ZINC00582160 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 5.5955 6.1962 -8.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0528 4.7980 -8.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5497 4.8244 -8.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7889 3.8111 -9.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2887 4.3668 -7.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 4.2692 -7.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 3.8752 -6.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8847 3.5742 -4.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2760 3.6794 -4.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9697 4.0699 -6.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 3.1518 -3.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 3.0659 -3.7553 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 2.8618 -2.5783 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 2.5411 -1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8055 2.0068 -1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1013 1.6897 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6696 1.9110 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 2.4382 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 2.7576 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9426 3.2979 -0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7601 2.9101 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4182 2.0198 1.6898 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0699 3.5657 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4607 4.5921 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6674 5.2046 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5243 4.8105 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1424 3.7809 2.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9096 3.1661 2.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1726 3.6142 3.2109 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1808 2.9695 3.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1812 4.4934 2.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8516 5.2446 1.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8184 6.4928 1.1424 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 1.1663 -0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7834 6.8993 -8.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 6.5080 -9.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5291 6.1774 -9.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8755 3.8283 -7.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1023 5.1362 -8.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7376 5.5274 -7.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7225 3.7923 -9.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3416 4.1229 -10.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1147 2.8150 -9.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 4.5024 -8.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 3.7994 -6.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8084 3.4519 -3.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0465 4.1481 -5.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7653 2.8754 -2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 1.8376 -2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 1.6671 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3843 2.6054 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2467 3.9507 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8011 4.8983 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9624 5.9943 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6039 2.3788 2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1059 4.5730 3.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 0.2004 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 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 49 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 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 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 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 32 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 34 57 1 0 0 0 0 M END > ZINC00582160 $$$$ ZINC00585855 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 2.3959 0.2517 -1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 1.1271 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 2.0757 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 0.2384 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 1.9011 -0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 1.2120 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.0028 -0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1916 1.8697 -0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 1.1615 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 -0.1399 -0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 -0.6993 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1193 -2.0778 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4111 -2.4883 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4708 -1.5704 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1823 -0.2015 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8775 0.2082 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0555 1.7835 0.0101 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8684 -2.0407 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7805 -1.2365 0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1348 -3.3619 0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4557 -3.8094 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4626 -3.0885 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7896 -3.5364 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8495 -2.8194 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1239 -3.2811 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3959 -4.4573 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3952 -5.1780 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0666 -4.7329 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0095 -5.4529 0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7301 -4.9973 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7091 -5.6984 1.3895 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3478 0.8848 -2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 -0.3294 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 -0.4242 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5508 2.6994 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 1.4947 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 2.7089 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 -0.4374 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 -0.3426 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 0.8621 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 2.8396 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3283 -2.8130 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6290 -3.5461 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9819 0.5244 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4107 -4.0025 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2396 -2.1784 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6537 -1.9062 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9362 -2.7279 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4160 -4.8020 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6213 -6.0874 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2088 -6.3655 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5074 -5.4409 2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 17 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 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 30 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 28 1 0 0 0 0 23 24 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 27 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 31 52 1 0 0 0 0 M END > ZINC00585855 $$$$ ZINC00588930 -OEChem-08230709443D 59 62 0 0 0 0 0 0 0999 V2000 -0.1289 20.8939 2.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 20.2289 2.4372 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 18.8742 2.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2857 18.1662 2.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 16.7912 2.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0447 16.1122 2.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 16.8252 2.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 18.2005 2.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 14.6329 2.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 13.9528 2.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 12.5767 2.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9596 11.8726 3.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 12.5429 3.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 13.9185 2.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 10.1158 3.1881 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3598 9.8176 3.7187 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 9.7824 3.9102 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 9.5182 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 7.9884 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 7.4844 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 5.9775 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 5.2726 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 3.9121 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1474 3.1677 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 1.7622 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 -1.2341 1.7451 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2862 3.1071 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0963 3.8450 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 5.3062 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 6.0521 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8907 6.3541 1.1066 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 6.3992 -1.1129 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 7.1155 -1.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 20.5430 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 20.6767 3.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 21.9693 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 18.6929 2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1838 16.2410 2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0871 16.3014 2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0336 18.7538 2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1239 14.5016 2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 12.0486 2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 11.9885 3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1475 14.4405 3.