.0720 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6923 3.8497 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6943 5.0590 -0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1980 1.0812 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7939 1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2073 0.0746 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4374 -0.3130 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0061 0.3369 -0.8920 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8985 1.8500 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6760 3.3981 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1210 2.9588 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5780 3.5125 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 4.6213 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 4.1418 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 3.0138 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3098 0.3422 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 1.4844 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 0.0116 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1486 4.8076 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 0.1083 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 0.5343 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0996 2.7800 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8290 3.6914 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8578 1.1196 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9100 -0.1716 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2703 -0.8707 -0.4479 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 9 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 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 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 20 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 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 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 42 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 M END > ZINC02426816 $$$$ ZINC02437078 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 -5.4963 13.5688 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1831 13.9343 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8127 15.2605 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 15.5967 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 14.6071 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1377 13.2797 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 12.9384 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7166 11.5941 0.1022 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 10.6322 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 10.9351 0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 9.1802 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 8.1419 0.0804 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 6.5451 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 5.3887 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 4.1513 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 3.1382 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 1.7462 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 1.0749 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 1.7825 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 3.1608 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 3.8565 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3162 5.1763 0.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6308 4.1119 0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 5.2252 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7617 6.4148 0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8376 5.1387 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2760 13.5343 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7540 14.3161 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4088 12.5918 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4647 16.0356 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 16.6343 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 14.8730 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 12.5076 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 11.3544 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 8.9667 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7571 8.9689 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 1.1945 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.0050 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 1.2486 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 3.7011 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1868 5.1197 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2582 6.0054 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1560 4.2284 -0.3697 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 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 13 25 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 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 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 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 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 > ZINC02437078 $$$$ ZINC02443613 -OEChem-08230709453D 49 51 0 0 0 0 0 0 0999 V2000 0.2073 0.0532 -0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 1.1978 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 1.5211 0.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 1.9178 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 1.5500 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 2.2188 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7087 3.2724 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7104 3.6452 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5185 2.9783 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9222 3.9548 0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9416 5.2970 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 6.1765 0.1696 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1173 5.9467 0.2655 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3782 5.2000 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1299 5.6860 1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3037 7.2046 1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9288 7.8764 1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1630 7.4152 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0848 7.6892 2.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4812 7.1241 2.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4930 7.8252 2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7730 7.3048 2.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0433 6.0878 2.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0326 5.3889 3.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7516 5.9073 3.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1223 -0.3233 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5373 -0.7226 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 0.4116 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1412 0.7360 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 1.9331 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 4.4628 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 3.2679 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7537 3.4643 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9848 5.3787 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1654 4.1348 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5609 5.4287 2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1092 5.2094 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8513 7.4630 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3712 7.5985 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0534 8.9589 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1482 7.8122 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6725 7.7709 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5828 7.3543 3.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1331 8.7781 2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2827 8.7780 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5626 7.8507 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0441 5.6828 2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2438 4.4381 3.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9620 5.3614 3.8214 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 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 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 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 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 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > ZINC02443613 $$$$ ZINC02483664 -OEChem-08230709453D 44 49 0 0 0 0 0 0 0999 V2000 6.3244 -8.2997 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6902 -8.5828 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6048 -7.5724 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1336 -6.2627 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7655 -5.9608 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8489 -7.0173 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3632 -4.5421 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4303 -3.6198 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7690 -3.9825 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1362 -5.2926 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4640 -6.0111 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1127 -7.5142 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5728 -2.0616 -0.0911 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 -2.7218 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1315 -4.0179 -0.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 -2.0428 -0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -0.6952 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 -0.0755 -0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 0.0281 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 -0.6820 -0.0156 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 1.3859 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 2.0997 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 1.4250 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 3.4610 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 4.1073 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 3.4116 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 2.0339 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6204 -9.1187 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0251 -9.6095 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7864 -6.8242 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5293 -3.2154 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0222 -5.7499 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0414 -5.7615 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4997 -7.9888 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5183 -8.0003 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 -2.5373 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 -1.7619 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -0.5546 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 1.9775 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 5.1582 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2085 4.0254 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 3.4881 1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1428 3.8798 0.1470 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 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 12 1 0 0 0 0 3 4 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 31 1 0 0 0 0 7 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 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 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 15 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 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 28 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC02483664 $$$$ ZINC02500140 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -0.0127 1.0859 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 1.5571 1.2138 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 1.8035 2.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 3.2331 2.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 3.5597 1.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 4.8721 1.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 5.8562 2.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 5.5288 3.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 4.2173 3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0683 1.7698 1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 1.4344 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1447 1.6307 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7658 2.1873 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9733 2.5103 2.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 2.2870 2.2534 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5561 3.0380 3.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8513 3.2516 3.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6357 2.9338 2.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0830 2.4113 1.1761 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9725 3.1621 2.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5016 3.8463 4.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5064 5.3489 4.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4458 6.0827 4.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4468 7.4606 4.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5156 8.1065 4.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5797 7.3709 3.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5741 5.9928 3.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5200 9.4536 4.1683 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0040 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 1.4632 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 1.4480 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 1.6222 3.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 1.1339 2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 2.7902 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1573 5.1279 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7531 6.8809 2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 6.2976 3.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 3.9614 3.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 1.0155 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7224 1.3729 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2246 3.5579 3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5269 3.4846 4.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9432 3.5512 5.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6141 5.5790 5.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 8.0334 5.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4139 7.8736 3.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4039 5.4187 3.4972 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 10 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 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 37 1 0 0 0 0 9 38 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 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 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 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 21 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 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 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 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 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 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > ZINC02500140 $$$$ ZINC02512722 -OEChem-08230709453D 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 $$$$ ZINC02543548 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 10.4278 4.8524 4.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4472 5.6567 3.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2649 4.7682 2.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2843 5.5725 2.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1019 4.6841 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1361 5.4763 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3694 6.6328 0.5644 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 4.8947 0.3616 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 5.5075 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0809 4.5698 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 3.3331 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6337 3.5693 0.5942 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 2.0574 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 0.7756 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 -0.2709 -0.0121 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 -0.0221 1.7810 0.0118 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 5.2124 -1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0285 4.6927 -1.9218 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 6.6148 -1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7045 6.7868 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3409 8.0198 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7654 9.0698 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 8.8981 -2.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 7.6710 -2.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9222 4.5025 5.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7897 3.9964 3.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2702 5.4853 4.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9528 6.0066 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0854 6.5127 3.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7593 4.4183 3.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6267 3.9122 2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7899 5.9225 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9224 6.4285 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 4.3342 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4638 3.8281 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 0.5908 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -1.2915 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8285 -0.6943 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 8.1616 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 10.0276 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 9.7213 -3.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 7.5401 -2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 12 1 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 18 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 37 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 39 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 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 M END > ZINC02543548 $$$$ ZINC02588492 -OEChem-08230709453D 44 46 0 1 0 0 0 0 0999 V2000 -3.7227 -1.9488 4.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5926 -0.4693 4.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 0.3557 4.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9843 1.6729 4.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0936 1.4533 5.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4267 0.2946 5.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2743 2.9643 4.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 3.0367 4.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 4.2410 4.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 5.3760 4.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 5.3115 3.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9811 4.1101 4.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6952 4.0283 3.7516 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4202 0.0143 3.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 -0.2931 3.7085 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5107 0.0426 1.8316 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3452 -0.2969 1.0117 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5613 0.0516 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 -1.8143 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4703 0.3767 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4159 1.8731 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 2.5893 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5315 3.9614 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 4.6184 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 3.9027 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 2.5301 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2123 -2.5002 4.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7773 -2.2241 4.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 -2.1923 3.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 2.1519 4.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 4.2977 4.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 6.3162 3.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8609 6.2006 3.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 0.2878 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 -2.2942 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 -2.1628 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 -2.0669 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 0.0972 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 0.0537 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5319 2.0765 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 4.5205 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2771 5.6909 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 4.4161 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7101 1.9710 -0.3890 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 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 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 33 1 0 0 0 0 12 13 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 34 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 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 44 1 0 0 0 0 M END > ZINC02588492 $$$$ ZINC02623228 -OEChem-08230709453D 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 $$$$ ZINC02628009 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 0.2692 -4.2403 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1676 -2.7368 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 -2.1437 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 -0.7589 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -0.0041 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 1.3966 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 2.0866 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4165 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 0.0570 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -0.6896 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 -2.0250 -0.0198 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 -0.0938 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 1.1157 0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 -0.8285 -0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8846 -0.2040 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0899 -0.7372 -0.1321 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1785 0.0162 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0525 1.3724 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2733 1.5349 0.0897 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.5221 -0.6056 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6648 0.1917 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9126 -0.3890 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0314 -1.7668 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8956 -2.5640 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6448 -1.9889 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2625 -2.3365 -0.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3883 -1.4574 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3104 -4.5946 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 -4.6668 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 -4.5470 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 -2.7568 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.9267 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 3.1664 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 1.9853 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3889 -0.4471 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5892 -1.7936 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8166 2.1346 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5732 1.2634 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7983 0.2285 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9913 -3.6357 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7615 -2.6098 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3847 -0.9056 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3323 -0.7566 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3068 -2.0395 -0.4840 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 11 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 12 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 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 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 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 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 26 27 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC02628009 $$$$ ZINC02629726 -OEChem-08230709453D 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 $$$$ ZINC02639619 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 -8.9468 0.7341 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4531 0.5360 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4606 1.4535 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2119 1.0303 0.0534 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9246 -0.2529 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5013 -0.9731 -0.1556 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -0.8700 -0.0663 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 -0.1283 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6367 1.0808 0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 -0.7854 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 -2.1679 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -2.7486 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -2.0263 -0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 -0.6926 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -0.0041 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.3949 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 2.0845 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 1.4133 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 0.0535 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 -4.2261 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 -5.0157 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -6.3898 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4896 -6.9881 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6362 -6.2047 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5335 -4.8301 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 -8.3423 0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 -9.0871 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4400 -0.2333 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2660 1.2161 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2148 1.3628 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6876 2.5063 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 -1.8348 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 -2.7913 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 1.9253 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 3.1643 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 1.9816 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 -0.4509 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 -4.5510 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -7.0018 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6093 -6.6730 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 -4.2214 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 -8.8323 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 -8.8435 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3996 -10.1535 0.0573 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 5 6 1 0 0 0 0 5 7 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 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 33 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 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 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 26 27 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC02639619 $$$$ ZINC02651232 -OEChem-08230709453D 41 44 0 0 0 0 0 0 0999 V2000 -2.5109 1.7893 0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 2.1810 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 1.5196 0.1076 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 1.9856 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 1.3899 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 2.0135 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 3.2560 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 3.8720 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3485 3.2452 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 3.6221 1.2543 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 3.8757 -0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 5.2171 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9861 5.8936 -0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3422 5.8766 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1740 7.2931 -0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3017 8.0422 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5497 7.4115 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6955 8.1337 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6301 9.5351 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7947 10.3124 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6948 11.6671 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4526 12.2984 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3035 11.5785 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3667 10.1771 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2019 9.4016 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6172 1.2287 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1281 2.6867 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8312 1.1693 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1566 0.4274 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 1.5349 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6908 4.8347 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7107 3.3395 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9460 5.6347 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8426 5.5150 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6039 6.3355 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6522 7.6330 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7642 9.8372 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5916 12.2618 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4012 13.3750 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 12.0813 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2327 9.8776 -0.5067 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 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 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 31 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 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 14 34 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 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 25 41 1 0 0 0 0 M END > ZINC02651232 $$$$ ZINC02663136 -OEChem-08230709453D 45 47 0 0 0 0 0 0 0999 V2000 -2.1341 8.6867 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 7.4219 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 7.3902 -1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2423 7.2742 -2.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 7.2393 -3.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 7.3258 -4.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 7.4473 -3.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 7.4826 -2.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 7.6048 -1.3658 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 9.0472 -1.2559 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2145 9.5126 -2.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 8.8377 -0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 10.1908 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 10.2358 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 11.1071 1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7438 11.9760 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 12.8892 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3805 13.7149 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 13.6661 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 12.7990 -1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 11.9302 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 11.0166 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7021 7.5409 -4.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 6.1356 -4.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 7.2821 -6.1548 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1932 8.7626 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6185 9.5608 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 8.6377 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9298 6.5434 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3941 7.4222 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2395 7.2061 -2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 7.1440 -4.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 6.8449 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 9.5694 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 11.1306 2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 12.9351 2.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 14.4154 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9552 14.3294 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4673 12.7749 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2301 10.9705 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 8.1302 -5.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 8.0206 -3.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 5.5464 -3.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5602 5.6560 -5.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 6.2034 -4.8974 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 25 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 9 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 2 0 0 0 0 10 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 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 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 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 24 45 1 0 0 0 0 M END > ZINC02663136 $$$$ ZINC02688983 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 3.1264 9.1905 -5.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 8.1640 -4.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 7.0276 -4.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8144 6.0010 -3.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 4.8646 -2.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3451 3.8816 -2.7238 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 2.7609 -1.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1566 1.7677 -1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4342 1.9176 -2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3920 0.9587 -2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0931 -0.1507 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 -0.3126 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8556 0.6421 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5789 0.5232 -0.4183 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 1.4842 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 2.5652 -1.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 1.0716 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 -0.0875 0.5958 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9587 -0.4418 0.3841 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 1.7908 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 -1.2159 1.7505 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 3.1358 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 3.8507 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 3.1855 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 3.7919 0.0432 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 9.5934 -4.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 10.0001 -5.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 8.7094 -5.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 8.6451 -4.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5663 7.7611 -5.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 6.5464 -4.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 7.4305 -3.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 6.4821 -3.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 5.5981 -4.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 4.3834 -3.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9523 5.2675 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2225 4.0187 -3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6709 2.7797 -2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3825 1.0710 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8536 -0.8951 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6111 -1.1793 -0.0975 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 -2.1438 1.1978 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 4.9304 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 3.7435 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 16 2 0 0 0 0 7 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 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 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 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 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 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 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 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > ZINC02688983 $$$$ ZINC02718979 -OEChem-08230709453D 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-08230709453D 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-08230709453D 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-08230709453D 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-08230709453D 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-08230709453D 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 $$$$ ZINC02719004 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 -0.8986 1.1098 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 1.0796 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -0.3530 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 1.5673 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 0.9031 1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 1.3441 2.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9966 2.4627 3.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 3.1309 3.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 2.6814 1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 2.9150 4.6752 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 4.2554 4.9525 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 -2.7838 6.8880 5.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 6.3919 4.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 5.1251 4.0824 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 8.3781 5.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 9.0737 4.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8507 9.4284 4.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 10.0622 3.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 10.3513 2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 10.0019 2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 9.3627 3.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6336 8.9230 3.2871 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 0.7570 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 0.4635 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 2.1303 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 1.7258 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 -0.7058 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 -0.3745 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -0.9993 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 0.0359 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 0.8223 3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5046 4.0009 3.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 3.2003 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 2.2796 5.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 8.7116 5.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 8.6191 6.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2519 9.2068 5.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 10.3358 3.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 10.8505 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9834 10.2280 1.3657 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 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 > ZINC02719004 $$$$ ZINC02719004 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 -0.8986 1.1098 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 1.0796 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -0.3530 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 1.5673 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 0.9031 1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 1.3441 2.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9966 2.4627 3.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 3.1309 3.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 2.6814 1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 2.9150 4.6752 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 4.2554 4.9525 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 -2.7838 6.8880 5.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 6.3919 4.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 5.1251 4.0824 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 8.3781 5.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 9.0737 4.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8507 9.4284 4.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 10.0622 3.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 10.3513 2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 10.0019 2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 9.3627 3.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6336 8.9230 3.2871 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 0.7570 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 0.4635 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 2.1303 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 1.7258 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 -0.7058 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 -0.3745 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -0.9993 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 0.0359 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 0.8223 3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5046 4.0009 3.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 3.2003 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 2.2796 5.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 8.7116 5.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 8.6191 6.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2519 9.2068 5.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 10.3358 3.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 10.8505 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9834 10.2280 1.3657 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 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 > ZINC02719004 $$$$ ZINC02726555 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 -3.5695 -0.9110 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 0.0456 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 -0.7078 -0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -0.0039 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3876 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 2.1181 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 1.4770 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3851 0.0640 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 -0.6640 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 -0.3350 -0.0763 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 1.3419 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 2.0474 -0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0459 1.7842 -0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3119 3.1053 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4001 3.9084 -0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7128 3.5775 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7725 2.6835 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0797 3.1630 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3462 4.4426 -0.0708 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3789 5.3594 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0198 4.9587 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0102 5.9260 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3453 7.2436 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6805 7.6423 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6860 6.7294 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2205 2.1823 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 -1.5220 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5189 -1.5562 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 -0.3364 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4001 0.6566 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4260 0.6907 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 1.9027 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 3.1967 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 -1.7433 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7737 1.1432 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5837 1.6230 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9719 5.6289 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5661 7.9885 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9211 8.6927 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7157 7.0550 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4785 2.0197 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9226 1.2362 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0854 2.5816 -0.4231 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 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 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 26 1 0 0 0 0 19 20 2 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 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 40 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 > ZINC02726555 $$$$ ZINC02734485 -OEChem-08230709453D 48 51 0 1 0 0 0 0 0999 V2000 -2.2950 -2.7722 -1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0682 -1.8597 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 -0.9871 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0444 -1.8731 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2411 -1.0169 2.5039 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 1.3026 -0.2182 -0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 0.7489 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 2.0054 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 1.7847 0.0119 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 3.1810 -0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7928 3.1269 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3565 2.0531 -0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 4.4007 -0.0189 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2421 5.2116 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 5.9314 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7142 6.6831 -2.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5501 6.7182 -3.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7303 6.0024 -3.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0811 5.2455 -2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2433 4.5500 -2.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 4.1526 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0637 4.0613 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6675 3.6525 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0124 3.3358 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7602 3.4259 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1632 3.8325 -1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 -3.3939 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3162 -3.4087 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1990 -2.1640 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 -1.2232 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 -2.4679 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 -0.4452 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -2.6408 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 -2.3467 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 -0.2492 2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 -0.5433 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1728 -1.6481 3.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 4.0398 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 4.9750 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 5.9053 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 7.2432 -2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 7.3054 -4.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3827 6.0306 -4.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 3.5813 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4795 3.0173 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8113 3.1779 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7481 3.9023 -2.0686 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 3 6 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 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 9 10 1 0 0 0 0 9 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 23 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 42 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 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 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > ZINC02734485 $$$$ ZINC02735993 -OEChem-08230709453D 46 48 0 0 0 0 0 0 0999 V2000 10.1089 -6.2345 -2.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0873 -5.7109 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4626 -5.8490 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4839 -5.4358 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6529 -6.4229 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2500 -4.9594 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1463 -3.6517 0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0428 -3.0511 0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 -3.7010 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5405 -5.3763 0.5027 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6213 -3.2193 0.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 -1.8985 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2874 -1.1284 0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -1.3867 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7462 -0.0174 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 0.4586 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 -0.4256 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 -1.7923 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9534 -2.2712 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 0.0885 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0086 -0.7921 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2924 -0.3086 1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 1.0483 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 1.9269 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2183 1.4542 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5967 -6.2469 -3.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7980 -7.2454 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2350 -5.5842 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3062 -4.6615 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0105 -6.2888 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1670 -6.8853 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8530 -4.4343 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0096 -5.4397 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2717 -7.4380 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1945 -6.3395 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3251 -6.1945 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 -3.8338 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 0.6672 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 1.5169 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8636 -2.4753 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1491 -3.3297 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 -1.8513 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 -0.9903 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5457 1.4227 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 2.9848 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5887 2.1410 0.7796 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 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 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 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 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 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 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 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 40 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 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > ZINC02735993 $$$$ ZINC02760139 -OEChem-08230709453D 42 44 0 0 0 0 0 0 0999 V2000 3.7267 -0.8810 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -0.3112 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 1.1165 -0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 1.7836 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 -1.2212 1.7478 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 3.1269 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 3.8491 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 3.1673 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0759 5.3209 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 5.9757 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2789 7.4389 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 8.0648 0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4571 8.0933 0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 9.4769 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4712 10.3172 0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 11.6568 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 12.6641 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9973 13.9896 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 14.3909 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3224 13.4327 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9839 12.1026 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8904 10.5746 0.0883 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 15.8561 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2636 -0.5440 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 -1.9701 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 -0.5350 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -0.6572 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -0.6483 -0.9074 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 -2.1465 1.1909 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 3.6484 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0975 3.7185 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 5.8763 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1809 5.4202 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2889 7.5944 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 12.3856 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 14.7390 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3609 13.7291 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7538 16.2042 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 16.4200 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6325 16.0038 -0.3934 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 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 35 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 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 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 24 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 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > ZINC02760139 $$$$ ZINC02763197 -OEChem-08230709453D 45 47 0 0 0 0 0 0 0999 V2000 0.6263 6.2796 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 5.7540 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5253 6.2443 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 6.2679 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2471 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 3.5745 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 2.1948 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4788 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 2.1620 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2456 3.5419 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 -1.1671 -0.7102 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 -2.3862 -0.0055 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1956 -1.9808 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 -0.6610 -0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 -2.8273 -0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 -4.4685 -0.0406 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -5.0525 -0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 -4.7567 0.