ZINC00038067 -OEChem-08230709453D 37 38 0 0 0 0 0 0 0999 V2000 2.6637 4.9369 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 3.5475 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 2.9035 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 1.6227 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 0.9934 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 1.6478 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6719 2.9226 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.6323 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 -0.2603 -1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 1.6805 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 2.8931 -0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 0.9914 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5029 -0.4024 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7177 -1.0418 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8953 -0.3038 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 1.0831 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6398 1.7306 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3262 1.9996 0.2573 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 -0.9383 0.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0629 -2.3641 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 5.6698 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 5.0650 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 5.0810 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 3.3960 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4527 1.1624 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 4.2015 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0436 4.3097 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8039 2.8990 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 -0.2809 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 -0.0034 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 -0.9773 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7556 -2.1187 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 2.8077 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5877 -2.7764 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4976 -2.6600 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0819 -2.7433 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 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 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 34 1 0 0 0 0 20 21 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > ZINC00038067 $$$$ ZINC00114582 -OEChem-08230709453D 39 41 0 0 0 0 0 0 0999 V2000 3.8178 7.0127 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 7.8462 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4547 7.2219 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 5.8414 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 5.2005 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 5.9582 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 7.3384 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 7.9744 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 9.3317 -0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 9.9668 -1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 8.0763 -0.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 7.3589 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 3.7264 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 3.0298 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 3.7230 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9303 3.0187 2.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9441 1.6298 2.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 0.9318 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0027 1.6221 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0194 0.9664 -0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 1.7062 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 1.6670 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 1.0573 -1.2861 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9697 2.9999 -0.6688 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 3.8733 3.0230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 6.3922 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8754 6.3747 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7105 7.6356 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 5.2584 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 5.4654 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 9.6256 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 9.7116 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 11.0475 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 6.7408 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1499 8.0651 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3158 6.7233 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9507 4.8027 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 1.0913 2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.1474 1.3464 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 13 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 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 24 2 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 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 25 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 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > ZINC00114582 $$$$ ZINC00207207 -OEChem-08230709453D 40 41 0 0 0 0 0 0 0999 V2000 3.0006 -2.7928 5.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 -1.3876 4.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 -1.3446 4.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 -0.3770 6.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 -1.0413 3.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -1.0155 3.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4143 -0.6979 2.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 -0.4052 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 -0.4357 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 -0.7491 2.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 -0.0003 0.0816 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 -0.4649 0.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -0.4211 -1.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 1.6516 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6345 2.3681 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 1.9440 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 2.6484 2.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 3.7853 3.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 4.2136 2.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 3.5066 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 5.6376 3.2122 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4894 4.4813 4.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 -3.5127 4.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -3.0432 6.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -2.8234 5.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1171 -0.3435 4.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 -1.5950 5.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 -2.0645 3.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 -0.4077 6.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 -0.6275 6.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 0.6240 5.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 -1.2438 4.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -0.6780 2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 -0.2113 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2515 -0.7690 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 2.1228 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 1.0611 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 2.3160 2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 3.8399 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 5.1774 3.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 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 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > ZINC00207207 $$$$ ZINC00330700 -OEChem-08230709453D 39 41 0 1 0 0 0 0 0999 V2000 -2.5337 0.4648 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1223 -0.0493 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 0.4897 0.7830 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4966 0.2207 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 -0.0546 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9788 1.1656 -0.0935 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2579 2.3181 0.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 1.9920 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 2.7792 0.7421 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 1.1196 -1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 1.2099 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 2.2484 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7603 1.7631 0.7378 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2115 0.2658 1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 0.2354 1.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9206 -0.6604 2.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2252 -0.3738 2.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5860 0.9309 2.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8755 1.2107 3.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8075 0.1938 3.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4526 -1.1065 3.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1625 -1.3947 2.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7153 -3.0284 2.3134 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 1.5544 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2224 0.0808 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 0.1253 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 0.2902 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1196 -1.1389 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 -0.3386 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -0.8936 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 1.1326 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 1.9860 -2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3363 0.2073 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9846 3.1275 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5115 -1.5072 2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8590 1.7258 2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1563 2.2251 3.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8151 0.4158 3.