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 9.8709 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 9.8963 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0952 7.6357 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8696 7.6103 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 7.8370 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 7.8624 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2389 5.8193 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 3.3995 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 1.2298 -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 -2.1527 1.1770 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2397 3.6141 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 6.1584 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 7.3191 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 41 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 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 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 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 30 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > ZINC00588930 $$$$ ZINC00593279 -OEChem-08230709443D 57 60 0 1 0 0 0 0 0999 V2000 -2.3535 -2.6546 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 -2.0193 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 -0.6321 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 0.1119 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 -0.5297 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5188 -1.9110 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8552 -2.6075 0.3837 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7027 -3.6864 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6616 -2.1763 1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9664 -2.6751 2.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0417 -4.2141 2.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2432 -4.5123 4.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1865 -3.3699 4.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6936 -2.1384 4.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6081 -2.2370 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0979 -1.5030 -1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8485 -2.7212 -1.0766 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5003 -2.4685 -2.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0786 -1.7797 -3.3205 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8293 -1.6390 -4.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0583 -2.2107 -4.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0818 -2.9724 -2.7882 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 0.0143 0.4128 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 1.1748 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 1.6097 -0.9411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 1.9156 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 1.4189 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 2.1126 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 3.3039 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 3.8044 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 3.1178 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2747 4.0460 0.1338 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4185 5.0948 -0.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1816 3.6079 0.8188 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4023 -3.7332 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 -2.6006 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 1.1908 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 0.0482 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7292 -1.0887 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6637 -2.6014 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9256 -2.3514 2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8890 -4.5827 2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 -4.6590 2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2938 -4.4631 4.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7172 -5.4836 4.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0926 -3.1996 5.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2189 -3.6018 4.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0054 -1.5550 4.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5417 -1.5226 3.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2863 -3.2460 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4749 -1.0774 -5.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8146 -2.2065 -5.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 -0.3726 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 0.4916 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 1.7271 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 4.7349 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 3.5094 -1.4519 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 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 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 50 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M CHG 2 32 1 34 -1 M END > ZINC00593279 $$$$ ZINC00596551 -OEChem-08230709443D 53 57 0 0 0 0 0 0 0999 V2000 9.9059 -5.3299 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2581 -3.9705 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0493 -2.8321 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4380 -1.5936 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0774 -1.5302 0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -2.6750 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9468 -3.8670 0.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0619 -2.3192 0.2353 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9608 -0.9940 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1631 -0.4693 0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 -0.2751 0.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 -0.9524 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 -2.3286 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 -2.9961 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 -2.2935 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1425 -0.9212 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 -0.2455 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 1.1042 -0.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 1.7636 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 1.8731 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8048 2.5544 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 3.0990 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 2.9816 -1.4291 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 2.3370 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 -4.7191 0.5607 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.1886 -0.4450 -0.1287 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5499 -2.9482 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9714 -3.0870 -1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0825 -4.3416 -2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4644 -4.4687 -3.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7449 -3.3417 -4.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6393 -2.0874 -3.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2523 -1.9601 -2.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0044 -5.7299 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8929 -5.2424 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2889 -6.0005 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7855 0.6948 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4309 -2.8791 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1738 -2.8184 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 -0.3759 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 1.4379 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 2.6593 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1111 3.6309 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 2.2583 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1557 -0.5008 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7501 0.4194 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0054 -2.0549 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8750 -3.8251 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8673 -5.2222 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5473 -5.4486 -3.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0469 -3.4412 -5.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8588 -1.2070 -4.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1698 -0.9801 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 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 26 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 37 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 38 1 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 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 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 24 44 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 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 32 2 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > ZINC00596551 $$$$ ZINC00603667 -OEChem-08230709443D 52 56 0 0 0 0 0 0 0999 V2000 -4.1544 -3.9180 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7701 -2.5471 -0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 -2.2346 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6183 -3.2246 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 -2.9045 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 -1.5912 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 -0.6011 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 -0.9170 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9221 0.0881 0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 1.4163 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 2.2803 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7012 1.8249 -2.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 2.6835 -3.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6286 4.0108 -3.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 4.4861 -2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4672 3.6295 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 4.0754 -0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 3.2867 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 1.9344 1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 1.3642 2.1792 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 0.4399 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 2.3055 2.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 3.5217 2.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1467 4.6425 2.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8531 4.5502 3.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 3.3440 4.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 2.2305 4.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 5.6413 4.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5733 -3.9054 -1.6742 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 -3.9768 -1.0587 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7145 -5.0783 -1.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6251 -2.6625 -1.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 -4.3518 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 -4.2406 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5318 -4.5298 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2002 -4.0292 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -4.2459 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 -1.3437 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3878 0.4195 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -0.1445 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 0.7984 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6695 2.3315 -3.