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -4.8821 -1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 -4.9077 -1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 -5.2271 -2.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -5.5315 -3.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -5.5115 -3.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0442 -5.1866 -2.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 5.9135 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 7.3695 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 5.9303 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0256 5.8698 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 7.3342 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 5.8782 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 5.9186 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6353 7.3578 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 5.8934 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 4.1303 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 1.6707 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1628 1.6124 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 4.0722 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1867 -0.3541 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -2.4587 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 -4.6743 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 -5.2424 -2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -5.7846 -4.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 -5.7493 -4.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 -5.1709 -2.6115 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 11 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 38 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 39 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 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 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 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 45 1 0 0 0 0 M END > ZINC02763197 $$$$ ZINC02765939 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 -0.7733 0.1553 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 1.5380 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 2.3707 0.9597 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2908 2.9994 2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 3.6741 2.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 3.4146 1.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 2.6399 0.9479 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8675 3.9401 2.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 4.5044 3.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 5.0441 4.3565 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 4.6654 4.4451 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 5.5197 5.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8305 5.6398 6.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6815 6.4800 7.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 7.2108 7.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 7.1018 6.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3658 6.2568 5.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 6.1150 4.5287 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 7.0865 3.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 7.6482 3.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4199 8.4128 2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 8.6113 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 8.0494 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 7.2880 2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 0.2580 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 -0.4642 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -0.3131 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9185 1.4353 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 2.0064 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7514 2.9826 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 3.2398 2.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7695 4.9078 2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4581 4.0529 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 4.1897 4.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 5.0739 6.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4777 6.5693 8.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 7.8690 8.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 7.6737 6.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 7.4899 4.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5664 8.8528 2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 9.2061 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1631 8.2068 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9377 6.8493 2.0562 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 7 1 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 9 1 0 0 0 0 6 7 2 0 0 0 0 6 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 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 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 > ZINC02765939 $$$$ ZINC02777090 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 -3.4846 -1.0719 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 -0.3110 1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 -0.7533 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.0039 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1943 -0.7235 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 -0.0435 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 1.3743 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 2.1351 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 3.4953 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 4.1401 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 3.4317 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1095 2.0255 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 1.3057 0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6911 -0.7729 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7367 -0.1599 -0.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7043 -2.1173 0.0562 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9228 -2.8086 0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 -4.1039 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2172 -4.8311 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2337 -6.2250 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4372 -6.9032 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6347 -6.1963 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6192 -4.8127 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4206 -4.1286 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4073 -2.3968 -0.1194 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6684 -7.0877 0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0763 -8.3669 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7240 -8.2360 0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0915 -0.7568 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0175 -0.8588 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2904 -2.1422 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6244 -0.5241 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 0.7593 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8383 -0.5402 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 -1.8236 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 -1.8031 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5066 1.6462 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3736 4.0809 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 5.2193 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 3.9468 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -2.6063 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0069 -4.6483 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3067 -6.7714 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -4.2688 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0874 -8.5570 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5976 -9.1614 0.3328 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 3 34 1 0 0 0 0 3 35 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 36 1 0 0 0 0 6 7 1 0 0 0 0 6 14 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 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 11 2 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 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 41 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 42 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 43 1 0 0 0 0 21 28 1 0 0 0 0 21 22 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 44 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > ZINC02777090 $$$$ ZINC02820830 -OEChem-08230709453D 46 48 0 0 0 0 0 0 0999 V2000 9.7580 -6.5745 2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9965 -6.0499 1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0772 -7.1328 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5265 -4.8096 2.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6243 -5.6825 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5598 -4.6158 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6763 -3.3027 -0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 -2.5394 -0.0842 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4339 -3.0129 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7761 -4.7705 -0.0794 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2188 -2.3386 -0.0627 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1961 -0.9910 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2385 -0.3654 -0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 -0.2745 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8807 1.1226 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 1.7895 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 1.0710 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -0.3239 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 -0.9930 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 1.7905 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 -1.2162 1.7508 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 3.1340 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 3.8485 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 3.1843 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3805 -7.4581 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0232 -6.8362 3.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9881 -5.8030 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9595 -6.7590 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3424 -7.3945 2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6996 -8.0164 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7566 -4.0381 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7917 -5.0713 3.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4088 -4.4358 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2467 -6.5661 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5066 -5.3087 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3872 -2.8377 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 1.6790 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6575 2.8693 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 -0.8790 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7241 -2.0728 -0.0394 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 -2.1441 1.1982 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1807 3.6581 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 4.9283 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 3.7432 0.0014 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 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 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 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 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 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 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 40 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 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > ZINC02820830 $$$$ ZINC02830510 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 -9.0164 -0.4135 1.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7432 -0.3851 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2936 -0.0512 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2302 -0.8835 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0267 -0.3643 -0.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 0.9417 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4877 1.5430 0.1546 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6589 1.6576 -0.3411 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 1.0060 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 -0.2104 -0.6084 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 1.7600 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 1.1072 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 1.8656 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 3.2642 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 3.9720 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4877 3.3031 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 1.9084 -1.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 1.1913 -1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 1.5026 -1.8383 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 2.6391 -1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7532 3.7664 -1.7555 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4220 -2.3541 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5255 -3.1836 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7118 -4.5510 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7794 -5.0994 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6695 -4.2814 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4963 -2.9123 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0408 -0.7409 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3254 -1.1053 2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8776 0.5855 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3731 0.3705 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9671 -1.3621 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 2.6269 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2763 2.8392 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 0.0280 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 3.7882 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 5.0512 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 0.1120 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 2.6065 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4815 2.6781 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6890 -2.7568 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0203 -5.1943 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9187 -6.1703 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5015 -4.7150 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1918 -2.2746 -1.2103 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 7 1 0 0 0 0 3 4 2 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 6 7 1 0 0 0 0 6 8 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 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 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 21 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 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 20 40 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 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > ZINC02830510 $$$$ ZINC02837690 -OEChem-08230709453D 42 44 0 0 0 0 0 0 0999 V2000 0.5702 -0.4282 -1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 0.0438 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1393 1.5732 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 2.0452 1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 3.5516 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8987 4.2635 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 5.6333 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 6.3688 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 5.6106 1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 4.2384 1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 6.8722 2.3337 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2659 8.2792 1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7604 7.7095 1.2427 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 9.6270 2.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3483 10.5478 1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 10.1948 0.9834 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 11.9867 1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 12.5389 1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 13.8835 1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4414 14.6828 2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7481 14.1409 2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 12.7984 2.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2837 12.2202 2.8800 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1498 12.9477 3.3317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 11.0168 2.8287 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5961 -0.0599 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 -1.5178 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 -0.0431 -2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3976 -0.3413 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 -0.3244 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8866 1.9415 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6695 1.9583 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 1.6770 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 1.6601 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 3.7258 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7613 6.1569 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 3.6985 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 9.9087 2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 11.9153 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3019 14.3127 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 15.7342 2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 14.7701 3.0689 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 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 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 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 37 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 38 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 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 23 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 > ZINC02837690 $$$$ ZINC02846116 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 3.6157 -6.3420 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -4.8201 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 -4.1647 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 -2.6428 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 -2.0306 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 -0.6714 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 0.0667 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3839 1.4366 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 2.1483 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3685 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 -1.2900 2.6074 0.0212 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 4.0350 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9776 3.4875 0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 5.3773 0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 6.3166 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 5.9849 0.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 7.7408 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 8.7710 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 9.9941 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 11.3577 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 12.2769 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8953 11.8646 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2163 10.5246 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 9.5706 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 8.2235 0.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -6.6551 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 -6.6462 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6006 -6.8089 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3127 -4.5070 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 -4.5159 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -4.4778 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8334 -4.4688 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -2.3297 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 -2.3386 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 -0.4518 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 1.9795 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9235 -0.5605 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 5.6418 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 8.7009 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4707 11.6838 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 13.3312 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6838 12.6026 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2513 10.2160 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 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 14 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 38 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 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 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 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 > ZINC02846116 $$$$ ZINC02852888 -OEChem-08230709453D 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 $$$$ ZINC02863203 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 12.6814 -1.7398 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9883 -0.2661 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2850 0.1607 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5467 1.5409 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6938 1.9567 -0.2207 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5048 2.3970 -0.1509 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3279 1.1854 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2318 1.9131 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9951 0.6167 -0.2014 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8783 3.0377 -0.0558 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4961 1.8698 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1756 2.6398 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0844 1.7177 -0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8318 2.2422 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6571 3.6168 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3839 4.1507 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 3.3184 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 1.9431 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 1.4049 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.1250 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8775 0.6727 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 -0.1745 1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 -0.6278 2.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 -0.2472 3.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 0.5969 3.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 1.0577 2.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6233 -2.1476 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7281 -1.8884 -0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4706 -2.2492 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0965 -0.5502 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5660 1.1934 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5345 1.2945 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1057 3.3162 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1372 3.2151 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5172 4.2696 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2502 5.2205 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 3.7384 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8614 0.3351 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -0.4756 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 -1.2836 2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 -0.6061 4.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4426 0.8966 4.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 1.7174 2.3474 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 9 1 0 0 0 0 3 30 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 7 1 0 0 0 0 6 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 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 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 37 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 38 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 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 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC02863203 $$$$ ZINC02865449 -OEChem-08230709453D 48 51 0 1 0 0 0 0 0999 V2000 -8.4405 -2.1147 -2.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1114 -1.2995 -1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6045 -1.0411 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2754 -0.2259 0.0302 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8733 0.6854 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5930 -1.0548 1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8119 0.1334 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7492 -0.6464 0.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 -0.1515 0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3855 1.1549 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0236 1.7392 0.0377 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8666 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2086 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 1.2803 1.9798 0.0005 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3261 2.8599 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 4.0385 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 4.8602 -2.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 4.5059 -3.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 3.3335 -3.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 2.5044 -2.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 1.3567 -2.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.7516 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 1.0136 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 0.3818 1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8489 -0.5095 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 -0.7720 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 -0.1446 -1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1321 -1.5600 -3.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9099 -3.0661 -2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5141 -2.2987 -2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4199 -1.8542 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6420 -0.3480 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2961 -0.4864 -2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -1.9926 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9952 -1.9662 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3585 -0.4741 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6516 -1.3147 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 2.8365 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 2.6010 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 4.3173 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 5.7794 -2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 5.1482 -4.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 3.0580 -4.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2459 0.5853 2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 -1.0007 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3772 -1.4681 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7469 -0.3506 -2.0543 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 3 34 1 0 0 0 0 3 35 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 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 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 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 24 1 0 0 0 0 15 16 1 0 0 0 0 15 40 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 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 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 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC02865449 $$$$ ZINC02865450 -OEChem-08230709453D 48 51 0 1 0 0 0 0 0999 V2000 -8.4163 -2.1446 2.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0990 -1.3148 1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5927 -1.0557 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2754 -0.2259 0.0294 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8733 0.6854 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6048 -1.0403 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8119 0.1334 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7493 -0.6464 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 -0.1515 0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3855 1.1549 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0236 1.7393 0.0306 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8666 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2086 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 1.2803 1.9798 0.0005 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3261 2.8599 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 4.0385 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 4.8602 -2.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 4.5059 -3.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 3.3335 -3.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 2.5044 -2.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 1.3567 -2.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.7516 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 1.0136 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 0.3818 1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8489 -0.5094 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 -0.7720 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 -0.1446 -1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8861 -3.0955 2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0994 -1.6002 3.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4894 -2.3291 2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6292 -0.3639 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4158 -1.8592 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0625 -2.0066 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2759 -0.5113 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 -1.9516 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6634 -1.3001 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3788 -0.4491 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 2.8365 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 2.6010 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 4.3173 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 5.7794 -2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 5.1482 -4.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 3.0580 -4.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2459 0.5853 2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 -1.0007 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3772 -1.4681 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7469 -0.3506 -2.0543 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 3 34 1 0 0 0 0 3 35 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 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 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 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 24 1 0 0 0 0 15 16 1 0 0 0 0 15 40 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 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 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 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC02865450 $$$$ ZINC02867743 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 -3.8797 -2.3172 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8278 -0.8152 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0092 -0.0970 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9980 1.2598 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 1.9546 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 1.2188 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6255 -0.1762 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 1.9465 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3629 3.3288 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 3.9588 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7335 3.2840 0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 5.4359 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 6.0937 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 7.4686 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7254 8.1954 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 7.5498 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 6.1738 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 5.3646 -1.5897 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 1.2384 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 0.0234 -0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 1.9403 -0.5124 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3225 1.2727 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 -0.1329 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8574 -0.2666 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3584 0.9740 -0.9973 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 1.8145 -0.8803 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 -1.5581 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9927 -2.6001 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9568 -2.7428 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 -2.6949 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9495 -0.6257 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9230 1.8012 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7159 -0.7430 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 3.9142 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0653 5.5279 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 7.9787 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7552 9.2715 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2997 8.1224 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 2.9100 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 -0.9137 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6578 -1.8791 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6432 -1.4060 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 -2.3232 -0.4118 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 11 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 33 1 0 0 0 0 8 9 1 0 0 0 0 8 19 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 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 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 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 26 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 27 1 0 0 0 0 25 26 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 > ZINC02867743 $$$$ ZINC02875472 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 2.1221 4.8185 5.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8413 4.7447 3.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 3.2849 3.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 3.2111 1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 1.7732 1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 1.0541 1.4683 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -0.1530 1.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 -0.7747 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3411 0.5546 0.9613 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 -2.0827 0.3151 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 -2.9255 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8067 -2.5415 0.5125 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5181 -4.3137 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 -4.7575 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 -6.0570 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9103 -6.9239 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 -6.4970 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 -5.1937 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 -4.7728 -0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8369 -5.6656 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5431 -5.7843 -1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5757 -6.6964 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9126 -7.4833 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2142 -7.3629 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1773 -6.4561 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 4.4033 5.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 4.2464 5.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 5.8585 5.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 5.1600 3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 5.3169 3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 2.8697 3.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 2.7128 3.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 3.6263 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 3.7832 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 -2.3891 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 -4.0841 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 -6.4002 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -7.9396 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 -7.1787 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 -5.1671 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1232 -6.7919 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 -8.1928 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4793 -7.9786 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 -6.3622 1.9100 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 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 8 9 1 0 0 0 0 8 10 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 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 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 > ZINC02875472 $$$$ ZINC02875496 -OEChem-08230709453D 49 52 0 0 0 0 0 0 0999 V2000 -0.0112 1.0753 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 1.7448 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 3.1046 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 3.8479 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1115 5.2519 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 5.9457 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 5.2641 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3459 3.9060 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 3.1668 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 1.7617 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 7.7077 0.0322 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 8.1636 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 9.6650 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9525 10.3593 0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1677 10.2364 0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2889 11.6291 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 12.1849 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 13.5568 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 14.3810 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 13.8249 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3492 12.4529 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 15.7711 -0.3847 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 16.3649 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5867 17.8880 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 18.2282 -1.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9632 17.6670 -1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8364 16.1416 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -0.0046 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 1.1761 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 3.6103 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 5.7840 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2256 5.8259 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2973 3.3950 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 1.2288 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3036 7.7586 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 7.7566 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9623 9.6838 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0853 11.5440 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 13.9890 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7374 14.4656 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 12.0204 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 15.9890 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 16.0989 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6738 18.2693 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 18.3295 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1193 18.0419 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8093 17.9480 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7260 15.7127 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7344 15.7615 -2.1853 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 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 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 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC02875496 $$$$ ZINC02911533 -OEChem-08230709453D 47 50 0 1 0 0 0 0 0999 V2000 0.0270 1.0826 -2.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 1.5919 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 1.0729 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8003 1.6754 1.4911 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 0.9486 2.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0721 1.1543 4.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 0.6068 4.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 -0.1862 4.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 -0.3491 3.2489 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 0.2003 2.3761 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6487 -0.8182 5.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0344 -0.7419 5.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 -1.3572 6.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1988 -2.0514 7.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8204 -2.1313 7.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 -1.5144 6.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 -1.5447 6.6946 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 -0.3090 6.9969 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1266 -0.4383 6.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 0.7952 6.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 -0.0188 8.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 -1.0531 9.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 -0.7907 10.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2708 0.5074 11.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3324 1.5472 10.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 1.2806 8.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 2.8248 10.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6099 3.0246 12.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 1.4524 -3.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 1.4400 -2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 -0.0073 -2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 1.2346 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6779 2.6819 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 -0.0171 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 1.4302 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5102 -0.2028 4.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8789 -1.2966 6.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8085 -2.5332 8.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 -2.6742 8.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 -2.3718 6.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 -2.0680 9.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 -1.6006 11.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 0.7123 12.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 2.0885 8.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 2.6694 12.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4676 2.4704 12.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 4.0865 12.3126 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 3 34 1 0 0 0 0 3 35 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 7 20 1 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 11 16 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 37 1 0 0 0 0 14 15 2 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 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 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 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC02911533 $$$$ ZINC02912735 -OEChem-08230709453D 47 50 0 1 0 0 0 0 0999 V2000 7.4019 1.2237 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4460 0.0303 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 0.5286 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 -0.8832 -0.2075 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 -0.0439 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 -0.7466 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -0.1133 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 1.2967 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 1.9360 0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 1.2791 0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 2.0264 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4448 3.0159 1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6518 3.6865 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6545 3.3789 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 2.3909 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2639 1.7048 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 0.6864 -1.6477 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 -0.6895 -1.1719 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5085 -1.3061 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1336 -0.7868 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 -1.2010 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5181 -2.0437 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7845 -2.5095 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8611 -2.1405 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6638 -1.2994 -1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3964 -0.8314 -1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1069 -2.6025 0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2354 -3.4645 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4304 0.8688 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1947 1.8939 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2617 1.7587 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6533 -0.6398 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5862 -0.5046 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 1.1988 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8622 1.0636 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 3.2599 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8141 4.4556 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5918 3.9143 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2497 2.1558 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9625 0.8902 -2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6788 -2.3348 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9355 -3.1645 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5003 -1.0109 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2423 -0.1766 -2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9056 -2.9387 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2783 -3.7599 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6204 -4.3522 0.9976 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 3 34 1 0 0 0 0 3 35 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 7 20 1 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 11 16 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 37 1 0 0 0 0 14 15 2 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 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 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 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC02912735 $$$$ ZINC02941665 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 13.4299 5.3289 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5156 6.3920 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8646 6.5747 -1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0796 5.9528 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1801 6.7300 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8633 6.3306 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4428 5.1468 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3500 4.3657 -0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6642 4.7735 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1104 4.7392 -0.0449 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1235 5.6570 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3956 6.8432 -0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7215 5.2263 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 5.9952 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 5.3578 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 3.9505 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0661 3.5675 0.0007 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 3.1738 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 1.7767 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 1.0748 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 1.7484 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 3.1274 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 3.8546 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 5.2042 0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 5.9636 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 7.1752 0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2913 4.3841 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4686 5.6466 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1813 5.1987 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6542 7.3368 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7259 5.6299 -2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2132 7.3321 -2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9032 6.8924 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5077 7.6507 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1612 6.9383 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0272 3.4424 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3691 4.1687 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8963 3.7959 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6612 7.0731 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 1.2483 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 -0.0051 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 1.1891 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 3.6424 0.0871 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 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 39 1 0 0 0 0 15 25 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 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 1 0 0 0 0 25 26 2 0 0 0 0 M END > ZINC02941665 $$$$ ZINC02950439 -OEChem-08230709453D 48 51 0 1 0 0 0 0 0999 V2000 1.8962 3.1824 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3115 1.7969 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 1.4751 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -0.0027 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 -0.3278 0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 0.6423 0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 -0.9191 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 -0.7130 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3839 -1.5685 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2935 -2.6296 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 -2.8402 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 -1.9872 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 -2.2483 -2.1213 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 2.3790 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 2.7737 0.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5407 2.7686 -1.5287 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 3.6677 -1.6911 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4351 3.4427 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 5.1175 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2942 3.4728 -3.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8614 2.0809 -3.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 1.0057 -3.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0691 -0.0841 -3.6342 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8427 -0.9754 -3.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2698 0.2741 -3.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1925 1.6460 -2.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2785 2.2904 -2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4131 1.5841 -1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4946 0.2309 -2.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4344 -0.4250 -2.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 3.5069 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 3.1713 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 3.8712 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3867 0.1147 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2939 -1.4094 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1337 -3.2961 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 -3.6703 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0569 2.4538 -2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0743 5.7864 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7889 5.2563 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 5.3425 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 4.2023 -3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 3.6111 -3.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 1.0011 -4.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2223 3.3433 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2529 2.0830 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3980 -0.3137 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5073 -1.4784 -2.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 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 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 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 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 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 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 20 43 1 0 0 0 0 21 26 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > ZINC02950439 $$$$ ZINC02956141 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 -2.4225 -0.1243 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3906 1.0563 0.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 1.7544 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 1.3109 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 2.0153 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 3.1726 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 3.6229 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 2.9166 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 3.3558 -1.3836 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 4.5532 -2.