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1828 -1.8982 3.1764 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 8 1 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 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 31 1 0 0 0 0 10 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 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 M END > ZINC00330700 $$$$ ZINC00353647 -OEChem-08230709453D 40 41 0 0 0 0 0 0 0999 V2000 3.8171 -1.2053 -1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 -0.3980 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8643 0.6556 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9436 -1.3362 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 0.2837 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2559 -0.4695 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 0.1557 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 1.5342 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 2.2873 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 1.6621 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 2.3315 -0.0029 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4303 3.6532 -0.4927 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5633 1.4361 -0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 2.4687 1.6068 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 3.1986 2.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 4.3397 1.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3297 5.0624 2.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5321 4.6433 4.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0951 3.5034 4.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9284 2.7778 3.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 1.6561 4.2268 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 6.4943 2.2481 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 -0.5369 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7864 -1.6984 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 -1.9559 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8199 1.2308 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8335 0.1626 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7298 1.3241 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1532 -2.0868 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9128 -1.8293 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8992 -0.7610 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3107 -1.5465 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 -0.4327 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 3.3643 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2501 2.2506 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 2.0433 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 4.6661 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 5.2076 4.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0652 3.1787 5.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 0.8450 4.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 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 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 22 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 40 1 0 0 0 0 M END > ZINC00353647 $$$$ ZINC00426620 -OEChem-08230709453D 43 45 0 1 0 0 0 0 0999 V2000 -5.5718 -2.9170 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8290 -1.6487 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3213 -0.4653 1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0958 -1.3732 -1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 -1.8391 0.5109 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1371 -2.0356 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8345 -3.0234 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 -3.3758 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 -2.1118 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 -0.8685 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -0.0029 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -0.7839 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 -1.9573 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 1.4798 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 2.0740 0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 2.1684 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 3.5639 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 4.3017 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 5.6818 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 6.2765 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 5.5497 -0.8946 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 4.2342 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 3.3311 -1.5657 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 -0.5658 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 -3.1133 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6418 -2.7813 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2211 -3.7601 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7921 0.4383 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3913 -0.3296 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1312 -0.6615 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7450 -2.2162 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1658 -1.2375 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5666 -0.4696 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8635 -2.7579 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4802 -3.8840 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9819 -4.0907 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 -3.8061 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 1.6964 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 3.8106 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6329 6.2858 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 7.3516 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9121 -0.2609 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 0.2327 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 14 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 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 22 23 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC00426620 $$$$ ZINC00596883 -OEChem-08230709453D 44 47 0 1 0 0 0 0 0999 V2000 1.9520 3.0661 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 2.1455 -0.4769 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0247 2.5576 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 0.7783 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 0.1312 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 -1.1229 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 -1.7305 -2.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 -1.0817 -2.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 0.1712 -1.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6546 -1.9098 -3.6126 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 2.0389 0.9610 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6614 1.4434 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7472 0.1640 1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8068 -0.7774 2.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4522 -1.8154 2.6873 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 -1.6164 2.5357 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0281 -2.6307 3.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -0.3931 1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0965 0.3084 1.6003 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9660 1.5004 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7884 2.0613 0.8477 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3636 3.3546 1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1986 4.3813 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8332 5.2786 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 4.2662 3.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 3.2814 3.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 2.6486 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 4.0520 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 3.1535 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9894 0.6058 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 -1.6281 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 -2.7103 -2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 0.6767 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 -0.6572 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8566 2.0409 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 3.6841 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9737 3.8778 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 4.9717 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1193 6.0240 2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7403 5.7555 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 4.7727 3.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0972 3.7441 2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 3.5762 3.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3295 2.2694 3.2211 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 11 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 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 2 0 0 0 0 14 34 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 22 26 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 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 > ZINC00596883 $$$$ ZINC00670303 -OEChem-08230709453D 40 41 0 0 0 0 0 0 0999 V2000 3.0006 -2.7928 5.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 -1.3876 4.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 -1.3446 4.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 -0.3771 6.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 -1.0414 3.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -1.0155 3.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4143 -0.6979 2.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 -0.4052 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 -0.4357 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 -0.7491 2.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 -0.0003 0.0816 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 -0.4649 0.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -0.4211 -1.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 1.6516 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6345 2.3681 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 1.9440 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 2.6485 2.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8783 3.7857 3.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 4.2136 2.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 3.5066 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 5.7643 3.2706 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4896 4.4823 4.0526 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 -3.5127 4.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -3.0432 6.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9416 -2.8235 5.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1171 -0.3435 4.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 -1.5950 5.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 -2.0645 3.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 -0.4077 6.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 -0.6275 6.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 0.6240 5.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 -1.2438 4.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -0.6780 2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 -0.2114 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2515 -0.7690 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 2.1228 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 1.0612 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4306 2.3161 2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 3.8399 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0831 5.1782 3.