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 4.6727 -3.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 5.5176 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 5.5795 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 3.2791 5.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 1.2983 4.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 6.1834 4.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 -4.5575 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 -5.3030 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 -4.4163 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 -3.5615 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 37 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 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 40 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 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 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 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 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 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > ZINC00603667 $$$$ ZINC00622900 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -2.3752 0.0589 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -0.7015 0.0099 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 -0.0167 1.3814 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 2.0888 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 1.4170 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 0.0349 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 -0.6803 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 -2.0400 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 -2.6664 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 -4.1636 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 -4.8565 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 -6.2290 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 -6.9113 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 -6.2168 -1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 -4.8438 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 -8.2535 -0.0579 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 3.5957 0.0104 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1172 3.9481 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 4.1082 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 4.0851 2.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 4.6460 3.2817 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 5.0408 2.4107 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 5.4927 2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 4.7034 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 4.8819 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 4.7072 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 4.1219 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 3.9962 -2.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 3.8965 -3.4977 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 5.1500 -2.3289 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 3.5282 3.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 3.6385 2.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 3.1149 2.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 2.4906 4.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 2.3826 4.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 2.8983 4.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 0.6825 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 0.6920 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 -0.6179 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9087 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 1.9733 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 -0.4875 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0692 -2.3594 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 -2.3684 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 -4.3246 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 -6.7696 2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -6.7480 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3161 -4.3019 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 5.0387 -3.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5028 5.5742 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 4.1293 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 3.1962 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 2.0863 4.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0176 1.8942 5.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 2.8141 4.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 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 48 1 0 0 0 0 16 49 1 0 0 0 0 18 19 1 0 0 0 0 18 28 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 32 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 54 1 0 0 0 0 36 37 1 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 M END > ZINC00622900 $$$$ ZINC00622900 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -2.3749 0.0586 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1651 -0.7017 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.0043 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3812 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 2.0887 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 1.4170 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 0.0349 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -0.6804 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 -2.0401 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 -2.6664 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 -4.1636 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 -4.8565 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 -6.2291 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 -6.9113 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 -6.2168 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2649 -4.8438 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 -8.2536 -0.0581 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 3.5956 0.0104 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1172 3.9479 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 4.1081 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 4.0850 2.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 4.6463 3.2817 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 5.0413 2.4106 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4342 4.7692 4.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1019 4.7037 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 4.8823 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 4.7074 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 4.1217 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 3.9957 -2.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 3.8958 -3.4977 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 5.1503 -2.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 3.5280 3.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9618 3.6382 2.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 3.1146 2.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 2.4902 4.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 2.3823 4.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1872 2.8981 4.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 0.6822 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 0.6917 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2293 -0.6183 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 1.9085 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 1.9733 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3505 -0.4875 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 -2.3594 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 -2.3684 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 -4.3247 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 -6.7697 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 -6.7480 -2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 -4.3019 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 5.0388 -3.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 5.5747 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 4.1291 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 3.1958 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0831 2.0859 4.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 1.8939 5.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 2.8139 4.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 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 48 1 0 0 0 0 16 49 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 32 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 54 1 0 0 0 0 36 37 1 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 M END > ZINC00622900 $$$$ ZINC00622902 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 5.4670 -0.0935 1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9075 0.4012 2.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 1.0765 2.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 1.2588 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 1.9459 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 2.4570 2.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9302 2.2742 3.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 1.5864 3.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 1.4097 4.9038 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0426 1.9603 6.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8359 1.6678 7.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5949 0.5101 8.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 0.2384 9.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2913 1.1313 9.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5281 2.2930 8.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 2.5600 7.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0025 0.8690 10.6924 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2777 2.1436 -0.1244 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9186 1.7400 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 3.6124 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 4.6197 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3054 5.7537 -0.7862 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 5.4950 -0.5794 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7967 6.1686 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 4.1776 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 3.4613 -0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 2.1170 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 1.4434 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 0.0129 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 -1.1220 -0.2537 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 1.3905 -0.1484 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 4.4446 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 5.3822 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6701 5.2116 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1715 4.1180 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3105 3.1868 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 3.3449 -1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4024 -0.6108 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -0.7866 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6585 0.7394 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5926 0.8644 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 2.9968 2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 2.6709 4.