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 3.8850 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 3.2097 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 3.6963 0.1881 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8501 2.8908 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6613 1.5365 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8805 1.4499 0.1098 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2151 3.4550 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4072 4.8103 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7771 5.3143 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0283 6.6919 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3125 7.1461 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3706 6.2518 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1448 4.8916 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8467 4.4056 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6206 3.0748 0.5608 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3808 2.5705 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2223 1.3639 0.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6692 -0.8270 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2139 0.1373 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -0.5835 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 0.4112 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 1.6655 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 4.5227 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 5.3731 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2216 4.4084 -2.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9475 4.7915 -2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3527 4.8514 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3878 0.7389 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5699 5.4898 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2091 7.3931 0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5056 8.2085 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3809 6.6246 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9759 4.2045 0.7520 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 12 1 0 0 0 0 11 37 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 38 1 0 0 0 0 17 26 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 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 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > ZINC02956141 $$$$ ZINC02956142 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 -12.7010 8.1482 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6974 8.9386 -0.3134 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4136 8.4999 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1289 7.3327 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8260 6.8809 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7986 7.6005 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0830 8.7728 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3905 9.2197 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0784 9.4775 -1.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4437 10.6699 -2.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4758 7.1452 0.0695 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2154 5.7875 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0702 5.1704 0.3867 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 3.8420 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1406 3.1071 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3403 4.4083 -0.0025 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7094 3.1674 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 3.9005 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3174 3.1828 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 3.8850 1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0398 3.2006 1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 1.8137 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 1.1034 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 1.7777 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4635 1.0867 0.9858 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 1.7044 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6399 1.0421 0.5923 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7023 7.1459 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4891 8.0870 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6773 8.6089 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9272 6.7738 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6071 5.9695 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6133 10.1282 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9230 11.3630 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5507 11.1338 -2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1360 10.4223 -2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7432 7.7809 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2770 2.0357 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 4.9796 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 4.9645 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 3.7426 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 1.2853 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 0.0241 1.4451 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 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 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 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 38 1 0 0 0 0 17 26 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 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 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > ZINC02956142 $$$$ ZINC02956255 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 11.1408 -3.6998 -1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8100 -3.1869 -1.5261 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8820 -3.9790 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2459 -5.2249 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3036 -6.0317 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9963 -5.6015 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6262 -4.3553 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5708 -3.5456 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3039 -3.9199 -0.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0317 -2.5728 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.9533 0.1335 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -0.6375 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 0.0823 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1656 -1.2157 0.3630 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 0.0401 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 -0.6769 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 0.0427 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 -0.6456 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3564 0.0492 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3577 1.4272 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 2.1130 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 1.4339 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 2.1095 0.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 1.4893 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 2.1376 0.7008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5327 -0.6140 -0.0675 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 0.1661 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7791 -2.9700 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5231 -3.8927 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1353 -4.6279 -2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2670 -5.5642 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5894 -7.0007 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2617 -6.2341 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2850 -2.5783 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 -4.5603 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0751 1.1426 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 -1.7456 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 -1.7146 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 1.9630 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 3.1820 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8001 0.6621 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7066 0.9154 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5926 -0.4840 -0.1582 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 9 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 > ZINC02956255 $$$$ ZINC02956256 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 -7.0514 1.4061 14.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5399 0.4268 13.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0388 1.1568 12.3048 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5429 0.4309 11.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5386 -0.9509 11.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0358 -1.7034 10.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5325 -1.0837 9.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5286 0.3152 9.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0378 1.0792 10.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0395 2.4287 10.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5620 3.0868 9.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 4.3036 8.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0154 2.3583 7.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0032 0.9896 7.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 3.0917 6.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 4.4589 6.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 4.7717 5.0634 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5218 3.0660 4.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9943 2.4275 5.6461 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9731 2.5500 3.4282 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 3.4018 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4143 4.5555 2.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 5.3914 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 5.0847 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 3.9400 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 3.0965 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1188 1.9703 1.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 1.7183 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4336 0.8493 15.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2347 2.0520 14.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8503 2.0145 14.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3566 -0.2191 13.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7410 -0.1816 13.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9307 -1.4484 12.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0389 -2.7817 10.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 -1.6739 8.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6122 0.4223 7.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8675 5.1574 7.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 1.5987 3.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 4.7976 2.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7002 6.2867 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 5.7410 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 3.7033 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 0.7915 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 2.5429 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 1.6283 -0.2348 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 14 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 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 37 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 38 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 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 27 28 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 > ZINC02956256 $$$$ ZINC02956257 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 -1.0753 11.8675 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 10.3523 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 9.6948 0.3138 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 8.3373 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2308 7.6539 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 6.2906 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 5.5682 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 4.1495 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1015 3.4716 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 4.2319 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3954 3.6448 0.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 5.5752 0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 6.2537 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 7.6417 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1246 1.9904 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 1.3154 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7355 -0.3767 0.4138 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -0.0184 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 1.3019 0.1907 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 -0.8949 0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 -2.2671 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 -3.1780 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 -4.5340 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -4.9888 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 -4.0839 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 -2.7221 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 -4.5327 -1.4475 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -5.9487 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 12.1697 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0344 12.3690 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6475 12.1433 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7087 10.0766 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9589 10.0501 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 8.2074 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 5.7673 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 3.6137 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 8.1784 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3019 1.6987 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.5558 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6407 -2.8253 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2212 -5.2405 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1738 -6.0498 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 -2.0165 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 -6.3704 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -6.3850 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -6.1708 -2.0349 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 14 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 13 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 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 37 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 38 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 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 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 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC02956257 $$$$ ZINC02956286 -OEChem-08230709453D 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 $$$$ ZINC02960843 -OEChem-08230709453D 41 43 0 0 0 0 0 0 0999 V2000 9.7020 4.5302 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5015 3.5817 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2072 4.3975 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0066 3.4491 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7977 4.2110 -0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 3.5165 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 4.1970 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 3.4961 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 2.0986 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 1.4182 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6529 2.1266 -0.0209 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 -1.0772 1.9371 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 -1.1872 -0.7125 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 -2.0123 0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6009 -2.5712 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9356 -3.9452 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2457 -4.3467 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2855 -3.4282 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9949 -2.0763 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6855 -1.6648 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8624 -0.0902 0.0368 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6605 5.1634 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6768 5.1538 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6241 3.9490 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5430 2.9485 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5267 2.9581 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1656 5.0307 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1819 5.0211 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0481 2.8159 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0318 2.8254 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 5.2769 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 4.0255 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 0.3384 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 1.6017 -0.0327 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 -2.1500 -4.6862 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4741 -5.4023 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3114 -3.7656 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7930 -1.3489 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 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 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 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 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 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 M END > ZINC02960843 $$$$ ZINC03115823 -OEChem-08230709453D 42 45 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 -1.2348 1.7456 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 3.1054 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 3.8486 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1117 5.2530 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 5.9421 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 5.2677 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 3.9088 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 3.1673 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 1.7621 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 7.3008 0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 7.9659 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 9.4572 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9717 9.9063 0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 10.2919 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 11.6674 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 12.3395 0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 13.6696 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 14.2972 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 12.9433 0.0265 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 15.7639 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 16.4923 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 15.9031 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 14.4827 0.0695 C 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 -2.1530 1.1770 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 3.6110 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 5.7849 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 5.8342 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2955 3.4012 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 1.2294 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 7.6758 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 7.6847 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0574 9.9327 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5993 16.0735 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 16.0000 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 17.5552 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 16.3540 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 15.8789 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 16.5266 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2127 14.0238 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0727 14.5159 -0.9328 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 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 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 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 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 20 1 0 0 0 0 16 17 2 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 M END > ZINC03115823 $$$$ ZINC03221213 -OEChem-08230709453D 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-08230709453D 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 $$$$ ZINC03231122 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 -2.3913 1.2462 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 2.0413 0.0189 O 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 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -0.6849 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 0.0338 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 1.4158 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 2.0918 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 3.4505 0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 4.0923 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 2.1160 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 1.3584 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 -2.1603 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 -2.7846 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -2.8158 -0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 -4.2010 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -5.0422 -0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6064 -6.3819 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -7.3869 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8988 -8.7013 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 -9.1441 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 -10.5083 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 -10.8943 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8878 -9.9500 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 -8.6165 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 -8.1800 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 -6.8262 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8518 -5.3023 -0.0696 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 0.6123 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2650 1.8980 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4115 0.6220 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -0.5572 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 -0.4900 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 3.8104 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 5.1735 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 3.7825 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8180 0.7254 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8003 0.7349 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6264 2.0372 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 -2.3177 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 -7.0876 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -9.4287 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7736 -11.2506 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1099 -11.9461 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9162 -10.2798 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4161 -7.8966 -0.0931 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 13 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 12 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 28 1 0 0 0 0 16 17 2 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 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 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 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC03231122 $$$$ ZINC03253996 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 -0.3571 2.7804 1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 3.2338 2.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 2.4649 3.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3696 1.2438 2.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 0.8048 1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7064 2.9418 4.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5873 2.2702 5.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 4.1212 5.2954 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0132 4.5705 6.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0157 3.9292 7.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3837 4.7191 8.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 5.7980 8.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 5.7364 7.1037 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8214 6.6927 6.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5421 7.8276 7.3536 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 8.6682 6.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 9.9116 7.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 10.6464 6.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 10.2026 5.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 8.9915 5.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 8.2482 5.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 6.6854 5.3923 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4567 4.3866 9.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 1.2154 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 2.6825 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 1.2411 -2.1283 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 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 3.3721 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 4.1795 3.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 0.6443 3.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 -0.1396 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6581 4.6571 4.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4489 2.9780 6.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 10.2862 8.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 11.5930 7.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 10.7975 5.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 8.6322 4.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4116 4.7850 8.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5318 3.3044 9.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2029 4.8298 10.1622 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 9 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 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 36 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 37 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 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 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 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > ZINC03253996 $$$$ ZINC03256677 -OEChem-08230709453D 45 47 0 0 0 0 0 0 0999 V2000 5.4196 11.4880 1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1415 10.9698 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3953 10.2852 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 12.1415 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 9.9794 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 10.3979 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 8.8349 0.3470 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 7.8115 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2358 8.6854 0.1072 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 6.4275 0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 5.7009 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0995 6.2568 0.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 4.2280 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 3.5868 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 2.2118 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 1.4647 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1225 2.0936 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 3.4734 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.3546 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 0.0011 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 -0.7541 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 -2.1295 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 -2.7545 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -2.0047 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 -0.6286 1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6898 10.6533 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2406 12.2043 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5264 11.9758 1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1972 9.9159 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2163 11.0014 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6655 9.4504 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 12.6292 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5833 12.8578 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5642 11.7723 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 11.3995 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 5.9839 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 4.1669 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 1.7171 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 0.3883 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1049 3.9637 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 -0.2667 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 -2.7176 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4349 -3.8303 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -2.4953 2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 -0.0433 1.9726 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 9 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 8 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 36 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 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 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 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 43 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 > ZINC03256677 $$$$ ZINC03268551 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 0.7273 -0.1541 -5.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 0.4404 -4.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 1.4338 -3.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 2.0638 -3.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 1.7291 -3.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 2.3636 -2.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 3.3473 -1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8353 3.6834 -1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 3.0426 -2.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 4.6384 -0.5437 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1891 4.0290 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2076 3.4378 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8554 4.5434 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2165 5.6081 0.2856 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2982 5.3526 -0.4563 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5392 1.9973 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5980 1.4709 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5175 -0.2384 0.0084 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 -0.0793 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 1.2094 0.9549 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4080 -1.1124 1.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 -0.7975 2.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6035 -1.7675 3.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 -3.0469 3.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2855 -3.3642 2.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 -2.4050 1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 -0.9119 -6.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 -0.6093 -4.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 0.6354 -6.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 0.8956 -5.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 -0.3492 -4.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 0.9688 -3.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 2.1013 -2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8611 3.3020 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 5.5323 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7085 4.5075 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2903 1.9551 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8346 0.2020 2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6974 -1.5264 3.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6255 -3.8014 3.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6880 -4.3648 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8343 -2.6540 1.4203 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 11 1 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 35 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 16 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 16 20 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 18 19 1 0 0 0 0 19 20 2 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 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 > ZINC03268551 $$$$ ZINC03273697 -OEChem-08230709453D 43 45 0 1 0 0 0 0 0999 V2000 0.2795 -4.2252 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1752 -2.7218 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 -2.1311 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 -0.7463 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 0.0107 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.4113 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 2.1034 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 1.4354 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 0.0760 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 -0.6727 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 -2.0080 0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 -0.0838 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 1.1243 0.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6397 -0.8198 -0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9018 -0.1021 -0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7964 0.8026 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2954 0.2752 -1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9698 -0.9799 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6944 -2.1000 0.9441 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2311 -0.5201 0.6894 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1963 -1.2894 1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8364 -2.0749 2.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7910 -2.8329 3.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1046 -2.8107 2.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4670 -2.0293 1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5167 -1.2644 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1173 -2.0044 1.0327 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 -4.5906 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 -4.6478 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 -4.5246 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9744 -2.7459 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 1.9398 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 3.1832 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 2.0059 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 -0.4264 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5229 0.9100 -1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4008 -0.6296 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2428 0.8139 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4696 0.3440 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8108 -2.0927 2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5112 -3.4435 3.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8493 -3.4041 3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8004 -0.6512 0.0778 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 11 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 12 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 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 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 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 36 1 0 0 0 0 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 27 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC03273697 $$$$ ZINC03291702 -OEChem-08230709453D 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 $$$$ ZINC03295143 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 11.9797 3.7803 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6050 4.0838 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9405 2.8935 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8556 1.9039 -0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0885 2.4366 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4810 2.7196 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5833 3.6782 -0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4056 3.1604 -0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5029 1.8513 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 1.5429 -0.0658 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 0.7068 -0.0447 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7666 1.8578 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 1.0808 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4973 -0.1316 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 1.7933 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 -1.2149 1.7508 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 3.1346 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 3.8519 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 3.1915 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 3.8643 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 3.4735 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6762 4.2143 1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4836 3.8370 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7001 4.2278 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3615 3.4870 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7937 4.4901 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1626 5.0690 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0142 1.8803 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 2.4382 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8217 2.4803 0.8686 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 -2.1428 1.1982 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 4.9316 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 3.7526 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 4.9394 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 2.3984 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7624 3.7423 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4964 5.2894 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2344 3.9359 2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4372 4.3647 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6633 2.7619 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5203 5.3029 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2753 3.9590 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 3.7654 -2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 2.4119 -1.2004 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 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 6 1 0 0 0 0 4 5 1 0 0 0 0 5 29 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 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 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 21 26 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 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 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC03295143 $$$$ ZINC03310799 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 1.5850 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 2.6775 -1.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 3.1380 -3.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 2.4844 -3.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5725 1.3752 -2.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 0.9268 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3396 -0.1609 -0.9792 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7627 2.9306 -4.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 3.9897 -5.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 4.7152 -4.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4715 4.3140 -3.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 4.9250 -3.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8613 5.8804 -5.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 6.4005 -6.8431 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 7.4131 -7.4232 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 8.0193 -6.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5218 7.0001 -5.5612 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 9.2021 -7.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 9.6752 -6.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6652 10.7764 -7.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 11.4182 -8.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0405 10.9575 -9.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 9.8541 -8.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 4.3982 -6.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6439 3.6780 -7.7108 C 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 -1.7514 1.2020 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 1.2182 2.1499 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 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 3.1831 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4623 0.8609 -3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 0.0467 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 9.1778 -6.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 11.1411 -6.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 12.2824 -8.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 11.4629 -10.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5169 9.4955 -9.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2211 4.1291 -6.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0962 5.4757 -6.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 3.9735 -8.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 3.9471 -7.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7241 2.6004 -7.5678 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 8 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 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 34 1 0 0 0 0 8 9 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 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 17 18 2 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 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > ZINC03310799 $$$$ ZINC03333712 -OEChem-08230709453D 46 50 0 0 0 0 0 0 0999 V2000 3.6121 4.2511 1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 4.3929 2.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 4.0905 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 4.4487 2.5202 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 4.9402 3.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 4.8134 3.4646 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 5.3640 5.1475 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 5.7126 6.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 5.6560 5.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 6.1649 7.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 6.5240 8.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 6.9427 9.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 6.9992 9.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 7.4210 11.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0537 7.4635 11.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9382 7.0940 10.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4836 6.6804 9.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 6.6221 8.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 6.2258 7.6611 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 3.5954 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 2.0886 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3782 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 1.2108 -0.6810 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 0.0347 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4199 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 -0.8506 -0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 -2.1061 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 -2.0147 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9342 5.1873 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 4.0126 2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 3.4509 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 5.4091 5.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6673 6.4696 8.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 7.2235 10.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 7.7099 11.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 7.7882 12.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0019 7.1366 10.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1825 6.3980 8.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 3.9767 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 3.9458 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 1.9042 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -0.5565 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 1.9774 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 -2.2150 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -2.9369 0.0476 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 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 20 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 33 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 19 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 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 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 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 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 29 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC03333712 $$$$ ZINC03376566 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 -2.3913 1.2462 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 2.0413 0.0188 O 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 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -0.6849 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 0.0338 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 1.4158 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 2.0918 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 3.4505 0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 4.0928 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 2.1160 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 1.3584 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 -2.1603 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 -2.7846 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -2.8158 -0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 -4.2005 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 -5.0115 -0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -6.3456 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -7.3690 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 -6.9883 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7335 -7.9472 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3993 -9.2985 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 -9.6999 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 -8.7372 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 -9.1319 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -8.1914 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 -6.8411 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -5.3467 -0.0274 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2650 1.8980 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4115 0.6220 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 0.6123 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -0.5572 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 -0.4900 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 5.1739 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 3.7832 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 3.8111 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8180 0.7254 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8003 0.7349 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6264 2.0372 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 -2.3177 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 -5.9425 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7730 -7.6546 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1842 -10.0402 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 -10.7521 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4624 -10.1809 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 -8.5053 -0.0441 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 13 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 12 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 28 1 0 0 0 0 16 17 2 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 24 2 0 0 0 0 19 20 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 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC03376566 $$$$ ZINC03385966 -OEChem-08230709453D 47 51 0 0 0 0 0 0 0999 V2000 2.9830 6.5717 8.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 6.5378 8.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 6.9022 9.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 7.3606 10.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 7.6168 11.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 7.4245 11.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8073 6.9730 9.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 6.7056 9.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 6.2708 7.7811 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 6.1630 7.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 5.7141 6.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 5.6571 5.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2585 5.3653 5.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 4.9410 3.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 4.8138 3.4645 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1939 4.3928 2.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 4.0905 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 4.4487 2.5201 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 3.5954 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 2.0886 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3782 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 1.2108 -0.6810 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 0.0347 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4199 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 -0.8506 -0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 -2.1061 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 -2.0147 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6119 4.2506 1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 7.5502 8.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 6.3874 9.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 5.8022 7.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7756 7.5119 11.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 7.9708 12.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 7.6308 11.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 6.8269 9.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 5.4107 5.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 3.9767 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 3.9458 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 1.9042 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -0.5565 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 1.9774 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 -2.2150 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -2.9369 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 5.1865 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 4.0121 2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 3.4501 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 10 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 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 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 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 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 29 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 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 28 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC03385966 $$$$ ZINC03414928 -OEChem-08230709453D 49 51 0 1 0 0 0 0 0999 V2000 2.9209 1.9789 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4281 1.2509 -0.1188 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3183 0.1883 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 1.4384 1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 2.4308 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 0.9262 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1335 1.8023 0.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 3.2118 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2664 3.3479 2.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 3.2713 3.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 3.3909 4.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 3.5980 4.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 3.6803 3.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 3.5551 2.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0413 1.0128 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4953 1.6865 0.6505 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1581 -0.3060 0.0580 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 -1.1414 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8184 -0.9701 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9068 -1.7842 1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1402 -2.7993 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 -2.9713 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1751 -2.1494 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3061 -3.6799 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5067 -4.5581 -0.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2535 -3.4929 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 3.0414 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 1.5686 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 1.8453 -2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0382 1.3613 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 2.9502 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9305 3.0064 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 0.5125 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0779 0.4553 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7696 3.7945 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 3.5793 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7965 3.1139 2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 3.3263 5.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 3.6952 5.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 3.8422 4.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3761 3.6194 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 -0.6731 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 -0.1896 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5844 -1.6478 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4346 -3.7524 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -2.2813 -1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9776 -2.8549 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6945 -4.4531 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7085 -3.0927 2.6218 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 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 14 2 0 0 0 0 9 10 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 2 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 41 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 42 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 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 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 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > ZINC03414928 $$$$ ZINC03449233 -OEChem-08230709453D 47 49 0 0 0 0 0 0 0999 V2000 -0.1375 0.9226 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 1.5625 1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 3.0821 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 1.2104 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 1.0427 2.