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 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 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > ZINC00670303 $$$$ ZINC01180224 -OEChem-08230709453D 37 38 0 0 0 0 0 0 0999 V2000 2.6650 4.9358 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 3.5468 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3295 2.9031 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 1.6223 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 0.9927 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5758 1.6470 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 2.9218 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0019 3.6313 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2589 -0.2611 -1.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1535 1.6808 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1126 2.8934 -0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 0.9921 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5034 -0.4018 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 -1.0407 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8957 -0.3022 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8517 1.0846 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 1.7316 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4572 2.0836 0.2586 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.0916 -0.9362 0.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0642 -2.3621 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 5.6692 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 5.0637 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6639 5.0792 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 3.3957 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 1.1615 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 4.2006 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0445 4.3086 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8044 2.8979 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0551 -0.2819 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0457 -0.0034 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 -0.9770 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7568 -2.1176 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 2.8087 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5886 -2.7740 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4998 -2.6589 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0835 -2.7409 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 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 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 34 1 0 0 0 0 20 21 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > ZINC01180224 $$$$ ZINC01823161 -OEChem-08230709453D 43 45 0 1 0 0 0 0 0999 V2000 1.8987 -3.4183 -2.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 -2.7021 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 -2.8259 0.3430 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2495 -3.8796 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -2.1464 1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 -2.1788 0.4478 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 -0.8619 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8877 -0.2043 -0.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -0.2468 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 1.1007 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 1.6167 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0147 1.0404 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0936 1.8289 -0.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7739 2.9602 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 2.8849 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8144 3.9022 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5661 4.9856 1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 5.0625 1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5157 4.0609 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4251 1.5314 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 -1.1262 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 -0.6871 0.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -2.4199 0.9415 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0499 -2.9160 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1862 -4.6284 1.1625 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8344 -4.4715 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9106 -2.9636 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -3.3301 -3.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 -1.6489 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8473 -3.1569 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 -1.0804 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9893 -2.2887 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 -2.5861 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 1.7529 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 0.1009 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 3.8437 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1050 5.7774 2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4916 5.9154 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5643 4.1310 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5159 1.9478 -2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5673 0.4514 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1829 1.9735 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -4.9954 1.4979 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 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 2 0 0 0 0 9 21 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 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 20 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 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 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 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC01823161 $$$$ ZINC03242936 -OEChem-08230709453D 39 41 0 0 0 0 0 0 0999 V2000 -4.9776 8.1345 -1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3133 6.6897 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0183 5.8925 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3318 4.5431 -0.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2877 3.6968 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 4.1615 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9249 3.3210 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 1.9795 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 1.5062 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 2.3730 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 0.2096 0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 1.4741 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 2.6814 1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 3.7152 1.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6661 4.7239 2.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 4.7007 3.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 3.6751 3.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 2.6512 2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1124 1.5223 1.7606 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 0.7959 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 -0.2417 0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4268 6.0222 3.1451 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9001 8.7024 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3744 8.5839 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 8.1465 -2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9164 6.2403 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8718 6.6777 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4151 6.3419 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 5.9045 -2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 5.1936 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 3.6888 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5386 2.0184 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 0.0472 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 0.0978 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 3.7321 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 5.4925 4.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7897 3.6679 3.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0165 1.2889 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 21 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 M END > ZINC03242936 $$$$ ZINC03283331 -OEChem-08230709453D 36 38 0 0 0 0 0 0 0999 V2000 -0.0767 1.1302 -2.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 1.6187 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 1.0998 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 1.5809 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 0.7815 1.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 1.2428 3.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0892 0.5505 3.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9625 2.4754 3.4856 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 -0.3221 3.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 3.2329 2.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 2.7839 1.7295 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 4.8399 3.4222 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 5.3406 2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 6.7261 2.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 7.0685 3.2687 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 8.3564 3.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 8.8812 4.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 10.2247 4.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 11.1260 3.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 10.6521 2.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6088 9.2971 2.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4516 8.2501 1.9696 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 1.5025 -2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 0.0403 -2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 1.4998 -3.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 1.2464 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 2.7085 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 0.0099 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9854 1.4721 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 -0.1928 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 4.6413 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 5.3394 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1438 8.2089 4.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 10.5993 4.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0281 12.1883 3.