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 3.0389 5.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0521 1.5134 6.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8385 -0.1842 7.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 -0.6680 9.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2817 2.9900 9.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9851 3.4659 7.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 0.4218 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 1.8458 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9160 6.2390 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3468 5.9357 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2390 3.9909 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7073 2.3347 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 2.6176 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 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 48 1 0 0 0 0 16 49 1 0 0 0 0 18 19 1 0 0 0 0 18 28 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 32 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 54 1 0 0 0 0 36 37 1 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 M END > ZINC00622902 $$$$ ZINC00622902 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 5.4662 -0.0924 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9057 0.4023 2.6385 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 1.0774 2.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 1.2595 1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 1.9464 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 2.4575 2.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 2.2749 3.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1263 1.5873 3.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 1.4108 4.9073 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0377 1.9614 6.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 1.6691 7.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5886 0.5114 8.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3181 0.2399 9.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2837 1.1330 9.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5209 2.2947 8.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 2.5615 7.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9940 0.8709 10.6978 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 2.1439 -0.1230 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9195 1.7403 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 3.6126 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 4.6200 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3054 5.7537 -0.7861 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 5.4950 -0.5793 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 6.6452 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 4.1776 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 3.4613 -0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2293 2.1169 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 1.4434 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 0.0129 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 -1.1220 -0.2533 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3936 1.3902 -0.1499 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 4.4451 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3062 5.3829 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 5.2125 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1721 4.1189 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3117 3.1876 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 3.3455 -1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4016 -0.6096 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7664 -0.7857 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6582 0.7404 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 0.8651 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 2.9971 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 2.6716 4.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 3.0399 5.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 1.5143 6.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8326 -0.1830 7.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1321 -0.6664 9.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 2.9919 9.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9791 3.4674 7.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 0.4215 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 1.8454 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9152 6.2397 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3462 5.9368 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2397 3.9920 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7091 2.3355 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 2.6180 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 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 48 1 0 0 0 0 16 49 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 32 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 54 1 0 0 0 0 36 37 1 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 M END > ZINC00622902 $$$$ ZINC00622929 -OEChem-08230709443D 62 66 0 1 0 0 0 0 0999 V2000 4.1389 -3.6723 6.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7177 -2.3648 5.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 -1.5156 5.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 -2.6561 4.4774 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 -1.7236 4.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 -0.5050 4.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 0.4439 4.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3933 0.1781 3.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 -1.0483 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 -1.9911 2.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5606 1.1968 2.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 1.4377 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 2.4480 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0432 2.8295 2.4503 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6749 3.5517 2.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2644 2.0344 3.3055 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 2.9210 0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 2.1910 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 1.1755 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3464 0.7600 -0.0120 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3931 -0.3219 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 1.1824 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 2.5181 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6883 2.9094 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6963 1.9651 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3959 0.6241 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 0.2345 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3855 -0.3067 -0.5546 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7129 0.1666 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6682 -0.9989 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -2.2808 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0713 -3.3506 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4212 -3.1387 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8962 -1.8576 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0195 -0.7855 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4828 0.4676 -1.2091 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 0.4685 -2.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9771 -0.0924 -3.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 2.4974 -2.2157 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 -4.2210 5.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6504 -3.4502 7.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2553 -4.2774 6.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0456 -1.8162 6.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6578 -0.5841 4.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4695 -1.2934 6.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6300 -2.0642 4.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6499 -0.2995 5.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 1.3920 4.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0865 -1.2587 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 -2.9400 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5935 3.2572 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 3.9537 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7171 2.2709 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 -0.8091 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7516 0.6733 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 0.8641 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1426 -2.4470 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7010 -4.3524 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1048 -3.9749 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9507 -1.6923 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 1.9903 -3.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 3.2211 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 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 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 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 49 1 0 0 0 0 10 50 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 39 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 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 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 37 38 3 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 M END > ZINC00622929 $$$$ ZINC00622929 -OEChem-08230709443D 62 66 0 1 0 0 0 0 0999 V2000 4.1354 -3.6754 6.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7149 -2.3677 5.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 -1.5190 5.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 -2.6586 4.4776 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -1.7256 4.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 -0.5070 4.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 0.4423 4.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 0.1769 3.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 -1.0494 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -1.9927 2.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 1.1961 2.