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9846 0.1445 2.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -0.3288 3.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 0.0870 4.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1800 0.9803 4.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4655 1.4617 3.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 2.3673 3.7972 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 2.6855 5.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 2.2750 6.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 3.5512 5.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5964 3.7970 6.9073 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0300 4.8125 6.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5876 5.2267 5.6588 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6175 5.9458 5.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7538 6.0269 7.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7518 5.3112 7.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8087 6.7654 7.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8351 6.7611 9.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8191 7.4578 10.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7858 8.1497 9.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7688 8.1534 7.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7868 7.4660 7.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2524 -0.1600 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9221 1.1735 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 1.2986 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 3.4707 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9342 3.5296 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 3.3286 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 0.1357 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 1.7385 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 1.5060 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 -0.1855 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 -1.0281 3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7273 -0.2877 5.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 1.3040 5.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9203 2.7661 3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 4.5168 4.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0644 3.0636 4.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0840 6.2175 9.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8379 7.4593 11.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5568 8.6895 9.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5259 8.6960 7.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7745 7.4700 6.1744 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 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 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 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > ZINC03449233 $$$$ ZINC03451055 -OEChem-08230709453D 44 46 0 1 0 0 0 0 0999 V2000 10.6254 2.9431 -2.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9234 3.4567 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4429 3.0739 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7410 3.5875 -0.0507 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2577 3.2118 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7631 5.0943 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1700 5.7998 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1864 7.1820 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8040 7.8587 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4017 7.1532 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3814 5.7710 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3130 3.1060 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4029 3.9075 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0473 1.7847 -0.0447 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 1.3419 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 2.0474 -0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 1.4770 -0.0130 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 -0.0168 1.3876 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 1.2217 -0.6643 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3853 0.0638 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 -0.3353 -0.0382 S 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 -2.3754 0.0455 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5321 1.8583 -2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1640 3.3892 -3.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6801 3.2158 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0167 4.5415 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3848 3.0105 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3496 1.9891 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9815 3.5201 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6907 5.2711 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7192 7.7333 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8192 8.9386 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8842 7.6818 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8484 5.2198 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7752 1.1437 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 3.1970 0.0085 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 1.2556 -1.7437 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 -0.6361 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 0.6689 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.6785 -0.8602 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 6 1 0 0 0 0 4 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 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 37 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 38 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 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 24 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC03451055 $$$$ ZINC03451058 -OEChem-08230709453D 44 46 0 1 0 0 0 0 0999 V2000 -0.7315 3.6053 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 2.0827 1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 1.5434 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 0.0139 0.0478 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5154 -0.3227 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -0.5148 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 -0.2213 -2.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -0.7026 -3.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 -1.4853 -3.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 -1.7828 -2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 -1.2979 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 -0.4985 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 0.0893 -0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -1.6098 0.7534 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0457 -2.0227 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1192 -1.4707 0.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 -1.9874 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5850 -1.4943 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7613 -2.1426 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7915 -3.3034 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6038 -3.8138 1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4227 -3.1674 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7168 -3.4467 1.6940 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.9714 -3.9299 1.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1504 -3.3416 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2559 4.0409 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3789 3.8701 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 3.9895 2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 1.6470 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 1.8179 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 1.9113 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6101 1.8808 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 0.3869 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5367 -0.4699 -4.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -1.8641 -4.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3885 -2.3943 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 -1.5306 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -2.1208 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5962 -0.5954 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6856 -1.7445 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6080 -4.7137 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0189 -3.9390 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2671 -2.3293 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0645 -3.3076 -0.3372 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 6 1 0 0 0 0 4 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 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 37 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 38 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 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 24 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC03451058 $$$$ ZINC03503848 -OEChem-08230709453D 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 $$$$ ZINC03507289 -OEChem-08230709453D 41 42 0 0 0 0 0 0 0999 V2000 -5.6634 3.4397 1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2562 3.1267 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2869 4.4121 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8630 2.5525 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 1.2845 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 0.7557 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 1.4987 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 2.7693 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8055 3.2948 0.5435 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 1.0498 1.7770 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 2.9531 -0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 1.2228 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4077 2.2869 -0.3093 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7126 1.9558 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0394 0.8096 -0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 2.9862 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3733 4.3041 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3430 5.2621 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6831 4.9195 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0601 3.6163 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.6465 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5743 1.0105 -0.0946 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9677 4.1631 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6711 3.8551 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6415 2.5240 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9520 2.4033 -0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9969 4.1892 -1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2946 4.8275 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5912 5.1355 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 0.7073 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 -0.2343 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 3.3476 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 4.2847 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 0.0121 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 0.8042 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 0.4417 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3283 4.5726 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0562 6.2819 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4379 5.6737 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1075 3.3560 -0.6018 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 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 1 0 0 0 0 10 35 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 36 1 0 0 0 0 13 37 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 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 M END > ZINC03507289 $$$$ ZINC03533556 -OEChem-08230709453D 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 $$$$ ZINC03558492 -OEChem-08230709453D 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 $$$$ ZINC03559758 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 -8.8324 -4.6627 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8663 -3.4763 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5209 -3.9575 0.0397 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5316 -3.0246 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8428 -1.6681 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8635 -0.7102 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4966 -1.0720 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2158 -2.4570 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2004 -3.4136 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 -2.4828 -0.0049 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 -0.7133 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 -0.2564 0.0233 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 -0.0162 1.3436 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 1.9356 0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 2.1147 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 3.5925 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 4.4051 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6241 5.6594 -0.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 5.7249 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 4.4295 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6455 4.1881 2.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 5.2158 3.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 6.5010 2.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 6.7589 1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1238 7.5132 3.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1775 7.1835 5.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6714 -5.2636 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6553 -5.2742 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8586 -4.2956 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0273 -2.8754 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0434 -2.8648 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8790 -1.3640 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1388 0.3341 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9402 -4.4617 0.0134 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 1.8621 1.8544 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 1.8640 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 4.0977 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 3.1924 2.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3124 5.0292 4.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 7.7586 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9536 6.4364 5.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 6.7832 5.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 8.0794 5.7591 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 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 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 35 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 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 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 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 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 27 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > ZINC03559758 $$$$ ZINC03581202 -OEChem-08230709453D 45 47 0 0 0 0 0 0 0999 V2000 1.3791 5.6581 -2.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4699 4.1350 -2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 3.5408 -0.9297 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 2.1829 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 1.5411 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 0.1618 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -0.5816 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5116 0.0605 -1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 1.4398 -1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -1.9393 -0.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 -2.5570 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5213 -1.8015 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7511 -2.4282 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8245 -3.8148 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 -4.5703 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 -3.9423 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0704 -4.4505 -0.5009 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3121 -3.8973 -1.4467 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4332 -2.5059 -1.1849 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3926 -4.8028 -1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7972 -4.0510 -3.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -2.9205 -3.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2233 -3.0411 -5.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 -4.2918 -5.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1582 -5.4231 -4.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5628 -5.3038 -3.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7282 -6.4092 -2.9062 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0303 6.0025 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 6.1113 -2.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3505 5.9456 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 3.8474 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 3.7906 -2.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 2.1197 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 -0.3379 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -0.5181 -2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 1.9396 -2.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -0.7231 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6558 -1.8400 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 -5.6487 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 -4.5297 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2068 -5.2152 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8002 -1.9428 -3.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0907 -2.1574 -5.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6730 -4.3846 -6.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9747 -6.3999 -5.4067 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 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 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 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 17 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 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 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 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 M END > ZINC03581202 $$$$ ZINC03635108 -OEChem-08230709453D 47 50 0 1 0 0 0 0 0999 V2000 8.3754 2.2245 4.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0327 3.6082 4.6455 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1235 3.9528 3.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7460 5.2791 3.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8231 5.6299 2.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2727 4.6545 1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6466 3.3261 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5746 2.9779 2.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 5.0091 0.7795 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 3.9675 0.0230 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7393 3.0132 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1786 4.3245 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6661 5.5586 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3015 5.4915 -0.2956 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 6.2548 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 4.1792 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 3.3905 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 2.0027 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2945 1.4165 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 2.1895 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 3.5614 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3645 3.8356 -1.6438 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 5.4583 -2.5455 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 2.6520 -2.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3287 2.0509 -3.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 1.5914 -3.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5564 2.7844 -2.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9280 3.4046 -1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1080 2.0875 5.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4810 1.6439 4.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7986 1.8866 3.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1741 6.0376 4.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5298 6.6627 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2155 2.5661 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8693 1.9455 2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 5.9445 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 6.4696 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 1.3945 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 0.3428 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 1.7113 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 4.1546 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4379 2.7836 -4.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7628 1.1934 -3.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2151 1.0823 -3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5964 0.8996 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6297 3.5053 -3.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5535 2.4416 -2.4029 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 33 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 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 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 21 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 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 41 1 0 0 0 0 22 28 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > ZINC03635108 $$$$ ZINC03635110 -OEChem-08230709453D 47 50 0 1 0 0 0 0 0999 V2000 4.2132 9.1193 4.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9619 7.9084 4.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4452 6.9428 3.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 5.7427 3.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 4.7614 2.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 4.9766 1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7203 6.1807 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 7.1584 2.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 3.9828 0.7858 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5177 4.1400 0.2230 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9806 4.9115 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 2.8347 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 1.6042 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 0.6629 0.3696 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 -0.2965 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 1.2805 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 2.6679 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 3.5543 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9794 3.0688 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 1.7011 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 0.8085 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 4.6245 -1.5298 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 4.9675 -2.2271 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 3.4529 -2.3832 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 3.7909 -3.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 4.9568 -3.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 6.2046 -2.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 5.9376 -1.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7354 9.8024 4.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 9.5827 3.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2262 8.8964 4.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 5.5755 3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 3.8268 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 6.3507 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 8.0929 2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3819 3.1898 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 1.3890 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 4.6199 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7983 3.7550 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2154 1.3327 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3772 -0.2540 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2528 4.0816 -4.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 2.9291 -4.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5008 5.1749 -4.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 4.6791 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 6.4564 -3.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9122 7.0376 -2.8456 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 33 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 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 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 21 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 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 41 1 0 0 0 0 22 28 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > ZINC03635110 $$$$ ZINC03640789 -OEChem-08230709453D 46 49 0 1 0 0 0 0 0999 V2000 9.2034 5.9851 -5.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4227 6.6788 -4.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2660 6.3405 -3.5467 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4224 7.1000 -2.3103 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3726 6.6758 -1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5195 7.4089 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4518 6.9469 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2441 5.7545 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0999 5.0146 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1525 5.4698 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9067 4.7192 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4994 4.4847 -2.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 3.8146 -2.4947 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6693 3.3867 -1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 3.6131 -0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1568 4.2598 0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 2.4987 -1.7344 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 2.1819 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 2.0855 0.0021 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 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 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 8.2577 4.9373 -3.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9485 6.7403 -4.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1605 4.9063 -5.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2660 6.3286 -6.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0275 6.2260 -6.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4656 7.7576 -4.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3601 6.3352 -4.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8773 7.8839 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6871 8.3402 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3474 7.5201 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9813 5.4005 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9420 4.0856 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 3.1301 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4446 1.6008 0.4792 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 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 -0.4987 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9634 7.8071 -4.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8241 6.1771 -5.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1193 6.5217 -3.5411 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 25 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 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 35 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 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 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 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC03640789 $$$$ ZINC03806538 -OEChem-08230709453D 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 $$$$ ZINC03848246 -OEChem-08230709453D 42 44 0 0 0 0 0 0 0999 V2000 -1.2482 -11.6398 -1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 -11.2751 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -11.6515 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 -9.7931 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 -9.3341 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8757 -7.9797 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 -7.0690 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 -7.5408 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2558 -8.8983 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0813 -5.6218 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2239 -5.2162 0.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 -4.6440 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5827 -2.9541 0.0118 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -2.0470 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 -0.7281 0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0042 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3976 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 2.0868 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 1.4202 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 0.0575 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 -0.6805 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -2.0957 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0762 -2.7200 -0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 -2.7926 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 -12.7117 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8278 -11.3716 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 -11.0960 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9829 -11.8189 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -11.3917 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -12.7234 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 -11.1077 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4359 -10.0386 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8950 -7.6230 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -6.8437 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2398 -9.2642 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3829 -4.7820 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 -4.8040 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 1.9282 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 3.1666 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 1.9901 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 -0.4484 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 -2.1562 -0.0422 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 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 12 37 1 0 0 0 0 13 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 16 17 2 0 0 0 0 16 21 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 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 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 42 1 0 0 0 0 M END > ZINC03848246 $$$$ ZINC03848547 -OEChem-08230709453D 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 $$$$ ZINC03849710 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 -6.5252 -2.2429 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0143 -2.3824 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7126 -3.0545 0.3905 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 -4.5148 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5591 -4.9287 1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5433 -2.3056 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6143 -0.9165 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 -0.1714 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 -0.8019 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1472 -2.2038 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3099 -2.9464 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 -2.8240 0.1836 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 0.1263 1.1450 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7556 1.6980 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7718 1.1172 2.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 2.8615 2.3207 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9323 3.7119 3.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 3.6427 4.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3303 4.6518 5.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4670 5.7303 5.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 5.8122 4.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0558 4.7981 3.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 4.5964 2.5372 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 3.4785 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4034 2.3920 0.6507 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6297 -3.2319 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4937 -1.7429 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8162 -1.6546 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7233 -2.9707 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9098 -1.3934 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5328 -4.9514 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7564 -4.8699 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6679 -4.4921 2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4444 -4.5735 2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5063 -6.0152 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5768 -0.4266 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5367 0.9050 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 -4.0231 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -2.9462 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 -0.3284 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 2.8040 4.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2144 4.6003 5.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 6.5129 5.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 6.6553 4.4449 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 6 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 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 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 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 41 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 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 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 > ZINC03849710 $$$$ ZINC03853386 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 0.0779 -4.6098 -2.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0822 -3.6297 -3.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3237 -2.2330 -3.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 -1.5276 -3.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4691 -0.2966 -2.6783 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 0.2625 -2.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 -1.0432 -2.6002 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 1.5265 -1.7472 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 2.3704 -1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 2.0242 -1.8931 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9408 3.7016 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 4.4959 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 3.9453 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3999 4.6678 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6757 4.1493 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9307 2.9101 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8934 2.1837 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6127 2.6994 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4021 1.0130 0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8263 1.2127 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0847 2.1927 -0.6349 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7701 -2.1351 -3.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -2.0045 -2.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1002 -2.5768 -3.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 -3.2689 -4.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0267 -3.3973 -5.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 -2.8341 -4.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 -4.5077 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -4.3913 -1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -5.6288 -2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 -3.6686 -4.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8736 -3.9027 -4.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 1.8038 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 4.0498 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8314 5.5359 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2058 5.6315 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4809 4.7083 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 2.1401 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1124 1.5964 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3540 0.2841 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8717 -1.4599 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 -2.4803 -2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0892 -3.7110 -4.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0773 -3.9391 -6.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9514 -2.9349 -5.4269 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 7 1 0 0 0 0 3 4 2 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 6 7 1 0 0 0 0 6 8 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 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 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 21 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 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 20 40 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 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > ZINC03853386 $$$$ ZINC03853574 -OEChem-08230709453D 45 48 0 1 0 0 0 0 0999 V2000 -0.4514 -2.1798 -2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9793 -2.6587 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 -2.6051 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0595 -1.5172 1.5340 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -1.6366 2.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 -0.9603 4.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 -1.0530 5.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 -1.8759 4.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -2.5204 3.8115 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 -2.4040 2.8298 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -2.0041 6.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0127 -1.8783 5.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 -2.0180 7.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 -2.2840 8.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9427 -2.4063 8.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -2.2617 7.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -2.3426 7.5103 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 -1.1308 7.3379 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1304 -1.4084 7.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -0.3761 6.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 -0.2787 8.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 0.1389 9.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 -0.0777 8.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 0.0739 7.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8062 -0.1353 6.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8750 -0.4840 7.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 -0.6298 8.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4586 -0.4290 9.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0053 -2.2182 -2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -1.7465 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 -3.0919 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 -3.6073 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 -2.2192 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4327 -1.6722 4.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9099 -1.9188 6.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.3970 9.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 -2.6139 9.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 -3.1884 7.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 -0.0082 8.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 0.6373 10.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 0.3504 6.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 -0.0227 5.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8494 -0.6426 7.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5394 -0.9018 9.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 -0.5432 10.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 20 1 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 11 16 2 0 0 0 0 11 12 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 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 16 17 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 18 20 1 0 0 0 0 18 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 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > ZINC03853574 $$$$ ZINC03854843 -OEChem-08230709453D 49 52 0 0 0 0 0 0 0999 V2000 -0.5285 6.5523 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7576 6.3042 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 5.0662 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 4.0784 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 4.3181 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 5.5734 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 3.3627 -0.9416 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 2.0380 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0349 1.3047 -1.4892 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 1.4580 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 0.2052 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3596 -0.5525 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 0.1148 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7447 -0.5903 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7272 -1.9795 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5131 -2.6475 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 -1.9442 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9909 -2.7410 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9444 -2.3616 -0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0882 -3.8571 1.1622 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 -4.4002 1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2221 -5.3942 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0224 -6.6244 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4243 -6.4184 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3580 -6.0123 1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4159 -4.4778 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3565 2.4954 -0.1010 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 7.5205 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 7.0755 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 4.8687 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 5.7804 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2013 3.6990 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8024 -0.2349 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5896 1.1869 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6829 -0.0758 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 -3.7202 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 -2.4602 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1905 -3.5900 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1410 -4.9164 2.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2234 -5.6415 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1467 -4.9326 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 -7.0605 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 -7.3295 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7757 -7.3476 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3997 -5.6352 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9997 -6.4280 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3563 -6.3980 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8061 -4.2068 2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0902 -4.0940 0.5724 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 27 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 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 10 1 0 0 0 0 10 11 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 33 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 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 18 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 26 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 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 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > ZINC03854843 $$$$ ZINC03854961 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 6.3930 6.8469 -3.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 5.8890 -4.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8560 4.5317 -3.6516 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 3.9873 -3.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3967 4.4058 -2.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 3.5413 -2.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 2.2504 -1.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 1.7943 -2.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 2.6900 -2.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 2.3951 -3.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7930 1.1287 -2.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9148 0.2246 -2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 0.5227 -1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 3.6241 -3.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0030 3.8002 -4.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 1.4234 -1.3183 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 1.9537 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 3.1618 -0.4192 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0549 1.0772 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 1.5975 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 2.9956 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 3.5064 1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 4.8181 2.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5267 5.6275 2.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 5.1270 1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9167 3.8185 1.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 7.2766 2.8330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6452 6.8330 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3559 6.5334 -2.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4784 7.8568 -3.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7186 5.9029 -4.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0079 6.2026 -4.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 5.4037 -3.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 3.8934 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 0.8431 -2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2833 -0.7577 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 -0.2108 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 0.4660 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 0.0143 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 0.9880 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3444 2.8754 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 5.2147 2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 5.7635 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 3.4294 1.3375 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 14 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 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 16 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 14 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 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 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 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 26 2 0 0 0 0 21 22 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 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > ZINC03854961 $$$$ ZINC03858417 -OEChem-08230709453D 41 43 0 0 0 0 0 0 0999 V2000 0.7158 0.7584 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 -0.5030 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 -0.9948 -0.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2775 -2.1195 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4373 -2.7375 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 -3.8805 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0889 -4.4222 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9491 -3.8133 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5353 -2.6517 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3592 -2.0517 -1.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2736 -4.3853 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4231 -5.7329 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 -6.8001 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 -6.5497 -0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 -8.0329 -0.2394 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1336 -8.3175 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 -6.7129 -0.2259 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7742 -9.6417 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1658 -9.7450 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7572 -10.9847 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 -12.1255 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5966 -12.0310 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9915 -10.7973 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6295 -13.4769 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 1.1335 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 0.5207 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 1.5195 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 -1.2642 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 -0.2654 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 -2.3234 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 -4.3515 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 -5.3155 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2553 -2.3733 -2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1304 -3.7366 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7771 -8.8558 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8330 -11.0658 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9928 -12.9254 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9152 -10.7251 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8301 -13.8811 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5666 -13.3758 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9646 -14.1515 -1.3537 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 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 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 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 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC03858417 $$$$ ZINC03858419 -OEChem-08230709453D 44 47 0 1 0 0 0 0 0999 V2000 5.4835 -0.6905 -3.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0552 -0.9200 -3.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.6703 -2.7556 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7103 0.1240 -2.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 1.0175 -1.8195 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 0.6033 -1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 -0.7811 -1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 -1.6185 -1.8694 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.1724 -2.2433 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9911 -1.2636 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 -2.3277 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 -2.7571 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5191 -2.1348 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 -1.0710 -1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1378 -0.6248 -1.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9739 0.4709 -2.3917 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 1.7123 -1.8458 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1172 2.3539 -2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3203 1.4739 -0.9908 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 2.4148 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8098 3.6785 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9704 4.4525 -2.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5834 4.3001 -2.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 5.0212 -3.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 5.9020 -4.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 6.0622 -4.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5610 5.3428 -3.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9382 -1.6482 -3.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4618 -0.0535 -4.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0679 -0.2063 -2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0769 -1.5570 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 -1.4043 -3.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -2.8179 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5027 -3.5834 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5010 -2.4825 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2760 -0.5895 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 0.4072 -3.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0428 1.8887 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6657 4.1425 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 3.6161 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 4.9009 -3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 6.4672 -4.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2277 6.7516 -4.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6336 5.4687 -3.1770 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 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 44 1 0 0 0 0 M END > ZINC03858419 $$$$ ZINC03858449 -OEChem-08230709453D 42 44 0 0 0 0 0 0 0999 V2000 3.7328 -11.2717 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8775 -10.0118 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 -10.2404 -0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -9.2142 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 -9.3715 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 -8.3343 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 -7.1188 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -6.9677 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0676 -8.0096 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0697 -6.0090 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6547 -4.7405 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 -4.2482 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 -5.0090 0.5346 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 -2.9464 0.4252 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 -2.1111 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 -3.1932 -0.3757 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 -0.7445 0.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 -0.0640 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 1.2412 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 1.9103 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 1.2827 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 -0.0164 1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -0.6914 1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9913 -0.6962 2.