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 11.3406 2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 30 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 31 1 0 0 0 0 13 32 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 M END > ZINC03283331 $$$$ ZINC03329505 -OEChem-08230709453D 40 41 0 0 0 0 0 0 0999 V2000 -0.1084 8.0381 -1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 6.6405 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 6.4932 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 6.4425 -1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 5.6042 -1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 5.9996 -1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 5.0532 -1.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5086 3.7049 -1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 3.3056 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 4.2608 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9366 1.9445 -1.2553 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 1.4355 -0.0950 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2327 2.0984 1.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 0.0194 -0.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 2.0445 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 2.9444 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 3.4189 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 3.0012 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5617 2.1055 -2.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 1.6265 -1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 0.5018 -2.7587 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 2.7730 -2.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 8.1792 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 8.7877 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 8.1431 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 5.4975 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6844 7.2427 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0697 6.6342 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 6.5475 -2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 7.1921 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 5.4469 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0645 7.0504 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7855 5.3655 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 3.9547 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3521 1.2994 -1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 3.2743 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 4.1194 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 3.3751 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0244 1.7798 -2.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9995 2.5222 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 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 2 0 0 0 0 12 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 22 40 1 0 0 0 0 M END > ZINC03329505 $$$$ ZINC03858608 -OEChem-08230709453D 36 38 0 0 0 0 0 0 0999 V2000 -1.8026 11.9812 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1326 10.6107 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 9.5962 0.4616 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 8.3107 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3475 8.0345 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 6.7280 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 5.6884 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1745 5.9496 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6274 7.2749 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9582 7.5423 0.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1355 4.8474 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 3.8687 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 3.8540 -1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 4.7524 -2.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 4.4494 -3.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 3.2551 -4.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 2.3575 -3.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 2.6475 -2.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 1.9309 -2.0529 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6968 2.5977 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5896 2.2182 -0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 5.6658 -4.1335 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 12.0066 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 12.7550 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4233 12.1583 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5118 10.4335 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5112 10.5853 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 8.8425 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 6.5240 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 4.6724 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 7.5477 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9811 4.8095 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8734 5.6832 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 3.0244 -5.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5527 1.4299 -4.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5254 1.0617 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 20 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 M END > ZINC03858608 $$$$ ZINC03858609 -OEChem-08230709453D 36 38 0 0 0 0 0 0 0999 V2000 8.2979 9.9065 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0290 8.4039 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6202 8.1763 0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 6.8839 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1405 5.8595 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7306 4.5395 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3909 4.2298 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 5.2540 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 6.5915 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9346 7.5927 0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 4.9310 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 3.8755 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 3.3095 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 3.6355 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 2.9028 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 1.8431 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 1.5165 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 2.2433 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 2.1241 2.1545 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 3.0531 1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 3.1906 2.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 3.3399 -0.9801 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.3724 10.0802 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8953 10.4093 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8176 10.3006 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4315 7.9012 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5093 8.0099 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1936 6.0912 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4660 3.7488 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0778 3.1987 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 7.8286 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 5.5280 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 4.4584 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 1.2707 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 0.6918 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.4556 2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 20 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 M END > ZINC03858609 $$$$ ZINC03863939 -OEChem-08230709453D 36 38 0 0 0 0 0 0 0999 V2000 -5.6327 11.1258 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5415 10.0575 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1427 8.7611 -0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3056 7.6923 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 7.8889 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 6.7846 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6135 5.4877 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9755 5.3026 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8259 6.3981 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1684 6.2083 -0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 6.9856 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 6.2153 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1577 5.2905 -1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 4.9307 -2.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 4.0211 -3.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 3.4618 -3.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0022 3.8132 -3.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 4.7317 -2.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 5.2496 -1.5293 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 6.1235 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 6.7318 0.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 2.3144 -5.1794 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1968 10.9880 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3044 11.0359 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1741 12.1147 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9773 10.1954 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 10.1475 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 8.8906 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9549 4.6341 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 4.3028 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6104 6.1774 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 7.7431 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 5.3638 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3288 3.7423 -3.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 3.3737 -3.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 5.0103 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 20 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 M END > ZINC03863939 $$$$ ZINC03863940 -OEChem-08230709453D 36 38 0 0 0 0 0 0 0999 V2000 -7.1199 4.7356 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7594 4.0435 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9443 2.6265 -0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8260 1.8577 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5846 2.4539 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 1.6581 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5522 0.2616 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7955 -0.3232 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9345 0.4670 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1578 -0.1164 -0.3346 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 2.2844 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 1.7482 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 2.1296 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 3.0796 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3843 3.2013 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 2.3793 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 1.4328 2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8398 1.2962 1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 0.4421 2.3994 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 0.6605 1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3606 0.0644 2.