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 1.4373 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 2.4489 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 2.8309 2.4502 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2444 2.0942 4.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 2.0353 3.3054 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3001 2.9221 0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 2.1920 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2085 1.1752 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 0.7595 -0.0120 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3942 -0.3224 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 1.1812 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 2.5168 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6888 2.9075 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6963 1.9628 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 0.6219 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 0.2329 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 -0.3093 -0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7121 0.1634 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6669 -1.0025 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1943 -2.2842 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0689 -3.3544 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4190 -3.1431 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8946 -1.8622 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0183 -0.7897 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4822 0.4632 -1.2079 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0811 0.4679 -2.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9799 -0.0933 -3.3997 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 2.4993 -2.2157 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8074 -4.2244 5.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 -3.4537 7.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 -4.2802 6.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -1.8188 6.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6559 -0.5873 4.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4671 -1.2971 6.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 -2.0679 4.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6481 -0.3019 5.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.3904 4.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0882 -1.2595 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 -2.9416 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 3.2563 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9225 3.9518 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7173 2.2682 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 -0.8106 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7512 0.6702 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9952 0.8607 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 -2.4500 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6982 -4.3561 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1022 -3.9796 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9492 -1.6974 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 1.9919 -3.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 3.2239 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 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 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 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 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 20 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 16 1 0 0 0 0 15 16 1 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 37 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 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 37 38 3 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 M END > ZINC00622929 $$$$ ZINC00623021 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -3.7879 3.8460 -5.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6271 4.8349 -4.6372 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1699 6.1146 -4.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9360 7.1241 -4.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4742 8.4237 -4.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2374 8.7230 -4.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 7.7084 -5.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 6.4097 -5.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 10.1205 -4.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4048 10.5165 -4.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 11.8805 -4.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 12.3247 -4.7164 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 13.2814 -4.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4741 11.2080 -4.7664 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 12.5815 -4.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9519 11.8986 -4.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 10.5506 -4.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 9.6703 -4.3262 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1668 8.8673 -5.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 9.0857 -2.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 9.9217 -1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 9.3886 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1165 8.0184 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1098 7.1777 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 7.7153 -2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 5.8297 -1.3152 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 5.3471 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8402 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7832 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 -1.2190 1.7506 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 3.1328 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 9.9357 -4.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 9.4479 -4.7851 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 12.6141 -4.7551 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2700 2.8707 -5.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6218 4.0972 -6.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8317 3.8156 -4.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8944 6.8916 -3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0703 9.2086 -3.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 7.9382 -5.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3437 5.6223 -5.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 10.9930 -1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 10.0436 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 7.6023 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 7.0628 -3.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 5.6958 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 5.7200 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 3.7181 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.2560 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 1.1980 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 3.6600 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9568 12.1509 -4.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 13.5829 -4.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 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 42 1 0 0 0 0 8 43 1 0 0 0 0 9 14 2 0 0 0 0 9 10 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 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 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 34 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 35 3 0 0 0 0 36 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC00623021 $$$$ ZINC00623021 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -3.7882 3.8459 -5.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6273 4.8350 -4.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 6.1147 -4.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9361 7.1243 -4.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4743 8.4239 -4.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2375 8.7230 -4.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 7.7083 -5.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 6.4096 -5.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7381 10.1205 -4.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4048 10.5165 -4.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 11.8805 -4.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 12.3246 -4.7179 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4671 11.2323 -4.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 11.2080 -4.7673 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 12.5814 -4.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 11.8983 -4.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 10.5504 -4.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 9.6703 -4.3258 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1669 8.8672 -5.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 9.0860 -2.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 9.9222 -1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 9.3894 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 8.0192 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 7.1783 -1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 7.7156 -2.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 5.8303 -1.3141 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 5.3480 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 3.8411 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 3.1663 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 1.7841 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0767 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 1.7515 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 3.1337 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3228 9.9352 -4.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 9.4472 -4.7832 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 12.6135 -4.7562 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 2.8707 -5.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6221 4.0969 -6.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8319 3.8156 -4.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 6.8919 -3.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0703 9.2089 -3.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 7.9380 -5.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 5.6221 -5.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 10.9935 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 10.0445 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 7.6033 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 7.0630 -3.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 5.6968 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 5.7210 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 3.7189 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.2568 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0032 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 1.1989 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 3.6609 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 12.1502 -4.