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7155 -11.0972 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 -11.5131 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 -12.1022 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7662 -9.7703 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -9.1812 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -10.3092 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 -8.4575 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4534 -6.0340 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 -7.8928 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1061 -6.2021 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 -0.2498 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5782 1.7319 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 2.9250 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 1.8084 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6758 -1.7045 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 -1.2119 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4896 0.0493 3.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 -1.4177 3.4221 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 10 1 0 0 0 0 8 9 1 0 0 0 0 8 32 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 16 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 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 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > ZINC03858449 $$$$ ZINC03858982 -OEChem-08230709453D 47 50 0 1 0 0 0 0 0999 V2000 1.3837 10.9064 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 9.8083 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9234 8.4567 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 7.1576 -0.4668 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 5.7525 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 4.5496 0.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 3.4978 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 3.6893 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 4.9138 1.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8262 5.9114 0.5805 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7952 2.5265 1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4721 2.5511 2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 1.4513 3.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2730 0.3253 2.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 0.2843 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 1.3748 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.3612 -0.5555 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 1.3410 -0.5111 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2958 1.6079 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 2.2549 0.4527 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2234 -0.0505 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 -0.6707 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 0.0613 -2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 1.3854 -1.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 2.0649 -2.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5578 1.4327 -4.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1680 0.1181 -4.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 -0.5707 -3.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6236 10.9358 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 10.6965 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9754 11.8693 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 9.7790 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 10.0182 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 8.4861 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 8.2468 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 3.4274 3.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7334 1.4700 4.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 -0.5266 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6521 -0.5975 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6121 1.3654 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 -0.5424 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 -1.7109 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 1.8785 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 3.0912 -2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0411 1.9677 -4.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 -0.3698 -5.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -1.5969 -3.4032 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 3 34 1 0 0 0 0 3 35 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 7 20 1 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 11 16 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 37 1 0 0 0 0 14 15 2 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 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 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 28 2 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 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC03858982 $$$$ ZINC03859341 -OEChem-08230709453D 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 $$$$ ZINC03860014 -OEChem-08230709453D 41 43 0 0 0 0 0 0 0999 V2000 10.9995 -3.1417 1.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7196 -3.3073 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5267 -4.4886 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3258 -3.5512 0.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5153 -2.4654 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0349 -1.1955 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2213 -0.0947 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -0.2511 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3434 -1.5347 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1684 -2.6271 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9881 0.9205 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 0.9626 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7449 0.0002 -2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 -0.9950 -2.3401 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 0.4521 -2.7297 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 1.6067 -2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 1.9023 -1.0993 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 2.4033 -2.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 2.0020 -3.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 2.7529 -4.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 3.8964 -3.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6133 4.3004 -2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 3.5613 -1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 4.1154 -0.3454 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.7108 -4.0513 2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0627 -2.9557 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4245 -2.3001 2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0084 -2.3977 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3273 -4.6066 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5899 -4.3026 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2380 -5.3982 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0814 -1.0764 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6261 0.8908 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2968 -1.6619 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7708 -3.6157 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1323 1.7516 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.0353 -3.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5606 1.1080 -4.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3808 2.4456 -4.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9927 4.4783 -3.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 5.1961 -1.6956 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 > ZINC03860014 $$$$ ZINC03860015 -OEChem-08230709453D 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 $$$$ ZINC03867035 -OEChem-08230709453D 45 47 0 0 0 0 0 0 0999 V2000 0.0822 -2.8528 2.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 -2.0897 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -2.0468 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -1.3482 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -0.6925 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 -0.7321 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -1.4336 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 0.0920 -1.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 0.0106 -2.4126 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.5928 -3.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 -1.7734 -3.5467 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 0.1795 -4.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -0.3993 -5.9007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 -1.7745 -5.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 -2.2818 -7.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8789 -3.7460 -7.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -4.3718 -5.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 -5.7247 -5.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 -6.4601 -6.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 -5.8489 -8.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 -4.4737 -8.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4132 -3.8613 -9.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8224 -4.5964 -10.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 -5.9496 -10.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 -6.5753 -9.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4117 -1.3025 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 -3.8831 2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7961 -2.3860 3.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 -2.8412 2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 -2.5608 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -1.4691 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 0.9326 -2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 1.2284 -4.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 -2.1545 -7.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 -1.7372 -7.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -3.8111 -4.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 -6.1971 -4.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 -7.5081 -6.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 -2.8137 -9.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 -4.1242 -11.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 -6.5102 -11.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 -7.6247 -9.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0104 -0.4453 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 -1.2101 -2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 -2.2189 -1.4067 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 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 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 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 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 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 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 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC03867035 $$$$ ZINC03881154 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 4.0569 -2.2064 -3.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 -3.4904 -2.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 -3.1646 -2.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 -4.1920 -2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 -5.3337 -2.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 -3.9413 -1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 -4.8328 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 -4.3413 -0.5751 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 -3.0378 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8830 -2.3895 -0.9931 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 -2.3647 0.1196 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 -0.9712 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6611 -0.2780 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6719 1.0980 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4867 1.7999 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2938 1.0995 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 -0.2766 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4932 3.1641 0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6077 3.8012 0.3673 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6311 3.2514 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9326 3.7399 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9591 3.1837 1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7047 2.1376 2.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4194 1.6452 2.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3819 2.1947 1.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 -6.3173 -1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0251 -2.4549 -3.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -1.5573 -3.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2062 -1.6922 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8077 -4.1394 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1096 -4.0045 -3.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2259 -2.8610 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5756 -0.8206 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5940 1.6352 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 1.6378 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 -0.8181 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1333 4.5536 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9648 3.5626 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5133 1.7030 3.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2283 0.8283 3.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3792 1.8097 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 -6.5980 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 -6.5756 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5193 -6.8519 -0.5198 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 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 10 1 0 0 0 0 6 7 2 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 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 2 3 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 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > ZINC03881154 $$$$ ZINC03890076 -OEChem-08230709453D 47 51 0 1 0 0 0 0 0999 V2000 0.7612 2.9564 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 3.4897 -0.5533 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3251 4.1944 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 4.1960 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 3.4949 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 2.0556 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5435 1.2005 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3849 -0.1427 -1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1468 -0.6378 -1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 0.2032 -1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 1.5505 -1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 2.4017 -1.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4855 5.5877 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 6.2818 -0.1648 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 5.6706 0.2693 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 6.4225 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 7.2700 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 7.4845 -1.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 8.3445 -2.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 8.9079 -1.8464 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 7.9845 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2128 7.8707 0.7984 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 7.0716 1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 6.3681 1.5519 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0553 8.7357 -4.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 8.2965 -4.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 6.8465 -3.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 6.7813 -2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 2.2438 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 3.7848 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 2.4606 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 3.9763 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5088 1.5846 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2306 -0.8102 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0341 -1.6903 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 -0.1924 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 6.0727 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 4.7200 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 6.9913 2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 8.2422 -4.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1338 9.8169 -4.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 8.9385 -3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 8.3661 -5.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 6.4631 -4.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 6.2386 -4.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 7.2800 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 5.7403 -2.0755 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 12 1 0 0 0 0 2 4 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 32 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 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 3 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 24 2 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 28 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 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 23 24 1 0 0 0 0 23 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC03890076 $$$$ ZINC03890077 -OEChem-08230709453D 47 51 0 1 0 0 0 0 0999 V2000 -0.2339 2.2513 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 1.0513 0.1127 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1519 0.1307 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8757 1.1171 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 0.5672 2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 -0.0608 2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 -0.9264 3.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 -1.4936 3.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 -1.2049 2.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 -0.3473 1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 0.2301 1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 1.0764 0.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1389 1.7512 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 2.1080 2.2774 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0788 2.3407 3.4672 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7684 2.5803 4.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 3.2964 5.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8058 3.8648 5.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 4.5034 6.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 4.3885 7.9497 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9518 3.4804 6.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1835 3.0137 6.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7008 2.3569 5.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0124 2.1516 4.7883 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 5.1654 7.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 4.6928 6.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 4.8059 4.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1829 3.7517 4.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 2.2042 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2742 2.2308 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 3.1736 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 0.5892 3.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 -1.1517 4.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 -2.1653 4.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 -1.6543 2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 -0.1284 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 1.9387 0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 2.3336 3.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7113 1.9825 5.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 6.2478 7.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 4.8878 8.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 5.3197 6.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 3.6558 6.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 5.7990 4.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 4.6489 4.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 2.7580 4.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 3.9213 3.6700 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 12 1 0 0 0 0 2 4 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 32 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 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 3 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 24 2 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 28 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 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 23 24 1 0 0 0 0 23 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC03890077 $$$$ ZINC03892374 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 -0.0377 1.3949 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8346 1.8894 1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 1.3450 1.7807 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 0.1705 2.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8807 -0.0045 2.0885 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3603 1.0479 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 1.9309 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 3.1157 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7065 3.4291 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7908 2.5631 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6170 1.3689 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1192 2.9142 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0436 2.1303 -0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3078 4.1034 -0.9734 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5918 4.4845 -1.3842 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7580 5.5793 -2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6161 6.4551 -2.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6723 7.7001 -2.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3567 8.1788 -2.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5554 7.2159 -2.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3252 6.1810 -2.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0877 7.2948 -2.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 8.4743 -2.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 8.5434 -2.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 7.4423 -2.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 6.2677 -1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 6.1882 -1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 7.5140 -1.9323 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -0.7884 3.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 0.3058 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 1.7999 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 1.7265 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 1.5578 2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8785 2.9784 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 3.7896 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8476 4.3513 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4523 0.7013 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5544 4.6954 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7384 5.8414 -2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5595 8.2097 -3.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0371 9.1292 -3.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 9.3316 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 9.4560 -2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4343 5.4128 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8790 5.2722 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 -0.5320 4.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 -1.8047 2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 -0.7220 2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 7 1 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 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 37 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 38 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 21 1 0 0 0 0 17 18 2 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 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 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 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 44 1 0 0 0 0 27 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC03892374 $$$$ ZINC03893248 -OEChem-08230709453D 42 46 0 0 0 0 0 0 0999 V2000 -10.3572 3.3125 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2512 2.4078 0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5399 1.0823 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8600 0.6567 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1522 -0.6926 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1327 -1.6306 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8157 -1.2259 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5055 0.1365 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0980 0.5768 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8321 1.7633 0.0737 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1064 -0.3359 0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7847 0.0776 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6905 -0.6510 0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 -0.1134 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 -0.7931 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0147 -2.1846 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -2.7175 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 -1.9171 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 -0.5586 -0.0143 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 1.3913 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 2.0218 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4044 1.2955 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1266 1.7393 0.0490 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4165 1.8653 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2699 0.5792 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9877 4.3380 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9719 3.1491 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9556 3.1406 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6603 1.3818 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1817 -1.0188 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3714 -2.6839 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0243 -1.9606 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3186 -1.2825 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 -2.8258 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -3.7915 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -2.3769 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 3.1011 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6112 2.4593 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6287 2.4484 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9004 0.5332 0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 0.5428 -0.9178 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 8 1 0 0 0 0 7 33 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 1 0 0 0 0 11 34 1 0 0 0 0 12 24 1 0 0 0 0 12 13 2 0 0 0 0 13 14 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 26 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 25 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 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 > ZINC03893248 $$$$ ZINC03896833 -OEChem-08230709453D 41 43 0 0 0 0 0 0 0999 V2000 3.6300 3.1658 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3531 3.8838 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 5.3486 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 3.1722 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 1.7817 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 -1.2318 1.7590 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 3.1566 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 3.8555 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 1.0075 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6317 1.6439 0.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 0.9296 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0437 1.6081 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2738 1.1260 0.0412 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3267 1.9300 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1372 3.2837 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3512 3.3688 0.0579 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.6986 1.3664 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8038 2.2157 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0780 1.6858 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2595 0.3144 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1664 -0.5333 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8876 -0.0145 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9369 2.9933 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3878 3.7608 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 2.2092 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3421 5.7064 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2173 5.7249 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 5.7045 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 1.2545 -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 -2.1859 3.6879 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 4.9355 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4876 -0.0724 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8259 -0.0403 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8651 4.0814 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6632 3.2865 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9351 2.3429 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2585 -0.0960 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3141 -1.6031 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0349 -0.6773 0.0376 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 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 10 1 0 0 0 0 8 9 1 0 0 0 0 8 32 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 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 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 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 41 1 0 0 0 0 M END > ZINC03896833 $$$$ ZINC03898940 -OEChem-08230709453D 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 $$$$ ZINC03900004 -OEChem-08230709453D 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 $$$$ ZINC03902127 -OEChem-08230709453D 45 47 0 0 0 0 0 0 0999 V2000 -12.8697 -0.5256 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4100 -0.9699 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6247 -1.3975 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5081 -2.0711 0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2001 -1.7752 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8125 -0.4598 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4838 -0.1592 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5370 -1.1726 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9253 -2.4886 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2534 -2.7886 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2290 -0.8767 -0.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3084 -1.9697 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 -1.4453 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7302 -2.8297 -1.0907 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2292 -1.9636 -1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 -2.6802 -1.4958 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 -2.0492 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -2.0560 -1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 -2.6804 -1.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 -0.5963 -1.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 0.1392 -2.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 1.4967 -2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 2.1484 -2.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 1.4522 -1.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 0.0633 -1.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 -0.6622 -1.5533 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0043 -0.2210 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3745 -1.3536 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5576 0.3144 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9052 -0.1419 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2972 -1.7140 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3127 -0.5574 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1295 -2.2254 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5496 0.3293 -0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1820 0.8650 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1887 -3.2781 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5551 -3.8128 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5879 -2.6749 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3331 -2.4719 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6167 -0.7401 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 -0.9431 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1893 -0.3594 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 2.0684 -2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 3.2211 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 1.9715 -1.8786 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 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 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 15 26 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC03902127 $$$$ ZINC03908086 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 -7.3325 3.1126 -12.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8924 2.8457 -10.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5057 2.6706 -10.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6761 2.7901 -11.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1401 3.0458 -13.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4334 3.2095 -13.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0579 2.5194 -11.1635 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 2.2654 -9.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8753 2.4060 -9.5476 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 1.9773 -8.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 1.8647 -8.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 1.5955 -7.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 1.4359 -6.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5573 1.5417 -5.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3355 1.8164 -7.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 1.1630 -4.9376 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 1.6413 -3.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 2.3869 -3.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 1.2497 -2.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5801 1.9248 -1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1329 1.4307 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 2.1057 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 3.6224 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0279 4.1166 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 3.4415 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3879 3.2480 -12.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5948 2.7705 -10.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7911 3.4201 -14.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 1.9890 -9.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4933 1.5081 -7.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0195 1.4128 -4.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4072 1.9028 -6.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 0.6293 -5.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0676 1.5679 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 0.1674 -2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 1.6771 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 0.3501 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 1.6783 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 1.8580 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 1.7537 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 3.8701 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7504 4.1034 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 5.1971 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 3.8689 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 3.6892 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 3.7936 -2.2870 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 9 1 0 0 0 0 3 4 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 6 28 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 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 16 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 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 19 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 25 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 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 25 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 25 46 1 0 0 0 0 M END > ZINC03908086 $$$$ ZINC03908160 -OEChem-08230709453D 45 47 0 0 0 0 0 0 0999 V2000 1.3173 -8.3729 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -6.8974 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 -6.4932 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -7.2615 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 -6.9802 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3544 -5.0130 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6194 -4.3989 0.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 -4.3716 -0.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 -2.9913 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 -2.3549 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 -0.9806 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -0.2522 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 -0.8937 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 -2.2575 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6499 -2.9506 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 -0.2956 1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 0.9788 2.2584 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 1.4680 3.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 2.8070 3.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 3.0959 4.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4205 2.0929 4.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 0.8454 4.3186 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 0.5236 3.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6382 -0.9899 2.8129 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 -8.5256 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -8.6608 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 -8.9836 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 -6.2867 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 -6.7447 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 -6.7286 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7534 -8.3300 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 -6.9409 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -5.9032 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8748 -7.4181 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8839 -7.4188 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3094 -4.8668 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 -2.9228 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 0.8133 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 -0.3285 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 -2.9536 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 -3.9771 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6012 -2.4223 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8257 3.5898 3.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 4.1131 4.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 2.3326 5.3511 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 6 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 36 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 37 1 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 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 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 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC03908160 $$$$ ZINC03908911 -OEChem-08230709453D 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 $$$$ ZINC03912294 -OEChem-08230709453D 45 47 0 0 0 0 0 0 0999 V2000 -0.2071 -0.9090 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 -0.0500 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 1.3667 -0.2432 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 2.0453 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7493 2.6474 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 2.0685 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 1.4236 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6585 2.1070 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6590 3.4639 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 4.1098 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 3.4157 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9199 4.2029 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0489 3.5918 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1257 2.2735 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2097 1.4979 1.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4267 2.1080 1.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1196 3.2200 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3201 4.0824 0.5454 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5745 3.4132 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1855 4.5815 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5440 4.7566 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3028 3.7778 1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7041 2.6157 2.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3447 2.4263 1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4514 1.6640 2.6639 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6361 -0.7089 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1373 -0.6672 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 -1.9631 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -0.2502 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8477 -0.2918 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 2.8390 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 1.3275 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 1.8537 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 3.3652 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 3.1524 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 0.3802 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5891 1.6051 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 5.1540 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 3.9119 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9669 5.2265 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8070 1.3362 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5952 5.3470 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0168 5.6601 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3663 3.9199 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8789 1.5186 2.2567 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 2 0 0 0 0 12 40 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 16 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 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 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 45 1 0 0 0 0 M END > ZINC03912294 $$$$ ZINC03921354 -OEChem-08230709453D 42 44 0 0 0 0 0 0 0999 V2000 -2.9775 8.2868 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 6.8519 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 6.0213 -0.2687 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 6.4589 0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 5.5742 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 4.2968 -0.2886 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 3.5772 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 4.2121 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8630 5.8699 0.4163 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 3.6654 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0719 2.5480 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3508 2.0392 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 2.6400 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1494 3.7503 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8745 4.2664 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2549 2.1540 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 1.5368 -0.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 1.5311 -0.8717 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 0.1233 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 6.3912 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6355 7.2809 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8989 6.8442 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1034 5.5259 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0428 4.6379 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7730 5.0617 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7483 8.8795 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 8.6776 0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 8.3411 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 7.3825 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 2.0810 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5441 1.1729 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3882 2.2401 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9635 4.2137 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 5.1328 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 -0.4334 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -0.2540 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 0.0005 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4780 8.3089 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7315 7.5317 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0958 5.1884 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2098 3.6105 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9462 4.3674 -0.9926 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 20 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 29 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 16 1 0 0 0 0 8 9 1 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 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 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 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 > ZINC03921354 $$$$ ZINC03961672 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 8.8420 10.5065 -1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5461 11.0825 -0.9707 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5225 10.2287 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7615 8.8675 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7233 7.9846 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 8.4425 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 9.8217 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2338 10.7211 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9906 12.0509 -0.6189 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1540 12.8274 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 10.3018 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 9.6125 0.6841 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 8.7630 1.5531 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 7.9700 2.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 7.0853 3.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 6.3872 3.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 6.6178 3.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 7.8393 1.9883 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 5.4054 4.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 4.6694 5.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 3.7507 6.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 3.5619 6.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 4.2859 6.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 5.2051 5.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 4.0724 6.7396 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2710 3.1948 7.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 4.7599 6.2260 O 0 5 0 0 0 0 0 0 0 0 0 0 9.5647 11.2952 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1321 9.9798 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8176 9.8053 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7628 8.4887 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9257 6.9260 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 7.7474 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1983 12.8000 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 13.8585 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5281 12.4158 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 11.2317 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 8.6975 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 6.1541 3.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9367 4.8184 4.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4879 3.1794 6.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 2.8431 7.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2497 5.7689 4.8221 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 12 2 3 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 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 17 39 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 42 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03961672 $$$$ ZINC03961695 -OEChem-08230709453D 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 $$$$ ZINC03961702 -OEChem-08230709453D 41 43 0 0 0 0 0 0 0999 V2000 8.7573 8.4426 -1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2067 8.3737 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7898 8.8867 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7370 8.0075 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 8.4656 -0.1102 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 5.2582 10.7142 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5482 10.2344 0.2978 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 1.8014 9.4805 0.2082 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 8.2941 0.6769 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 7.3932 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0132 6.1293 1.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 5.3777 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 5.9870 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 7.5890 0.0168 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 3.9817 1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 3.1980 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 1.8925 1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 1.3576 2.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 2.1257 2.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 3.4315 2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 1.5423 3.0818 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2982 0.2946 3.5032 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 2.2710 3.2052 O 0 5 0 0 0 0 0 0 0 0 0 0 8.1410 7.8294 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7409 9.4761 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7821 8.0716 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8230 8.9870 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2231 7.3403 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 6.9596 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6205 7.7793 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 11.7652 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3753 10.9108 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 11.3896 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 8.0540 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 5.5543 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 3.6148 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 1.2856 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 0.3347 2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 4.0290 2.1307 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 2 3 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 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 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 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 41 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 > ZINC03961702 $$$$ ZINC03961703 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 8.9908 9.0774 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2067 8.3737 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8678 8.6573 1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7898 8.8867 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7370 8.0075 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 8.4656 -0.1102 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 5.2582 10.7142 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5482 10.2344 0.2978 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 1.8014 9.4805 0.2082 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 8.2941 0.6769 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 7.3932 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0132 6.1293 1.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 5.3777 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 5.9870 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 7.5890 0.0168 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 3.9817 1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 3.1980 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 1.8925 1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 1.3576 2.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 2.1257 2.