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6394 2.5407 1.9206 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.6097 4.4355 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7403 4.4480 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9788 5.8164 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2696 4.3436 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1390 4.3311 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 3.5306 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 -0.3554 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 -1.3995 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5767 -0.2789 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 3.1700 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 3.7198 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 3.9380 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 0.7979 2.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 -0.2269 3.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 20 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 M END > ZINC03863940 $$$$ ZINC03866678 -OEChem-08230709453D 36 38 0 0 0 0 0 0 0999 V2000 -7.9675 4.2738 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4467 4.4108 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0914 5.7949 -0.2845 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7698 6.0924 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8329 5.0658 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 5.3512 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 6.6850 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 7.7245 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3591 7.4181 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 9.0186 -0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 6.9943 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1498 6.3493 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 5.4715 2.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5429 5.0447 2.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 4.2018 3.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 3.7905 4.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 4.2089 3.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 5.0542 2.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9773 5.6141 2.1123 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 6.3819 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 6.9963 0.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 2.7343 5.6326 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.3153 4.7306 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2385 3.2181 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4321 4.7752 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9821 3.9095 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0989 3.9540 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 4.0374 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7803 4.5496 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 8.2100 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4312 9.3760 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 7.7287 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 5.3690 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 3.8651 3.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 3.8786 4.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 5.4686 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 20 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 M END > ZINC03866678 $$$$ ZINC03866679 -OEChem-08230709453D 36 38 0 0 0 0 0 0 0999 V2000 3.2779 13.7541 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 12.2796 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 12.1615 0.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 10.9099 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7995 9.8154 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 8.5516 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 8.3477 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 9.4530 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 10.7275 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 9.2693 0.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 6.9943 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 6.0926 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3993 4.6510 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 3.8029 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 2.4718 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 1.9810 -1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 2.8156 -2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 4.1606 -1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 5.1975 -2.4932 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9422 6.3522 -1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 7.4251 -2.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 0.3037 -2.1054 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 14.3090 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 14.1597 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3640 13.8442 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3123 11.7247 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 11.8740 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 9.9678 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 7.7078 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 11.5801 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6741 9.1435 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 6.7024 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 4.1852 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 1.8108 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9553 2.4230 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 5.0999 -3.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 20 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 M END > ZINC03866679 $$$$ ZINC03889023 -OEChem-08230709453D 41 43 0 0 0 0 0 0 0999 V2000 2.1642 3.5157 7.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 2.9437 6.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3234 1.4164 6.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 3.4724 7.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2304 3.3638 5.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 4.7081 4.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 5.0996 3.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0245 4.1359 2.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 2.7814 2.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 2.4035 4.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 4.5479 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 5.7504 0.6533 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 5.7546 -0.6316 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 4.5562 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 3.7440 -0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4212 2.3812 -0.0182 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 1.4871 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 1.9055 0.0021 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 -1.1522 1.8998 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 3.1773 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 3.1773 0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 4.0837 -2.7848 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 3.1390 6.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 3.2118 8.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 4.6037 7.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1628 1.0089 6.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 1.1125 7.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 1.0397 6.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6674 4.5604 7.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 3.1685 8.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 3.0649 6.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 5.4526 5.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 6.1492 3.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 2.0309 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 1.3559 4.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7262 0.4365 -0.0224 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 -2.1812 1.5717 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 4.0553 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6713 3.6965 -3.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 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 23 41 1 0 0 0 0 M END > ZINC03889023 $$$$ ZINC03889449 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 -1.8807 -1.4293 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3412 -0.9618 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 -0.6331 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 -0.7671 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -1.2426 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 -1.5716 -2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -1.3755 -1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6513 -1.0488 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 -0.5824 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 -0.4260 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 0.0711 2.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 1.1403 2.6632 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5553 1.8975 1.5116 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 2.5994 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 3.1559 -0.2165 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 2.8650 -0.1421 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7632 2.0948 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3169 1.4397 1.4104 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8345 2.7063 1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 4.1739 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 4.2824 1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 3.7299 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1119 2.2623 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 2.1538 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1582 -0.2732 1.9489 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5912 -1.6825 -2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 -0.8579 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 -0.2716 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 -1.9350 -2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 -1.7375 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7081 -1.1576 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 -0.4518 3.