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 13.5823 -4.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 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 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 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 34 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 35 3 0 0 0 0 36 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC00623021 $$$$ ZINC00623025 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -1.3941 -1.1382 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6779 -0.7917 0.7291 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 -0.0217 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 0.3510 1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 1.1325 1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 1.5482 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9464 1.1722 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 0.3906 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9045 2.3889 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 3.4928 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2936 3.9906 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9412 3.2217 0.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8861 3.3422 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0555 2.2230 0.7275 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 5.0706 -1.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9871 5.4960 -2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7193 5.0882 -2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0094 4.1076 -1.6670 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5439 3.3268 -2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 4.8257 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 5.8097 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 6.4736 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 6.1480 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 5.1578 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 4.4965 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6563 4.8360 -0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 5.5579 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9914 5.0684 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7327 5.6694 -0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0086 5.2179 -1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5464 4.1707 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8071 3.5732 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5297 4.0222 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0246 5.6062 -3.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 6.0172 -4.6112 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5459 6.3953 -3.2101 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7338 -0.2299 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7394 -1.6961 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 -1.7530 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 0.0322 2.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 1.4223 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 1.4923 -1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 0.0986 -1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 6.0628 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 7.2446 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 6.6639 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 3.7254 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 5.3993 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5293 6.6211 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 6.4898 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5864 5.6850 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5443 3.8197 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2274 2.7553 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9521 3.5553 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4541 6.7063 -3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0325 6.7196 -3.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 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 42 1 0 0 0 0 8 43 1 0 0 0 0 9 14 2 0 0 0 0 9 10 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 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 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 34 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 35 3 0 0 0 0 36 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC00623025 $$$$ ZINC00623025 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -1.4107 -1.1153 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 -0.7683 0.7582 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4215 -0.0024 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 0.3706 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 1.1479 1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6872 1.5592 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 1.1829 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 0.4055 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 2.3954 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0283 3.4968 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2992 3.9797 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9502 3.2042 0.2722 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2702 1.4904 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0609 2.2124 0.7146 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7422 5.0568 -1.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9865 5.4867 -2.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7109 5.0937 -2.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 4.1127 -1.6606 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5369 3.3320 -2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 4.8363 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 5.8213 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3735 6.4902 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 6.1687 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3399 5.1776 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 4.5112 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 4.8598 -0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5906 5.5868 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9857 5.1013 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 5.7023 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0061 5.2544 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5453 4.2108 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8051 3.6133 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 4.0587 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 5.6187 -3.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 6.0352 -4.5874 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 6.3784 -3.2298 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 -0.2070 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 -1.6770 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 -1.7265 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 0.0552 2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8764 1.4379 2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 1.4996 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 0.1133 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 6.0712 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6682 7.2619 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7109 6.6886 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3330 3.7394 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 5.4301 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 6.6492 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3079 6.5199 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5846 5.7215 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5450 3.8626 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2264 2.7982 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9470 3.5918 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4573 6.6787 -3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0236 6.7079 -3.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 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 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 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 34 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 35 3 0 0 0 0 36 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC00623025 $$$$ ZINC00624137 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 -3.1926 3.1197 5.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6567 2.8302 3.9214 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3797 3.2439 2.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5756 3.9188 3.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3122 4.3336 1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8556 4.0819 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6605 3.4142 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 2.9956 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 2.3387 1.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 2.1136 0.0199 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 1.1707 2.0862 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4123 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3967 0.0290 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.6790 -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 3.9119 -0.8181 -0.0393 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.6155 5.0623 2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7123 4.0931 2.2046 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0245 4.5344 2.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2906 5.8915 2.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5898 6.3248 2.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6239 5.4086 2.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3619 4.0565 2.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0657 3.6168 2.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2793 5.9653 2.9906 S 0 0 0 0 0 0 0 0 0 0 0 0 -13.3239 7.3099 2.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1263 4.9529 2.4643 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5547 6.0114 4.6229 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 2.7364 5.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2988 4.1983 5.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1685 2.6453 5.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9345 4.1167 4.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4337 4.4079 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3062 3.2184 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 3.0705 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0859 1.5169 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 3.1661 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 1.9655 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -1.7589 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5566 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5748 5.6257 3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7827 5.7471 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5272 3.1449 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4829 6.6073 2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7979 7.3800 2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1719 3.3436 2.