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 3.4315 2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 1.5423 3.0818 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2982 0.2946 3.5032 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 2.2710 3.2052 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9955 10.1518 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0156 8.7064 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5198 8.8753 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2020 7.2993 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8725 9.7317 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3092 8.1560 2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8927 8.2863 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 6.9596 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6205 7.7793 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 11.7652 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3753 10.9108 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 11.3896 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 8.0540 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 5.5543 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 3.6148 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 1.2856 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 0.3347 2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 4.0290 2.1307 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 2 3 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 39 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 40 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 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 44 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 > ZINC03961703 $$$$ ZINC03962563 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 -1.4833 7.7587 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8906 7.6852 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 6.4641 1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 5.2924 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 5.3729 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 6.6182 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 3.9879 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 3.2100 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 3.9854 1.0265 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 1.7325 0.0171 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 1.2821 1.8470 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 1.4951 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 2.2780 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 1.9126 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 2.2646 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 1.4816 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4557 0.9765 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4393 -0.2391 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 1.6345 0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8252 0.9237 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0122 -0.3819 0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2255 -0.8983 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2866 -0.0549 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4539 1.5261 0.0410 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 8.7230 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 8.5941 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1392 6.4190 2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2520 6.6806 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 3.6541 -1.9085 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 1.0685 2.9158 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 0.4262 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 1.7553 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 3.3468 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9584 2.0273 -2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1474 2.4704 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 0.8438 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 3.3334 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 2.0043 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 1.7324 2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 0.4128 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 2.6044 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3704 -1.9685 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3435 -0.2771 0.0387 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 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 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 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 31 1 0 0 0 0 12 17 1 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 13 33 1 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 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 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 43 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 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 M END > ZINC03962563 $$$$ ZINC03968731 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 -2.0334 -2.5159 5.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 -1.6411 5.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6099 -1.6138 3.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 -0.7521 3.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -1.2907 2.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -0.5058 2.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 0.8282 2.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8179 1.6853 2.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 2.9603 3.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7191 3.4234 3.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6581 2.6173 4.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 1.2944 3.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 0.4821 3.8936 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8449 -1.0425 1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7512 -0.3092 1.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 -2.3445 1.2433 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 -2.8769 0.5748 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 -4.0996 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6763 -4.8544 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4562 -4.1782 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 -4.8897 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 -6.2813 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 -6.9529 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 -6.2493 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2045 -7.0956 0.3430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 -6.7390 0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 -5.5955 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 -4.4793 -0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -2.1061 5.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 -3.5295 5.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1846 -2.5354 6.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 -2.0509 5.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 -0.6275 5.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4965 -1.2040 3.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4349 -2.6274 3.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 -2.3120 2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6592 1.3373 2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 3.6204 2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 4.4382 4.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 2.9916 4.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 -2.9130 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8449 -4.5634 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 -3.1009 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5186 -8.0302 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 -5.5235 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 -5.6484 -0.0797 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 3 34 1 0 0 0 0 3 35 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 36 1 0 0 0 0 6 7 1 0 0 0 0 6 14 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 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 11 2 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 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 41 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 42 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 43 1 0 0 0 0 21 28 1 0 0 0 0 21 22 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 44 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > ZINC03968731 $$$$ ZINC03971971 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 1.0813 4.5182 1.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 3.7469 2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7216 3.5952 3.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 2.8753 3.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5566 2.3166 2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0183 2.4840 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 3.1986 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2674 3.3769 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8883 1.7344 -0.4028 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.7075 1.6161 2.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 2.7044 4.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 2.6849 5.8622 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 2.6410 5.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 1.5964 4.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 1.5476 4.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 2.5289 5.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8663 3.5787 6.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 3.6308 6.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 4.3702 6.4655 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0149 3.8653 6.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 2.7434 5.3155 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3559 4.4424 6.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4979 3.8199 5.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7292 4.4031 5.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7930 5.5656 6.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7003 6.1274 7.1998 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5055 5.6135 6.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 5.5499 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 4.5006 2.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6618 4.0619 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 4.0281 4.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 4.2842 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 2.5179 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 3.4575 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 0.6606 2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5335 2.5950 4.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 0.8277 4.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 0.7415 4.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0413 4.4348 6.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4194 2.9101 5.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6313 3.9532 5.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7531 6.0209 6.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 6.1028 7.4023 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 11 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 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 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 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 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 21 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 39 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 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 27 43 1 0 0 0 0 M END > ZINC03971971 $$$$ ZINC03972284 -OEChem-08230709453D 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 $$$$ ZINC03972966 -OEChem-08230709453D 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 $$$$ ZINC03972973 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 -1.2926 7.7841 -6.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 8.5666 -6.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 8.5679 -4.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 9.3077 -4.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 9.3117 -2.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 8.5701 -2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 7.8226 -2.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 7.8290 -3.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 8.5715 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 8.9726 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 8.8362 1.2628 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 8.3443 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1053 8.1530 0.3707 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 7.6439 0.1958 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6217 6.3716 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 5.4844 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 4.6556 1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8984 4.6788 2.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 3.8863 3.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 3.0614 4.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 3.0149 3.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 3.8140 2.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5427 3.7929 1.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 4.5698 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6642 5.4141 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 6.1727 -1.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0629 5.9752 -1.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 7.9928 3.1660 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 7.8708 -7.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1371 6.7399 -6.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 8.1447 -6.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7276 9.8811 -4.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 9.8874 -2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 7.2438 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 7.2546 -4.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 5.9667 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 5.3173 2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9351 3.9018 4.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 2.4459 5.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9971 2.3669 3.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 3.1514 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 4.5325 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 6.6870 -2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 6.1283 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 4.9597 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 6.6582 3.3084 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 33 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 34 1 0 0 0 0 8 35 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 28 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 36 1 0 0 0 0 16 25 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 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 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 26 27 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC03972973 $$$$ ZINC03974410 -OEChem-08230709453D 47 51 0 0 0 0 0 0 0999 V2000 -2.0774 -5.6335 2.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3516 -5.3721 4.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8561 -4.0872 4.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 -2.8882 4.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6832 -1.7027 5.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 -1.7075 5.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3976 -2.9195 6.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9314 -4.1115 5.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4067 -2.6185 7.0856 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 -1.3253 7.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 -0.7421 6.5883 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3626 -0.6115 8.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2717 0.7709 8.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1760 1.4376 9.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1631 0.7174 9.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2481 -0.6506 9.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3558 -1.3229 8.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4442 -2.6703 8.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0952 2.7961 9.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1218 3.5454 8.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2938 2.9602 8.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1410 1.8566 7.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2448 1.3079 6.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5102 1.8598 7.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6622 2.9571 7.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5652 3.5085 8.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7614 4.8819 9.5797 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.4199 1.1462 6.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7651 -0.0934 6.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3669 0.2496 6.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 -6.5629 2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1487 -5.7145 3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8879 -4.8094 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 -6.1962 4.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 -5.2912 4.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 -2.8822 3.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 -0.7728 4.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 -5.0481 5.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5059 1.3240 7.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8607 1.2348 10.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0121 -1.2013 10.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9205 -3.1673 9.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1114 4.5960 9.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1614 1.4325 7.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6427 3.3810 8.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9685 -0.8464 6.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0828 -0.4470 5.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 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 39 1 0 0 0 0 14 15 1 0 0 0 0 14 19 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 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 43 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 44 1 0 0 0 0 23 30 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 28 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 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC03974410 $$$$ ZINC03976346 -OEChem-08230709453D 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 $$$$ ZINC03976348 -OEChem-08230709453D 42 44 0 0 0 0 0 0 0999 V2000 -0.2875 -3.2583 1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 -3.5181 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 -3.4307 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 -2.5144 0.2037 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -1.2328 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 -0.8609 0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5008 -0.2732 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 1.0794 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 1.7980 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 1.3829 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 2.0563 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 3.1488 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2581 3.5693 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 2.8990 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 4.6402 -1.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9028 -1.3749 0.1957 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 -2.9154 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4817 -4.1353 0.3781 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8336 -4.3378 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6849 -3.6619 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0470 -3.8668 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5699 -4.7475 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -5.4248 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3684 -5.2257 1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7265 -2.2641 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 -4.0050 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -3.3206 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0601 -4.5123 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -4.1774 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6394 -2.4365 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4469 -3.6158 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 1.6287 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4017 0.5332 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 1.7324 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1624 3.6745 0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 3.2255 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 4.4142 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2777 -2.9776 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7068 -3.3416 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -4.9073 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1469 -6.1113 2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7157 -5.7547 2.0544 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 > ZINC03976348 $$$$ ZINC03976356 -OEChem-08230709453D 42 44 0 0 0 0 0 0 0999 V2000 -2.8541 4.3283 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 3.7267 -1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5281 3.7079 -2.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 4.5372 -2.3124 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5421 5.6810 -2.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6841 6.0828 -3.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 6.4453 -3.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 7.6308 -4.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 8.2199 -4.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6776 7.3950 -5.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8522 7.9555 -5.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 9.3324 -5.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 10.1591 -5.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 9.6149 -4.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7870 10.4260 -4.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 5.3907 -2.9696 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 4.1023 -2.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 3.0037 -1.5995 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 1.9852 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7970 1.0982 -2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 0.0735 -2.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1680 -0.0769 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7916 0.8016 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 1.8274 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4980 3.6130 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 4.5578 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 5.2427 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 2.7086 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1399 3.8729 -3.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0295 2.7409 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2383 4.4964 -2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5605 8.1404 -4.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 6.3212 -4.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6591 7.3186 -5.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9277 9.7625 -5.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 11.2313 -5.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 10.6812 -4.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 1.2146 -3.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 -0.6133 -2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8543 -0.8810 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1846 0.6810 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6145 2.5096 0.7569 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 36 1 0 0 0 0 14 15 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 3 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 > ZINC03976356 $$$$ ZINC03977263 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 2.0044 0.8470 2.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 2.1519 3.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 2.5991 3.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4925 1.8005 2.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 2.2665 2.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1663 3.5353 2.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 4.3246 3.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 3.8634 3.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 4.6467 4.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7686 1.4250 1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 1.9908 1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0093 1.3444 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1051 0.1330 0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9376 2.1409 -0.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8110 3.5101 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6321 4.4368 -0.4465 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9769 4.1898 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6954 4.4701 -1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0499 4.2141 -1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6989 3.6907 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9943 3.4155 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6385 3.6616 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 3.7187 0.8599 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.1125 1.5620 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8901 0.0559 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5604 -0.2041 -2.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2144 1.0773 -3.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3191 2.2112 -2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 0.1133 3.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 0.8182 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0433 0.6141 3.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 0.8210 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 3.8966 2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5349 5.3051 3.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 5.2236 3.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 0.3560 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1910 4.8828 -2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6060 4.4265 -2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7604 3.4965 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5073 3.0075 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0899 3.4466 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9971 1.7113 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 -0.1697 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3722 -0.5349 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6394 -0.3102 -2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1320 -1.0848 -2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9331 1.2309 -3.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2015 1.0170 -3.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3042 2.6749 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5457 2.9576 -2.3109 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 10 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 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 23 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 24 1 0 0 0 0 15 16 2 3 0 0 0 15 23 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 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 41 1 0 0 0 0 24 28 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 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC03977263 $$$$ ZINC03980735 -OEChem-08230709453D 46 50 0 0 0 0 0 0 0999 V2000 0.5444 2.3500 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1738 2.6147 1.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 1.9395 2.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 1.0350 2.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 0.3370 3.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 0.5221 4.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 1.4490 4.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4325 2.1456 3.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6751 1.6818 5.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.1960 7.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 1.6440 8.3828 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3422 2.4512 7.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8273 2.3053 6.1559 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5006 3.0526 7.7465 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3407 3.4805 6.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1249 3.1507 5.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0216 4.2067 4.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1253 5.5583 4.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0239 6.5119 3.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8183 6.1585 2.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7013 4.8523 2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8068 3.8437 3.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7097 2.4835 2.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 1.5141 3.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0185 1.8193 5.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1158 0.8195 5.9252 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2873 0.4832 7.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -0.2947 5.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 1.2933 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5955 2.6022 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1307 2.9527 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7829 0.8791 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -0.3604 3.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 2.8434 3.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1930 4.0768 7.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2851 5.8450 5.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 7.5551 4.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7410 6.9317 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 4.5928 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5511 2.2063 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7348 0.4789 3.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0208 0.5168 6.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -0.2095 7.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 1.2072 7.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 -1.1924 5.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 -0.5874 5.6274 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 33 1 0 0 0 0 6 28 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 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 27 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 35 1 0 0 0 0 16 25 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 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 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 27 28 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC03980735 $$$$ ZINC03982976 -OEChem-08230709453D 44 48 0 0 0 0 0 0 0999 V2000 -2.3905 -9.0927 -2.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 -9.3221 -1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 -8.4235 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 -7.2541 -2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4261 -7.0176 -3.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4614 -7.9658 -3.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4655 -5.8417 -4.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 -4.9301 -4.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -5.1156 -3.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 -6.2633 -2.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 -6.4682 -1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2175 -5.5726 -0.6578 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 -4.4794 -0.4405 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 -4.7193 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 -3.7602 0.1869 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 -2.5084 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 -2.1573 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8581 -3.2325 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 -3.0360 -0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2067 -0.7369 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1829 0.1037 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 -0.9492 0.1970 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1952 1.5999 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 2.0718 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 1.2501 -1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 -0.1885 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 -4.1763 -3.1703 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1877 -9.8196 -2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2737 -10.2237 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 -8.6130 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3090 -7.8013 -4.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 -5.6603 -4.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 -4.0362 -4.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 -7.3625 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 -5.7438 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 1.9343 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2786 2.0073 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 3.1280 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 1.9233 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 1.6921 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 1.2520 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 -0.2057 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9616 -0.7998 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3656 -4.3565 -3.7612 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 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 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 33 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 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 16 22 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 2 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 36 1 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 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC03982976 $$$$ ZINC03982977 -OEChem-08230709453D 44 48 0 0 0 0 0 0 0999 V2000 1.5948 -11.9631 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6619 -10.9404 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 -9.6383 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3244 -9.3234 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2756 -10.3608 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 -11.6918 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 -10.0426 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9653 -8.7520 -1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0647 -7.6968 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -7.9412 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -6.8345 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 -5.6099 -0.6096 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 -4.5468 -0.3627 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 -4.8325 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 -3.9043 0.2345 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 -2.6371 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 -2.2390 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 -3.2816 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9189 -3.0438 -0.7936 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 -0.8083 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 -0.0040 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3378 -1.1060 0.3767 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 1.4933 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 1.9974 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2175 1.2470 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 -0.2110 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 -6.4237 -1.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 -12.9869 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 -11.1822 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -8.8542 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 -12.4953 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3196 -10.8331 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 -8.5385 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 -7.0374 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2782 -5.8688 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 1.8625 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 1.8442 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4544 3.0664 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 1.8085 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 1.7179 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 1.2849 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 -0.2582 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8487 -0.7712 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8224 -5.9776 -0.3650 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 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 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 33 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 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 16 22 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 2 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 36 1 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 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC03982977 $$$$ ZINC03982980 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 0.3631 4.3295 -6.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 4.9566 -5.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1157 5.0632 -4.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 5.7369 -4.4362 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1246 4.3757 -3.1982 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 3.6085 -3.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 2.8827 -1.9954 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 2.7576 -0.9955 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 1.9582 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 1.3429 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 -0.0624 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 -0.8813 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 -2.2322 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7603 -2.8321 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 -2.0968 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8227 -0.6899 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9769 0.0946 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 1.4846 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 2.1280 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 3.5289 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6428 4.2566 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8951 3.6471 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0283 2.2971 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 3.8337 -4.5746 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5707 6.3186 -5.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4564 4.9458 -7.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 4.2670 -7.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 3.3291 -6.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 4.4125 -2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3908 1.7679 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 -0.4409 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 -2.8550 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 -3.9083 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 -2.5857 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9492 -0.3740 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 4.0256 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5831 5.3333 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7818 4.2632 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0103 1.8488 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 6.7045 -4.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3212 6.2091 -6.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7984 7.0127 -6.0178 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 2 0 0 0 0 3 5 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 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 30 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 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 17 18 2 0 0 0 0 17 35 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 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 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC03982980 $$$$ ZINC03982984 -OEChem-08230709453D 42 45 0 1 0 0 0 0 0999 V2000 8.7586 -0.7504 5.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0886 -1.6840 4.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5782 -1.6993 4.3814 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3522 -1.8873 5.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8851 -2.7079 3.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1224 -3.8956 3.5391 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0076 -2.2088 2.6258 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7337 -0.8605 2.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8877 -0.2436 1.7509 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2653 -0.9072 0.8363 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4984 -0.2799 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 1.1374 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 1.8249 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 1.1272 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 1.8195 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 3.2127 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 3.9462 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 3.2885 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 4.0129 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 3.3423 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 1.8791 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 1.2362 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0193 1.9800 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 3.3729 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 4.0548 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 -0.1432 3.7943 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8347 -0.7394 4.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3613 0.2578 5.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5572 -1.1043 6.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4859 -2.6921 4.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2900 -1.3300 3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 -2.8138 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 -0.8424 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 0.0473 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0523 1.2758 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 3.7220 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 5.0251 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 5.0925 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9493 0.1578 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9678 1.4784 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8997 3.9241 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8112 5.1347 -0.4162 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 26 1 0 0 0 0 3 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 32 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 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 > ZINC03982984 $$$$ ZINC03983482 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 1.1190 -1.5626 4.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7723 -2.2785 3.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 -1.7721 2.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4150 -0.5339 2.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 0.1806 3.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 -0.3355 4.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 -0.0257 2.4027 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 0.2733 1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4947 0.4142 0.2646 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 0.7166 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 0.8404 -1.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0839 0.9019 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5653 1.2159 -2.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6406 1.5968 -3.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 1.1575 -5.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 1.5128 -6.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 2.3156 -5.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6683 2.7592 -4.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 2.4053 -3.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 2.6673 -6.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 0.5963 0.0735 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 0.2211 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 1.4090 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 0.8223 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 -0.6979 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 -0.9819 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 -1.9637 4.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 -3.2358 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 -2.3319 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 1.1365 4.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 0.2177 5.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6285 1.1858 -2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7231 0.5374 -5.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1653 1.1712 -7.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 3.3824 -4.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 2.7502 -2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 3.4899 -7.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 0.0870 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 1.7551 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 2.2226 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 1.2438 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 1.0360 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -1.2219 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5784 -1.0141 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 -1.9132 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 -1.0242 -0.9871 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 8 21 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 22 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 21 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 20 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 22 26 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 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 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC03983482 $$$$ ZINC03983484 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 4.7864 6.0998 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 6.5922 -1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 6.2917 -1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 5.4877 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 4.9981 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 5.3025 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 5.1859 -0.9072 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3645 3.9533 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 3.4594 -0.8625 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 2.1779 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2903 1.7234 -0.7715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 1.3251 -0.2718 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 -1.2537 -0.7561 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 -0.1773 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5394 -0.8848 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6241 -2.1755 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -2.7571 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 -2.0567 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7854 -2.8707 0.4523 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 2.5112 -0.2721 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 4.3614 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 4.3380 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4287 4.4433 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1365 3.5805 -2.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 3.8803 -2.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8305 6.3386 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 7.2137 -2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 6.6766 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 4.3794 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 4.9210 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 -0.5086 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2967 0.8238 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3968 -0.4378 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -3.7601 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 -2.5094 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8548 -3.3963 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6261 5.3754 -1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0755 3.4026 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0016 5.1891 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6277 5.4774 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2615 4.0292 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 3.8790 -3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2697 2.5225 -1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 4.6613 -3.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 2.9762 -2.9016 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 8 21 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 22 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 21 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 20 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 22 26 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 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 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC03983484 $$$$ ZINC03986953 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 -6.0255 1.0222 -9.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 1.2646 -9.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 0.8881 -8.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3649 0.2600 -7.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7397 0.0138 -7.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5604 0.4010 -8.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4825 -0.1455 -6.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8953 -0.0086 -4.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1037 0.6755 -4.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5557 0.7184 -3.3312 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8475 0.0883 -2.2995 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3272 0.1339 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4931 -0.1273 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0802 -0.4664 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -0.6717 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 -0.4251 2.5075 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1016 -0.0490 1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3732 0.2470 1.5814 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0943 0.4782 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5982 0.4245 -0.7288 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 -1.0328 1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -1.5000 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 -0.4929 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 -0.5925 -1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6729 1.3197 -10.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2551 1.7495 -10.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 1.0782 -8.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1579 -0.4748 -6.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6229 0.2156 -8.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 -0.5526 -6.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3050 -0.4203 -4.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6497 1.1611 -5.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0206 -0.3798 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1395 0.7229 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 -1.8367 2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 -0.1591 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 -2.4823 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 -1.5555 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 0.5154 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 -0.7087 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5465 0.2113 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 -1.5553 -1.6488 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 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 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 24 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 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 > ZINC03986953 $$$$ ZINC03986955 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 -5.9905 2.9323 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0131 1.6154 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8521 1.0040 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 1.7181 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6361 3.0498 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8045 3.6456 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4061 1.0731 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 1.7652 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 1.1441 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 1.8108 0.4405 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 3.1434 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 3.8510 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 5.2708 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 6.1770 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 7.4960 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 7.6113 -0.2285 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 5.8831 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6466 5.1732 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 3.8582 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 3.2175 0.0915 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4085 8.6186 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 8.0285 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 6.8341 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 5.6735 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9031 3.4056 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9424 1.0652 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8713 -0.0237 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 3.6090 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7949 4.6729 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4206 0.0459 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 2.7925 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.1168 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 3.5697 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5073 3.2935 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3274 9.1349 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 9.3187 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 8.7847 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 7.7004 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0942 7.1254 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2839 6.5201 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4336 4.8780 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 5.2926 -1.2114 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 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 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 24 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 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 > ZINC03986955 $$$$ ZINC03987759 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 -0.2182 8.5685 -6.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 8.5692 -4.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0904 9.3064 -4.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 9.3118 -2.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 8.5708 -2.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 7.8246 -2.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 7.8323 -3.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 8.5715 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 8.9722 -0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 8.8351 1.2644 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 8.3437 1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 8.1526 0.3727 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 7.6431 0.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 6.3705 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 5.4834 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7087 4.6542 1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8939 4.6770 2.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0122 3.8838 3.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9648 3.0593 4.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 3.0132 3.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 3.8127 2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 3.7920 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 4.5693 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 5.4136 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 6.1725 -1.