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 2.4725 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 2.1317 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9581 4.7484 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 4.5675 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 3.7078 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9774 5.3279 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5563 3.8072 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 4.3045 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3627 1.6877 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6644 1.8687 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 1.1083 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 2.7284 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4155 -1.0203 2.5063 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 > ZINC03889449 $$$$ ZINC03983279 -OEChem-08230709453D 36 38 0 0 0 0 0 0 0999 V2000 9.5340 2.3083 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0820 2.7804 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2116 1.6471 0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8768 1.8937 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4195 3.1933 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 3.4436 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 2.3719 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 1.0791 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9709 0.8330 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 -0.4446 0.3166 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5496 4.8213 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 5.1411 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 4.2976 -1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 3.0131 -2.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 2.4846 -3.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 3.2346 -4.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 4.5078 -3.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0472 5.0567 -2.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 6.2933 -2.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8089 6.3998 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9424 7.3669 -0.2562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 0.7388 -4.1214 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.6707 1.7452 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7678 1.6706 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1979 3.1728 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9454 3.3435 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8483 3.4181 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 4.0150 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 2.5601 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 0.2540 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6041 -0.8513 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9626 5.5834 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 2.4315 -1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1422 2.8171 -4.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3982 5.0809 -4.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3232 6.9905 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 20 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 M END > ZINC03983279 $$$$ ZINC03993232 -OEChem-08230709453D 40 42 0 0 0 0 0 0 0999 V2000 -0.1054 1.4809 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 1.8834 1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0848 1.4478 2.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 3.4020 1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 1.2130 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 0.3018 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7747 -0.3211 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7051 -0.0389 1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3873 0.8847 2.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 1.5043 2.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2861 1.1688 3.2919 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9659 1.0019 4.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 0.3563 5.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 -0.2369 4.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 -0.7677 5.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -0.7088 6.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 -0.1143 7.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8579 0.4205 6.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0511 1.0487 6.8368 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7460 1.4134 5.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8219 1.9796 5.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 -1.5759 4.4954 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.9166 -0.6498 1.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 0.3990 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 1.9658 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 1.7913 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 1.9327 2.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 1.7345 3.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 0.3659 2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 3.7222 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 3.6805 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0842 3.8853 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 0.0770 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 -1.0292 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8752 2.2117 3.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -0.2817 3.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 -1.1254 7.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9096 -0.0760 8.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3443 1.2037 7.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9416 -1.4820 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 12 20 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 23 40 1 0 0 0 0 M END > ZINC03993232 $$$$ ZINC04137809 -OEChem-08230709453D 38 42 0 0 0 0 0 0 0999 V2000 2.4881 -14.5314 -0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 -13.0073 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 -12.6507 -0.3563 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 -11.3233 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -10.3752 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4757 -9.0326 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 -8.5653 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 -9.5541 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 -10.8982 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 -8.5791 0.6976 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 -6.9734 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -7.2849 0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9754 -5.7209 0.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 -4.5861 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 -3.3259 0.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -2.3090 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9748 -0.9199 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 -0.4219 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 -1.7753 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 -2.6889 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 -4.4628 -0.1575 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 0.6787 -0.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 1.7698 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3643 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -14.9397 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 -14.9369 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 -14.8034 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5415 -12.5990 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 -12.6018 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7123 -10.7049 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 -8.3226 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 -11.6198 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8941 -5.6383 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9471 -0.5727 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 -2.1109 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 2.6920 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 1.8930 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 25 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > ZINC04137809 $$$$ ZINC04342176 -OEChem-08230709453D 38 39 0 0 0 0 0 0 0999 V2000 5.1594 -3.7071 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0105 -2.8100 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1566 -1.7971 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0509 -3.6691 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 -2.0780 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 -2.7924 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 -2.1291 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2775 -0.7325 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4773 -0.0178 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 -0.6944 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 -0.0161 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -0.6224 0.2854 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 -1.7741 1.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 -2.4967 1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1725 -3.6580 2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2593 -4.3392 2.3583 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4855 -3.9500 1.8093 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5303 -1.6727 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5733 -2.8456 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6491 -2.5071 0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4214 -2.0870 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5085 -0.6561 -0.1929 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1306 -3.0951 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1108 -4.2367 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3429 -4.4287 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0506 -1.1580 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1081 -2.3267 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.1851 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2343 -4.3907 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0024 -4.1986 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9449 -3.0300 2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 -3.8721 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3795 -2.6880 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4651 1.0619 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 -0.1433 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 1.0129 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2157 -2.0654 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -3.9841 2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 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 3 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 21 2 0 0 0 0 14 15 1 0 0 0 0 15 38 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > ZINC04342176 $$$$