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8617 2.5607 2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1781 6.6567 4.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0927 5.3931 5.2104 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 18 1 0 0 0 0 6 7 2 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 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 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 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 40 1 0 0 0 0 16 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 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 26 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > ZINC00624137 $$$$ ZINC00624139 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 2.2216 5.3021 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3212 3.8766 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 3.1762 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0572 3.8465 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 3.1330 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.7507 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 1.1779 1.7849 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 1.1226 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 -0.3054 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7128 -0.8606 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 -0.0024 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0815 -0.5115 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2837 -1.8792 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2012 -2.7381 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9145 -2.2291 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5541 -3.3074 -0.0422 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 3.8636 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 4.1074 -1.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2026 4.7744 -1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9862 5.2023 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1731 5.8658 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5869 6.0950 -2.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8119 5.6658 -3.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6213 5.0064 -2.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1050 6.9365 -2.3497 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.3757 7.7159 -1.1928 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0001 7.5085 -3.6463 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2937 5.7867 -2.4345 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 5.6336 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6919 5.6239 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 5.7363 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 4.9263 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 1.1969 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 1.7935 -0.6543 0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 -0.6441 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 1.0661 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9278 0.1594 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2880 -2.2764 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3593 -3.8064 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3036 3.2588 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4407 4.8155 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 3.8055 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6657 5.0196 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7808 6.2023 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1378 5.8468 -4.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0163 4.6717 -3.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0709 4.8494 -2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2128 6.0504 -2.5975 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 18 1 0 0 0 0 6 7 2 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 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 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 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 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 26 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > ZINC00624139 $$$$ ZINC00624146 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 -0.5268 6.4328 4.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 5.5213 3.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 6.2953 2.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6838 5.6320 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 4.2670 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 3.5929 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 4.2791 -1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 5.6424 -1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5719 6.3232 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 7.6638 0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 8.5180 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0413 9.9573 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 10.6151 1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 11.9337 1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 12.5979 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4332 11.9418 -1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 10.6214 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 6.5772 -2.8041 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 2.1077 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3925 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1904 -0.7165 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 -2.0973 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7708 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -2.0647 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.6838 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0635 -4.5326 -0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -4.9527 -0.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3087 -4.9188 -0.5872 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 -5.0306 1.5573 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 5.8424 5.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 6.9023 4.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 7.2032 4.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 5.0518 3.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0812 4.7510 3.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 3.7291 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 3.7496 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 8.3263 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 8.3203 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 10.0975 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 12.4462 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0983 13.6292 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 12.4607 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 10.1089 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 1.8415 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8591 1.8318 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 1.8889 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 -0.1912 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0948 -2.6518 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -2.5937 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 -0.1329 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 -5.8760 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5051 -4.4770 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 4 9 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 19 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 18 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 11 38 1 0 0 0 0 11 39 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 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 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 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 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 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > ZINC00624146 $$$$ ZINC00646935 -OEChem-08230709443D 60 64 0 1 0 0 0 0 0999 V2000 3.4444 2.5838 3.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 2.2416 4.7944 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.5539 4.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8922 3.1765 3.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 3.4944 2.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 3.1989 3.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2297 2.5716 4.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 2.2499 5.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 1.6393 6.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 2.4861 7.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 2.2763 5.7109 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5787 2.6358 5.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 4.1706 1.5139 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2896 4.3184 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 3.3179 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 2.1143 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 1.7335 -0.5889 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 2.6902 -0.3348 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3560 2.6619 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 3.6548 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4454 4.7805 0.9398 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6259 5.7184 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 5.5030 1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 6.5787 2.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 7.4321 2.7168 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1454 6.9643 1.7061 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3901 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 2.1037 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 1.4314 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 0.0370 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -0.6766 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 -0.6869 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 -2.0806 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9259 -2.7489 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1127 -2.0384 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 -0.6552 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8956 0.0238 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 2.0708 2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 3.6612 3.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 2.2805 4.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 3.4131 2.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 3.4528 3.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4004 3.1089 7.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 3.1217 7.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 1.8736 8.