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0619 5.9754 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 7.9926 3.1675 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 7.7572 -6.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 8.4274 -6.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1008 9.5204 -6.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7231 9.8792 -4.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 9.8877 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 7.2457 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5940 7.2587 -4.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 5.9655 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 5.3157 2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9289 3.8985 4.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 2.4438 5.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 2.3653 3.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 3.1509 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 4.5323 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1111 6.6875 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 6.1285 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 4.9600 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 6.6579 3.3101 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 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 27 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 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 26 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > ZINC03987759 $$$$ ZINC04009411 -OEChem-08230709453D 47 49 0 1 0 0 0 0 0999 V2000 5.8593 -0.9302 2.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3883 -0.5133 2.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 0.3103 3.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 -1.7622 2.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0544 0.3162 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9052 0.5498 0.6476 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 0.8542 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5888 1.6558 -0.0133 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3555 2.4305 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8186 0.7347 -1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 -0.3957 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 -1.2379 -2.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2403 -0.9554 -3.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 0.1731 -3.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8139 1.0175 -2.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 -2.0161 -4.6797 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 2.2955 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 1.9525 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 2.8092 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3335 2.8656 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1996 3.7932 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 4.6587 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 4.6110 -1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 3.6974 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 3.3880 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6281 3.9415 -1.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0798 0.9801 1.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 -0.0405 2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1007 -1.5302 3.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0363 -1.5170 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 0.6073 3.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3812 -0.2897 4.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7692 1.2000 3.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6818 -2.3490 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7462 -2.3622 3.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4567 -1.4652 2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 1.4480 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 0.0250 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 -0.6185 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6314 -2.1187 -2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8029 0.3940 -3.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4267 1.8983 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6902 2.1897 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 3.8356 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 5.3765 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0777 5.2904 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 0.9269 1.8878 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 4 1 0 0 0 0 2 5 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 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 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 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 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 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 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 41 1 0 0 0 0 15 42 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 27 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 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 47 1 0 0 0 0 M END > ZINC04009411 $$$$ ZINC04009411 -OEChem-08230709453D 47 49 0 1 0 0 0 0 0999 V2000 7.7516 0.3710 4.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0954 0.1964 2.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 -1.1592 2.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1671 0.2597 1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 1.2972 2.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9161 2.1350 3.3307 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 1.3526 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3589 2.5575 1.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7346 2.5067 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 3.8281 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0442 4.1102 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7831 5.2781 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6547 6.1596 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7826 5.8740 2.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 4.7085 2.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 7.6236 1.3285 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 2.5436 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 1.7896 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 0.7727 -1.6715 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 2.5186 -1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 2.2522 -3.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 3.0989 -3.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 4.2099 -2.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6992 4.4916 -1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 3.1972 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 3.7273 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 4.8968 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9881 0.3259 4.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4788 -0.4252 4.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2553 1.3368 4.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 -1.2836 1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1156 -1.9554 2.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6248 -1.2043 3.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6708 1.2254 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8944 -0.5365 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6996 0.1353 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 0.5135 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9855 1.4489 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1475 3.4200 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4637 5.5005 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6818 6.5618 3.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3591 4.4856 3.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 3.0543 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 1.3854 -3.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 2.8903 -4.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 4.8630 -3.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 5.3628 -1.1245 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 4 1 0 0 0 0 2 5 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 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 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 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 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 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 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 41 1 0 0 0 0 15 42 1 0 0 0 0 17 43 1 0 0 0 0 17 26 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 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 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > ZINC04009411 $$$$ ZINC04034014 -OEChem-08230709453D 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 $$$$ ZINC04071242 -OEChem-08230709453D 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 $$$$ ZINC04078576 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 11.3655 6.3249 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1281 5.0272 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3354 5.0231 -0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4433 3.8218 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9494 2.5300 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0750 1.5680 0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7736 1.7993 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6866 3.5045 -0.2124 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7368 0.9027 0.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4596 1.3298 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2198 2.5004 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3296 0.3525 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 1.0897 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6329 -0.0866 0.5574 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 0.9027 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 0.3217 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 1.1000 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 2.4562 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 3.0378 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 2.2657 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4057 2.2644 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9261 1.1633 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2849 0.9244 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1295 1.7673 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6190 2.8578 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 3.1108 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3048 6.7279 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8836 7.0136 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3619 6.1356 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9287 -0.0337 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4136 -0.1058 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3802 -0.4212 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9091 1.5481 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9425 1.8634 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -0.7373 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 0.6491 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 3.0617 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 4.0971 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 2.7206 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2672 0.5019 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6895 0.0751 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1918 1.5733 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2835 3.5123 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8654 3.9624 1.1830 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 2 0 0 0 0 5 6 1 0 0 0 0 5 21 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 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 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 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 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 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 44 1 0 0 0 0 M END > ZINC04078576 $$$$ ZINC04079422 -OEChem-08230709453D 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 $$$$ ZINC04084069 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 -8.6106 0.5018 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2107 1.0600 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1323 0.2156 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8485 0.7189 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6378 2.0861 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7329 2.9337 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0103 2.4145 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 2.5919 0.1282 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 3.8538 -0.0597 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 4.3523 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 3.5453 -0.0293 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 2.1901 -0.3439 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 1.3102 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0193 0.0186 -0.4191 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 -0.7235 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 -2.1109 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -2.7139 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5903 -1.9929 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 -0.6346 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 -0.0215 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 1.6399 0.3990 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 5.8430 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 6.4088 1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3399 6.1418 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0090 0.5277 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2430 1.1019 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5922 -0.5279 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2966 -0.8403 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 0.0587 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 3.9916 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8569 3.0671 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 1.8700 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4777 -2.7012 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -3.7747 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 -2.4876 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2915 -0.0597 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 6.3054 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 5.9464 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 7.4870 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 6.1960 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2940 5.7387 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 7.2200 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 5.6794 -0.1012 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 9 10 1 0 0 0 0 10 11 2 3 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 32 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 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 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 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 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC04084069 $$$$ ZINC04099384 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 -7.1474 8.4280 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6812 7.9955 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7832 9.2343 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 8.8082 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 7.5410 0.1305 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 7.1213 0.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3738 5.7999 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2146 5.2226 0.4716 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 3.9079 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 3.1680 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 1.8269 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 1.1489 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 1.8419 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 3.1844 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3693 4.4395 -0.3441 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3637 9.7353 0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 9.3832 -0.0318 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 10.3238 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4594 11.6699 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 12.6138 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8573 12.2320 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 10.9019 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 9.9454 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 8.4968 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3803 9.0511 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7871 7.5455 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3194 8.9956 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5092 7.4279 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4483 7.3724 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 9.8018 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0161 9.8573 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 7.7590 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 3.6655 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 1.2852 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 0.0915 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9332 1.3292 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 11.9693 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 13.6537 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 12.9760 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1967 10.6117 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 8.2792 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5284 8.2990 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 7.8645 0.0429 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 2 3 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 32 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 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 36 1 0 0 0 0 14 15 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 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 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC04099384 $$$$ ZINC04099390 -OEChem-08230709453D 40 42 0 0 0 0 0 0 0999 V2000 -1.7771 6.4088 1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 5.8430 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3399 6.1418 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 4.3523 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 3.5453 -0.0293 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 2.1901 -0.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 1.3102 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0193 0.0186 -0.4191 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 -0.7235 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 -2.1108 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 -2.7139 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5904 -1.9929 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 -0.6345 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 -0.0215 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 1.6399 0.3991 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 3.8538 -0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 2.5919 0.1281 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6378 2.0861 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7329 2.9337 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0104 2.4146 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2108 1.0601 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1323 0.2156 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8485 0.7189 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 5.9464 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6205 7.4870 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 6.1960 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 6.3054 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2939 5.7387 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 7.2200 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 5.6794 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 1.8700 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4777 -2.7012 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 -3.7747 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 -2.4876 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 -0.0595 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 3.9916 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8570 3.0674 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2140 0.6600 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2966 -0.8403 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0080 0.0588 0.4903 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 2 3 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 31 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 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 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 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 40 1 0 0 0 0 M END > ZINC04099390 $$$$ ZINC04099406 -OEChem-08230709453D 42 44 0 0 0 0 0 0 0999 V2000 -6.4802 10.9208 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0462 10.5049 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7452 9.2238 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 8.8166 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0434 7.5491 0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 7.1469 -0.0534 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 5.8056 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 5.2395 -0.2037 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0434 3.9016 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 3.1702 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 1.8020 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 1.0874 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 1.7702 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 3.1404 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4868 4.3966 -0.1775 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 9.7538 0.1797 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 9.9273 -0.8764 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6459 10.8673 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 11.6483 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 12.5925 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 12.7774 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 12.0078 -2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 11.0574 -2.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 13.7130 -0.8947 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 14.4691 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0706 10.6282 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8769 10.4327 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5305 12.0024 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2634 11.2490 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5280 8.4797 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 7.8111 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1084 3.6959 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 1.2675 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0262 0.0090 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 1.2285 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 11.5084 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 13.1933 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 12.1550 -2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 10.4595 -2.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 15.0103 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7691 13.7947 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 15.1789 0.1660 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 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 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 31 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 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 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 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 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 24 25 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC04099406 $$$$ ZINC04108686 -OEChem-08230709453D 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 $$$$ ZINC04115904 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 -3.5731 2.5170 -2.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2009 3.7264 -1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7233 3.5743 -1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 3.8120 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2446 4.0769 0.0453 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 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 3.8471 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 5.1650 0.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 5.3101 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 6.5953 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 7.7085 0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3527 8.9358 0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 10.1175 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 11.3522 0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2644 12.4230 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6150 13.7932 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6473 14.7634 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7023 14.4415 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 13.1117 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 12.1329 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 10.3562 0.0634 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9404 2.4560 -3.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 2.6254 -2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8431 1.6080 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9309 4.6354 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1706 4.4359 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0906 3.5133 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9933 2.6652 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 2.8686 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1987 4.6192 0.5805 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 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 3.6856 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4303 6.6174 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 8.9556 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6567 14.0779 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 15.8024 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 15.2216 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1277 12.8449 0.0508 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 5 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 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 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 40 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 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC04115904 $$$$ ZINC04115905 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 -6.2212 3.3641 -2.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7057 3.4497 -1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2009 3.7264 -1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 3.8120 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2446 4.0769 0.0453 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 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 3.8471 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 5.1650 0.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 5.3101 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 6.5953 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 7.7085 0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3527 8.9358 0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 10.1175 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 11.3522 0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2644 12.4230 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6150 13.7932 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6473 14.7634 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7023 14.4415 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 13.1117 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 12.1329 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 10.3562 0.0634 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2931 3.1669 -2.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0297 4.3075 -3.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 2.5569 -3.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8971 2.5063 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2189 4.2569 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0095 4.6698 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6877 2.9192 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 2.8686 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1987 4.6192 0.5805 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 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 3.6856 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4303 6.6174 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 8.9556 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6567 14.0779 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 15.8024 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 15.2216 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1277 12.8449 0.0508 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 13 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 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 40 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 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC04115905 $$$$ ZINC04117229 -OEChem-08230709453D 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 $$$$ ZINC04133003 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 2.0089 4.8567 2.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 3.5027 2.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 2.8792 1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 1.5626 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 0.9262 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 1.6096 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 2.9324 1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 3.5606 1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 0.9352 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 1.5720 0.4633 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 0.9311 0.0299 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0419 1.6094 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2705 0.8987 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4875 -0.5430 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7661 -0.9643 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7458 0.5108 -0.1902 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.4334 1.6949 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3686 3.0075 0.0658 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1992 3.6110 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0686 2.9282 0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2498 -2.3761 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0611 -3.2587 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8745 -2.9341 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3339 -1.5417 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 5.4674 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 4.9015 3.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 5.2341 2.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0008 1.0367 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 -0.0976 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3004 3.4631 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 4.5842 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.0886 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8003 0.0116 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1658 4.6868 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6526 -2.7190 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0241 -2.4270 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3308 -4.3090 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7938 -3.0571 -1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1992 -2.9617 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 -3.6730 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5818 -1.2598 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8870 -1.5475 -1.2263 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 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 24 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 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 > ZINC04133003 $$$$ ZINC04133006 -OEChem-08230709453D 45 49 0 0 0 0 0 0 0999 V2000 -8.2647 -1.0264 -4.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5287 -1.1113 -5.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2158 -0.8076 -5.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9245 -1.0391 -6.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 -0.9151 -7.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 -1.2159 -9.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0236 -1.6441 -9.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1655 -1.7737 -8.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1302 -1.4720 -7.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0795 -1.5009 -6.5195 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0051 -1.7643 -6.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2687 -0.3441 -4.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6678 -0.1831 -3.2628 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7666 0.2579 -2.2849 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1911 0.4291 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4415 1.1860 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1778 1.8675 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 2.5269 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 2.2760 2.1295 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9816 1.2897 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1183 0.7280 1.6341 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7663 0.0369 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3267 -0.1030 -0.5305 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 3.3029 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 2.9354 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4514 3.0060 -1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 1.8569 -1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6961 -0.0316 -3.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0601 -1.7715 -4.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5704 -1.2147 -3.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8531 -0.5820 -7.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9488 -1.1199 -9.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0530 -1.8783 -10.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0851 -2.1083 -9.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2423 -0.1379 -4.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8448 0.4431 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7003 -0.4344 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 3.0458 1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5805 4.3710 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 1.9244 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 3.6385 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9855 3.9562 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 2.9306 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 1.9852 -2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9362 0.9092 -1.7332 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 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 23 2 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 27 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 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 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 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 25 41 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 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > ZINC04133006 $$$$ ZINC04134640 -OEChem-08230709453D 43 47 0 0 0 0 0 0 0999 V2000 6.4902 -7.3252 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9901 -7.3914 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4366 -8.4659 0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 -6.1499 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7992 -6.2129 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 -5.0518 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7009 -3.8126 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 -3.7485 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8388 -4.9083 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 -2.5659 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 -2.6212 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5236 -1.3693 -0.0276 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -0.2028 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 1.0444 -0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 2.0860 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 3.5277 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 4.0291 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 5.3846 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 6.2765 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 5.8146 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5986 4.4372 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 4.0523 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 2.7236 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 1.7738 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -0.0046 -0.0113 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 5.3107 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 6.4721 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7843 -6.3696 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9498 -7.8617 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 -7.7825 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 -7.1714 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 -5.1001 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -2.7893 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9176 -4.8585 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4926 -1.3252 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8166 3.3591 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 5.7764 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2675 7.3402 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 2.4040 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 5.3608 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 5.3440 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 7.0909 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 7.0739 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 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 1 0 0 0 0 12 13 1 0 0 0 0 12 35 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 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 27 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 26 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 27 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC04134640 $$$$ ZINC04147406 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 -2.7234 -5.9752 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 -4.9681 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 -4.9999 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 -4.0804 -1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 -3.1179 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 -3.0944 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5696 -4.0159 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 -2.1274 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 -2.5332 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 -1.0044 -0.3647 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 -0.6970 -0.4861 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 -0.5688 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 2.0203 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2983 1.4507 -0.4625 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 -2.3494 -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 -5.9059 -0.9463 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 -0.3673 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0690 0.9284 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8906 1.6489 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7085 1.0805 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 1.7883 0.8547 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2422 -1.0689 0.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4151 -0.4108 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 -6.8558 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6245 -5.5340 -0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9139 -6.2643 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6429 -5.7461 -2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 -4.1063 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 -2.3540 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3459 -3.9961 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2298 -3.5427 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 3.0980 -0.5406 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 -3.4624 -1.8421 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9146 -1.9539 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9871 1.3751 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8908 2.6560 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3698 2.3101 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5938 0.4904 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2709 -1.0796 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2754 -0.1410 2.1811 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 35 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 36 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 37 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 19 20 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 27 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 26 43 1 0 0 0 0 27 28 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 > ZINC04147406 $$$$ ZINC04151280 -OEChem-08230709453D 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 $$$$ ZINC04175787 -OEChem-08230709453D 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 $$$$ ZINC04176275 -OEChem-08230709453D 42 46 0 0 0 0 0 0 0999 V2000 -13.4576 0.4574 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9474 -0.8277 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5808 -1.0295 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7201 0.0585 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2345 1.3469 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6019 1.5434 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3753 -0.1374 0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5497 1.0290 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0998 0.6182 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8027 -0.5575 0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1333 1.5575 0.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7997 1.1797 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7257 1.9376 0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4855 1.4335 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 2.1486 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 3.5433 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 4.1103 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3161 3.3413 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 1.9804 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3913 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 -1.1857 -0.6671 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3872 0.0268 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0969 -0.4636 0.0144 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 -0.4389 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 0.8700 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5263 0.6131 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6178 -1.6744 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1827 -2.0335 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5665 2.1955 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0029 2.5462 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7571 1.6177 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7614 1.6272 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3709 2.4980 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9784 4.1606 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 5.1869 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 3.8276 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 -1.7471 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6759 -1.0263 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 -1.0170 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 0.9227 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 0.9325 -0.9163 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 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 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 24 1 0 0 0 0 12 13 2 0 0 0 0 13 14 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 26 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 25 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 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 > ZINC04176275 $$$$ ZINC04191773 -OEChem-08230709453D 45 47 0 0 0 0 0 0 0999 V2000 5.3248 0.3588 1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8720 0.1061 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 -0.6421 -0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 -2.1069 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 -2.6092 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 0.0382 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 -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 -0.0169 1.3940 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 2.1065 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 1.4303 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 2.1155 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 1.4945 0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 3.4631 0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5272 4.1406 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 3.5980 0.0335 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6130 4.5252 0.0478 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0233 5.6963 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 5.4768 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6931 7.0132 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9351 8.1856 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5666 9.4118 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9487 9.4824 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7068 8.3256 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0879 7.0910 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0405 5.6398 0.0648 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5631 0.9356 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4719 -0.5947 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.9154 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6337 -0.4708 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7248 1.0595 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 -2.4620 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 -2.4840 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 -3.6991 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 -2.2541 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5028 -2.2321 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 -1.7541 -0.0190 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 1.1748 3.1865 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 1.9801 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4856 3.9585 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 8.1324 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9810 10.3192 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4376 10.4454 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7850 8.3878 0.0844 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 6 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 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 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 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 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 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 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 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 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 25 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC04191773 $$$$ ZINC04200121 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 -9.4806 7.1500 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6593 8.4409 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2670 8.1196 0.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3999 9.1532 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8159 10.2961 0.1203 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9579 8.8991 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9107 9.8129 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6307 9.3432 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4249 7.9663 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0952 7.3362 0.0788 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 7.2823 0.0498 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 5.9923 0.0446 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 5.3082 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 3.8447 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 3.1080 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 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 1.1637 1.7629 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 3.1677 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 3.9104 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 5.2693 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 5.9829 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 7.3391 0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 10.2952 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1847 11.2947 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5427 7.3951 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2514 6.5719 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2330 6.5635 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8886 9.0191 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9070 9.0275 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2374 3.6157 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 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 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 3.3940 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2534 5.8111 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 7.7363 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 10.5339 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 11.2100 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 9.8302 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 11.6474 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3808 11.8161 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1310 11.4924 -0.4066 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 5 2 0 0 0 0 4 6 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 7 25 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 11 1 0 0 0 0 11 12 2 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 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 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 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 24 38 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 > ZINC04200121 $$$$ ZINC04224140 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 6.5870 13.9687 1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8315 13.4066 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6407 14.4140 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5579 12.1800 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8353 11.0517 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4665 11.1378 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7296 9.9954 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3599 8.7480 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7373 8.6662 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4660 9.8130 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 7.5212 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3766 7.5947 1.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 6.3192 0.8798 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 5.1648 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1576 5.0317 1.3306 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 3.8302 1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4004 2.7412 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9890 3.4627 1.1466 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6149 1.4936 1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 1.9489 1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 3.3342 1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 4.0352 1.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 3.3478 2.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 1.9687 2.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 1.2691 2.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5433 14.1511 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 14.9043 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0106 13.2510 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8752 13.2242 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8149 14.0136 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0866 15.3497 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5970 14.5965 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 12.1022 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6661 10.0631 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2289 7.7046 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 9.7503 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1391 6.2606 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 0.9811 2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 0.8357 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 5.1117 1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 3.8889 2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 1.4367 2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0272 0.1926 2.2614 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 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 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 12 2 0 0 0 0 11 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 21 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 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 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 M END > ZINC04224140 $$$$ ZINC04232304 -OEChem-08230709453D 39 41 0 0 0 0 0 0 0999 V2000 8.6179 -4.0268 8.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7761 -3.5703 9.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5960 -2.8728 9.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 -2.4028 10.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9790 -2.5713 11.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5239 -1.6844 9.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 -1.1960 10.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 -0.5254 10.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 -0.3329 8.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1096 -0.8224 7.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 -1.4892 8.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 0.3454 8.5037 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 0.3721 9.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 -0.2607 10.4722 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 -0.1393 11.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 -0.7611 12.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8874 -0.5308 13.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8318 0.3183 12.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5436 0.9397 11.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 0.7162 10.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5501 1.2774 9.1458 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0251 0.5318 13.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2481 -0.1498 14.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0283 -4.6972 7.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9214 -3.1580 7.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5038 -4.5504 8.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3656 -2.8999 10.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4726 -4.4390 10.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8456 -1.3447 11.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8161 -0.1477 10.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 -0.6752 6.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9333 -1.8651 7.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 0.7994 7.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9676 -1.4261 12.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1122 -1.0185 13.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 1.5984 10.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4881 0.1491 15.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1910 -1.2260 14.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2352 0.1078 14.6858 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 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 31 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 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 22 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 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 > ZINC04232304 $$$$ ZINC04247210 -OEChem-08230709453D 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-08230709453D 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 $$$$ ZINC04266319 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 -13.7058 3.8145 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0198 4.3617 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0867 5.8902 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7302 3.8267 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5784 3.9220 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2704 2.5728 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9540 2.1625 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9290 3.1139 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2485 4.4754 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5697 4.8697 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5215 2.6846 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2480 1.5033 0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4200 3.7131 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8109 2.8758 0.0640 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 4.1956 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 5.4754 0.0674 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7212 6.1872 0.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 5.3177 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2811 4.0646 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2392 3.1343 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 1.7471 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 1.1785 1.7815 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1692 3.1618 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 3.8458 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 5.2003 0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 5.9342 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1997 4.1957 2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7483 4.1325 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6581 2.7256 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5980 6.2800 -0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1292 6.2082 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5806 6.2713 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6826 2.7377 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7728 4.1447 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2415 4.2165 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0631 1.8393 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7152 1.1093 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4624 5.2160 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8181 5.9207 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4900 4.2814 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5139 4.3407 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 1.1929 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 2.1186 1.2500 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1003 3.7090 0.0010 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 4 1 0 0 0 0 2 5 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 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 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 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 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 39 1 0 0 0 0 10 40 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 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 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 18 26 1 0 0 0 0 18 19 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 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > ZINC04266319 $$$$ ZINC04266326 -OEChem-08230709453D 46 49 0 1 0 0 0 0 0999 V2000 -14.7739 5.5365 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2847 5.1952 1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0198 4.3617 0.1515 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.6671 3.4847 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3097 5.2055 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5785 3.9221 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2704 2.5728 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9540 2.1625 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9290 3.1139 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2485 4.4754 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5698 4.8697 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5215 2.6846 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2480 1.5033 0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4200 3.7131 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8109 2.8758 0.0640 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 4.1956 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 5.4754 0.0674 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7212 6.1872 0.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 5.3177 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2811 4.0646 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2392 3.1343 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 1.7471 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 1.1785 1.7815 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1692 3.1618 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 3.8458 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 5.2003 0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 5.9342 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0644 6.1065 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3557 4.6158 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9626 6.1303 2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9942 4.6252 2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7029 6.1158 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1210 4.6117 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3522 5.5235 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6623 6.0825 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0631 1.8393 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7152 1.1093 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4624 5.2160 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8181 5.9207 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4900 4.2814 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5139 4.3407 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 1.1929 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 2.1186 1.2500 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1003 3.7090 0.0010 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 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 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 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 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 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 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 27 1 0 0 0 0 19 20 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 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC04266326 $$$$ ZINC04279309 -OEChem-08230709453D 44 48 0 0 0 0 0 0 0999 V2000 -4.8260 5.3888 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8929 3.9614 0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 3.2894 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 3.9948 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 3.3293 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 1.9309 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 1.2157 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7095 1.9023 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -0.1408 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7643 -0.7996 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2121 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 1.1435 1.9018 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3545 1.2244 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 1.7101 -0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6669 0.9298 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 -0.4530 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6606 -0.5363 -0.0183 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6976 -1.1751 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1313 -2.4941 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4949 -2.7771 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4608 -1.8074 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0674 -0.4585 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6973 -0.1905 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1489 1.0938 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0355 2.1550 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4086 1.9067 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9381 0.6453 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2919 5.7229 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 5.7326 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8355 5.7998 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 5.0748 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3949 3.8835 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6426 1.3586 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3255 -0.5029 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6129 -1.8790 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3217 -0.5194 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.8717 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4120 -3.2997 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8051 -3.8115 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5072 -2.0744 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6673 3.1703 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0845 2.7490 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0082 0.4997 -0.0920 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 33 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 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 10 35 1 0 0 0 0 10 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 25 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 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 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > ZINC04279309 $$$$ ZINC04337195 -OEChem-08230709453D 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-08230709453D 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 $$$$ ZINC04347530 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 10.6704 9.6745 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0420 9.5420 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9514 8.0626 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9074 10.2793 -1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6598 10.1423 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5042 11.4932 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 11.6199 -0.0075 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3773 9.8650 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6047 9.3625 -0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 9.1639 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 9.8977 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 9.2477 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6403 7.8496 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 7.1157 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 7.7671 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 7.1504 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 5.8521 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 5.1870 0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0329 3.7980 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 3.1436 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 1.7608 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 1.1695 1.7892 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 3.1085 0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0539 9.1492 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6701 9.2402 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7349 10.7284 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5037 7.9682 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9511 7.6284 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3349 7.5373 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9719 11.3332 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9071 9.8450 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4597 10.1849 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2509 12.2734 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 10.9773 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 9.8149 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8002 6.0361 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9566 7.2006 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 7.7173 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 5.6962 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 3.7078 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1588 1.2257 0.0192 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 2.1111 1.2604 -0.0110 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 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 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 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 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 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 40 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 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 M END > ZINC04347530 $$$$ ZINC04348498 -OEChem-08230709453D 40 43 0 0 0 0 0 0 0999 V2000 -2.7397 -7.0096 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 -7.2689 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 -6.2829 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 -6.9515 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 -8.2755 -0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6841 -8.4415 -0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 -9.3070 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8399 -9.1513 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7748 -10.1679 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 -11.3442 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 -11.5041 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 -10.4891 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2067 -6.3830 -0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 -4.9335 -0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 -4.1442 -0.0267 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4121 -2.7897 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 -2.2479 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 -0.9071 0.0071 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 1.2984 -0.5721 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 -1.9259 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 0.8686 -0.0156 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 2.0603 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3440 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 3.5615 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1125 -6.9423 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2433 -7.8262 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9369 -6.0728 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 -8.2345 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6997 -10.0456 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 -12.1394 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1512 -12.4238 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4829 -10.6147 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 -6.2224 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7325 -2.9128 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 -0.5235 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -2.3208 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 3.9184 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 3.8483 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 4.0036 -0.4944 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 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 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 34 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 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 37 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 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC04348498 $$$$ ZINC04363649 -OEChem-08230709453D 44 46 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 -1.3386 -0.4987 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -1.8492 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3907 -2.6762 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 -4.0633 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 -4.6076 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 -3.7760 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 -2.3990 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8662 -1.5839 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -4.9503 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 -6.2390 -0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5796 -7.0820 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 -8.4561 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 -9.4104 -0.0693 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9817 -10.6900 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 -11.0297 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1002 -9.4104 -0.0392 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 -12.3926 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0247 -11.7443 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 -12.9370 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 -13.9165 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9721 -13.7121 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1793 -12.5284 -0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 -11.5440 -0.7890 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 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 -2.2512 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9788 -5.6794 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9398 -4.1979 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1936 -1.3428 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 -4.5281 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 -6.7028 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1306 -12.7262 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 -12.3388 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -13.0984 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9072 -13.0959 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6391 -14.8427 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7316 -14.4799 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0999 -12.3741 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3748 -10.6203 -1.3245 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 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 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 36 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 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 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 > ZINC04363649 $$$$ ZINC04389731 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 5.7360 -1.4507 3.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7511 0.0655 3.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1176 0.6212 3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4879 0.3847 4.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6791 0.6974 2.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9757 0.0062 1.8836 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 2.1917 2.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 2.5506 1.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 3.8604 1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7206 4.6798 2.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 4.2974 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 5.6002 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 5.5645 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 4.3029 -0.6973 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 3.4853 0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 2.0862 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 1.3732 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 -0.0076 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -0.6805 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 0.0263 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 1.4071 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 6.7425 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 6.7866 -1.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 8.0158 -2.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 9.1414 -1.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 8.4767 -0.7865 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9235 -1.6781 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5113 -1.9077 3.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -1.8466 3.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1283 1.7014 3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8929 0.1642 3.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3050 0.3938 1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5144 -0.0111 5.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2632 -0.0722 5.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4986 1.4650 5.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3268 2.6411 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2415 2.5132 3.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 6.4876 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9672 1.8981 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9519 -0.5625 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 -1.7604 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 -0.5023 2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 1.9585 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 5.8757 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 8.0825 -2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2778 10.1737 -2.0540 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 7 37 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 15 1 0 0 0 0 11 12 2 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 22 1 0 0 0 0 14 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 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 43 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 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 M END > ZINC04389731 $$$$ ZINC04412574 -OEChem-08230709463D 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 $$$$ ZINC04437094 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 3.3854 -2.8008 -1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 -2.2116 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5427 -0.7490 -0.2715 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8135 -0.0380 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 0.2896 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 -0.0350 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 -0.7145 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 -0.0250 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0321 1.3743 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 2.0634 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 1.3526 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 3.4182 -0.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 2.1158 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4076 1.5163 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 1.9963 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0907 3.0778 0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7229 1.2062 1.0999 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1106 1.2690 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0674 2.2263 1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3848 2.0044 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7518 0.8313 2.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8102 -0.1296 2.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4733 0.0815 1.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3420 -0.6549 2.1244 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3322 -0.0050 1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 -0.0717 1.3193 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 -3.8890 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 -2.4523 -2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -2.4808 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 -2.5600 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 -2.5316 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5149 -0.6667 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 0.8864 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6908 0.9183 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5603 -0.6348 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3377 0.8186 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 -1.7928 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 -0.5583 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 1.8750 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 3.8605 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 3.1384 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7854 3.1415 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1333 2.7495 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7848 0.6695 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1030 -1.0409 2.8245 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 6 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 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 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 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 41 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 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 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 > ZINC04437094 $$$$ ZINC04465310 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 -0.0377 1.3949 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8346 1.8894 1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 1.3450 1.7807 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 0.1705 2.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8807 -0.0045 2.0885 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3603 1.0479 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 1.9309 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 3.1157 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7065 3.4291 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7908 2.5631 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6170 1.3689 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1192 2.9142 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0436 2.1303 -0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3078 4.1034 -0.9734 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5918 4.4845 -1.3842 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7580 5.5793 -2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6161 6.4551 -2.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6723 7.7001 -2.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3567 8.1788 -2.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5554 7.2159 -2.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3252 6.1810 -2.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0877 7.2948 -2.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 8.4743 -2.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 8.5434 -2.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 7.4423 -2.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 6.2677 -1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 6.1882 -1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 7.5140 -1.9323 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -0.7884 3.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 0.3058 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 1.7999 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 1.7265 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 1.5578 2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8785 2.9784 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 3.7896 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8476 4.3513 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4523 0.7013 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5544 4.6954 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7384 5.8414 -2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5595 8.2097 -3.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0371 9.1292 -3.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 9.3316 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 9.4560 -2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4343 5.4128 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8790 5.2722 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 -0.5320 4.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 -1.8047 2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 -0.7220 2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 7 1 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 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 37 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 38 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 21 1 0 0 0 0 17 18 2 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 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 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 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 44 1 0 0 0 0 27 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC04465310 $$$$ ZINC04465387 -OEChem-08230709463D 45 47 0 0 0 0 0 0 0999 V2000 0.0822 -2.8528 2.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 -2.0897 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -2.0468 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -1.3482 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -0.6925 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 -0.7321 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -1.4336 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 0.0920 -1.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 0.0106 -2.4126 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.5928 -3.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 -1.7734 -3.5467 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 0.1795 -4.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -0.3993 -5.9007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 -1.7745 -5.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 -2.2818 -7.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8789 -3.7460 -7.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -4.3718 -5.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 -5.7247 -5.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 -6.4601 -6.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 -5.8489 -8.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 -4.4737 -8.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4132 -3.8613 -9.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8224 -4.5964 -10.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 -5.9496 -10.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 -6.5753 -9.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4117 -1.3025 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 -3.8831 2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7961 -2.3860 3.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 -2.8412 2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 -2.5608 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -1.4691 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 0.9326 -2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 1.2284 -4.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 -2.1545 -7.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 -1.7372 -7.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -3.8111 -4.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 -6.1971 -4.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 -7.5081 -6.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 -2.8137 -9.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 -4.1242 -11.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 -6.5102 -11.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 -7.6247 -9.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0104 -0.4453 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 -1.2101 -2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 -2.2189 -1.4067 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 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 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 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 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 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 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 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC04465387 $$$$ ZINC04467692 -OEChem-08230709463D 45 48 0 1 0 0 0 0 0999 V2000 -0.4514 -2.1798 -2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9793 -2.6587 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 -2.6051 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0595 -1.5172 1.5340 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -1.6366 2.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 -0.9603 4.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 -1.0530 5.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 -1.8759 4.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -2.5204 3.8115 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 -2.4040 2.8298 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -2.0041 6.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0127 -1.8783 5.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 -2.0180 7.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 -2.2840 8.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9427 -2.4063 8.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -2.2617 7.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -2.3426 7.5103 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 -1.1308 7.3379 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1304 -1.4084 7.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -0.3761 6.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 -0.2787 8.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 0.1389 9.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 -0.0777 8.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 0.0739 7.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8062 -0.1353 6.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8750 -0.4840 7.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 -0.6298 8.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4586 -0.4290 9.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0053 -2.2182 -2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -1.7465 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 -3.0919 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 -3.6073 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 -2.2192 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4327 -1.6722 4.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9099 -1.9188 6.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.3970 9.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 -2.6139 9.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 -3.1884 7.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 -0.0082 8.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 0.6373 10.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 0.3504 6.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 -0.0227 5.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8494 -0.6426 7.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5394 -0.9018 9.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 -0.5432 10.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 20 1 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 11 16 2 0 0 0 0 11 12 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 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 16 17 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 18 20 1 0 0 0 0 18 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 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > ZINC04467692 $$$$ ZINC04467835 -OEChem-08230709463D 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 $$$$ ZINC04468755 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 -7.6952 -9.9602 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5271 -9.0081 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7508 -7.6430 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6849 -6.7664 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3811 -7.2589 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1617 -8.6353 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2352 -9.5026 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2315 -6.3219 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9513 -6.8009 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0248 -5.2716 -0.0248 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 -4.1616 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4359 -5.0130 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 -2.7773 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 -2.0586 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2633 -0.7603 0.0095 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 1.2234 -0.6825 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 0.0270 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 1.4140 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 2.0972 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3930 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 3.4570 0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 4.0918 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 2.1084 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 1.3452 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9860 -10.1835 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4100 -10.8828 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5345 -9.5031 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7615 -7.2626 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8608 -5.7009 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 -9.0224 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0664 -10.5693 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5973 -7.8212 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2936 -2.3051 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 -0.2345 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 -1.7624 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3494 -0.4986 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 1.9216 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6676 3.7884 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 5.1739 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 3.7974 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 2.0199 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 0.7117 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 0.7218 -0.9301 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 12 1 0 0 0 0 8 9 2 0 0 0 0 9 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 15 16 1 0 0 0 0 15 35 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 24 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 1 0 0 0 0 23 39 1 0 0 0 0 23 40 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 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC04468755 $$$$ ZINC04469837 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 -3.1157 -7.6905 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 -8.5419 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 -8.0187 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2644 -8.7945 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 -8.2685 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 -6.9503 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -6.1755 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 -6.7091 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 -6.3836 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 -5.1323 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 -4.4311 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -5.0162 -1.4171 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 -3.1368 -1.4781 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -2.4711 -2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 -1.2213 -2.5753 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -0.7436 -3.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 -1.5631 -3.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 -3.0800 -2.6819 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 0.6656 -3.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 1.1610 -4.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 2.4744 -4.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 3.2959 -4.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 2.8080 -3.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 1.4978 -3.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 4.7024 -4.9907 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1360 5.4276 -4.7873 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 5.1344 -5.5734 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9204 -7.3813 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1704 -6.8101 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0615 -8.2305 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 -9.8115 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 -8.8720 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -5.1593 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 -6.1108 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 -6.9681 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 -4.6495 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 -2.6706 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -1.3526 -3.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 0.5194 -4.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7496 2.8605 -5.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 3.4537 -3.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 1.1179 -2.9190 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 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 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 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 25 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 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC04469837 $$$$ ZINC04469906 -OEChem-08230709463D 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 $$$$ ZINC04469911 -OEChem-08230709463D 47 51 0 0 0 0 0 0 0999 V2000 -2.0774 -5.6335 2.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3516 -5.3721 4.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8561 -4.0872 4.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 -2.8882 4.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6832 -1.7027 5.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 -1.7075 5.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3976 -2.9195 6.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9314 -4.1115 5.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4067 -2.6185 7.0856 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 -1.3253 7.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 -0.7421 6.5883 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3626 -0.6115 8.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2717 0.7709 8.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1760 1.4376 9.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1631 0.7174 9.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2481 -0.6506 9.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3558 -1.3229 8.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4442 -2.6703 8.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0952 2.7961 9.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1218 3.5454 8.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2938 2.9602 8.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1410 1.8566 7.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2448 1.3079 6.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5102 1.8598 7.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6622 2.9571 7.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5652 3.5085 8.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7614 4.8819 9.5797 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.4199 1.1462 6.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7651 -0.0934 6.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3669 0.2496 6.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 -6.5629 2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1487 -5.7145 3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8879 -4.8094 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 -6.1962 4.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 -5.2912 4.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 -2.8822 3.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 -0.7728 4.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 -5.0481 5.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5059 1.3240 7.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8607 1.2348 10.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0121 -1.2013 10.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9205 -3.1673 9.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1114 4.5960 9.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1614 1.4325 7.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6427 3.3810 8.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9685 -0.8464 6.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0828 -0.4470 5.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 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 39 1 0 0 0 0 14 15 1 0 0 0 0 14 19 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 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 43 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 44 1 0 0 0 0 23 30 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 28 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 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC04469911 $$$$ ZINC04475390 -OEChem-08230709463D 40 42 0 0 0 0 0 0 0999 V2000 2.3919 0.9876 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 1.8402 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 1.3180 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 2.0953 -1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0027 3.3943 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 3.9281 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 3.1390 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 5.3177 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 5.9538 -0.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4058 5.2408 -0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6048 5.9062 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 5.4229 -0.2658 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8786 6.2129 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6812 7.5533 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9009 7.6480 -0.5089 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2500 5.6482 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3461 6.4849 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 5.9558 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8111 4.5934 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7222 3.7583 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4457 4.2804 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0677 4.0760 -0.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1424 4.9919 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 1.1087 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 1.2960 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0891 -0.0584 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2489 0.3003 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 1.6828 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 3.9985 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9179 3.5453 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8068 5.8065 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 4.2811 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4020 8.3389 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1980 7.5457 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4689 6.6029 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8745 2.6987 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5989 3.6303 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0882 4.4501 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1490 5.7408 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0097 5.4834 -1.7481 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 2 3 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 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 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 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > ZINC04475390 $$$$ ZINC04475647 -OEChem-08230709463D 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 $$$$ ZINC04492166 -OEChem-08230709463D 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 $$$$ ZINC04517428 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 -7.9975 2.7144 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9713 1.6110 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1477 0.2556 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0873 -0.5379 0.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8625 -0.0450 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1861 1.7128 0.0688 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 -0.7143 0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4930 -0.0165 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 1.1994 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 -0.7267 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1683 -2.1239 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -2.7818 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 -2.0657 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -0.6867 -0.0190 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 -0.0218 1.7577 0.0117 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.2205 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5142 -0.3214 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5341 0.3101 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8051 -0.2258 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0665 -1.3987 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0516 -2.0333 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7799 -1.4994 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3186 -1.9271 0.1074 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3152 -1.2226 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2349 2.9743 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5983 3.5897 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9016 2.3774 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6262 -1.6840 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 -2.6871 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0658 -3.8615 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -2.5913 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 -0.1365 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 1.8116 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 1.8211 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 3.3068 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3304 1.2205 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5968 0.2654 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2580 -2.9459 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9906 -1.9936 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0148 -1.1648 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4248 -0.2157 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2660 -1.7501 0.7744 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 18 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 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 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 16 1 0 0 0 0 16 17 1 0 0 0 0 17 34 1 0 0 0 0 17 35 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 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 24 25 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 > ZINC04517428 $$$$ ZINC04594824 -OEChem-08230709463D 43 45 0 1 0 0 0 0 0999 V2000 4.0460 12.8513 2.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0033 11.9134 1.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 10.5834 1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 9.7288 1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 10.1816 0.7327 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7809 11.4768 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 12.3902 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 13.7485 1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1643 14.1735 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 13.2772 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4839 11.9529 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 8.0112 0.9262 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 7.4327 0.2420 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2439 7.7298 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 8.0514 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 5.9307 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 5.3421 0.1089 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0691 5.2415 0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 3.8424 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 3.1588 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 1.7780 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 1.0758 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 1.7533 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9896 3.1344 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 0.9979 -1.5060 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9426 -0.2199 -1.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 1.5941 -2.1577 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6499 13.2446 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 13.6752 2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6865 12.3123 2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 10.1877 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1197 14.4530 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 15.2191 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 13.6382 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 11.2708 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 7.7543 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 7.7030 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 9.1378 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9128 5.7154 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6394 3.7066 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 1.2458 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -0.0041 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 3.6631 -1.2853 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 12 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 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 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 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 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 39 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 42 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC04594824 $$$$