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3168 2.3449 6.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6251 3.7135 5.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7904 2.1231 4.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 7.1492 1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 7.6598 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 3.1836 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 1.9841 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 -1.7564 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 -2.6363 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -3.8287 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0552 -2.5655 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0266 -0.1056 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8844 1.1037 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 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 43 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 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 2 0 0 0 0 36 58 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > ZINC00646935 $$$$ ZINC00646935 -OEChem-08230709443D 60 64 0 1 0 0 0 0 0999 V2000 3.4556 2.5920 3.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 2.2463 4.7784 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 2.5564 4.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 3.1803 3.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 3.4961 2.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 3.1971 3.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2158 2.5685 4.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 2.2490 5.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 1.6371 6.4526 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5461 2.4827 7.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 2.2699 5.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 2.6273 5.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 4.1737 1.5088 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2896 4.3242 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 3.3203 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 2.1182 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 1.7249 -0.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4217 2.6759 -0.3118 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5371 0.8915 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8813 3.6459 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4516 4.7692 0.9578 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6338 5.7127 1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3251 5.5087 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 6.5915 2.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 7.4506 2.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 6.9544 1.7207 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 1.3967 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 2.1128 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 1.4431 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 0.0487 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2119 -0.6674 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 0.0026 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7043 -0.6724 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -2.0661 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9378 -2.7318 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1231 -2.0188 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1045 -0.6357 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 0.0408 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2888 2.0800 2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 3.6696 3.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4188 2.2901 4.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 3.4196 2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 3.4494 3.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 3.1076 7.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3259 3.1163 7.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 1.8693 8.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2994 2.3338 6.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 3.7051 5.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7770 2.1155 4.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0964 7.1312 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 7.6551 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 3.1927 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 1.9977 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 -1.7471 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 -0.5519 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 -2.6237 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -3.8116 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 -2.5440 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 -0.0841 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8883 1.1206 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 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 43 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 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 2 0 0 0 0 16 27 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 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 24 25 3 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 2 0 0 0 0 36 58 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > ZINC00646935 $$$$ ZINC00646936 -OEChem-08230709443D 60 64 0 1 0 0 0 0 0999 V2000 4.3264 -2.3739 -1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 -3.4125 -0.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7316 -3.7408 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7463 -3.0768 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -3.4098 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 -4.4018 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -5.0745 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 -4.7424 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3449 -5.3961 1.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7122 -4.8426 2.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 -6.0539 1.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 -6.3421 1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 -2.6849 -1.6672 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1980 -1.8935 -2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 -2.0878 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 -0.9957 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6686 -0.8446 0.7858 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5561 -1.8412 0.3511 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4956 -1.9708 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9189 -2.5938 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 -3.6658 -1.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 -4.0727 -2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -3.6558 -2.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 -4.1544 -3.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1515 -4.5499 -4.6462 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 -4.9616 -3.2044 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 -0.1523 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 0.2438 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 1.0270 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 1.4242 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 1.0284 1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 0.2448 1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1538 2.2674 0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 2.6706 2.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6932 3.4504 2.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4122 3.8411 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 3.4491 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 2.6645 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 -2.6636 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8335 -1.4539 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4034 -2.2120 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 -2.2983 -1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -4.6562 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0893 -3.8298 2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 -4.8171 3.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4880 -5.4586 2.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 -7.1404 2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 -5.4483 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0966 -6.6576 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1054 -5.2788 -3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 -5.2726 -3.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 -0.0672 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 1.3335 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 1.3365 2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4684 -0.0617 2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 2.3696 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0141 3.7597 3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2933 4.4549 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5717 3.7574 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 2.3590 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 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 43 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 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 2 0 0 0 0 36 58 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > ZINC00646936 $$$$ ZINC00646936 -OEChem-08230709443D 60 64 0 1 0 0 0 0 0999 V2000 4.3297 -2.3977 -1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 -3.4376 -0.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 -3.7617 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 -3.0923 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 -3.4210 -0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -4.4140 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 -5.0920 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 -4.7642 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3293 -5.4232 1.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6948 -4.8742 2.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -6.0723 1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7193 -6.3559 1.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 -2.6903 -1.6607 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1905 -1.8991 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -2.0920 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 -1.0026 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -0.8328 0.7718 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5664 -1.8216 0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 -0.1211 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9254 -2.5816 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3744 -3.6504 -1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 -4.0625 -2.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3608 -3.6619 -2.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 -4.1683 -3.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1231 -4.5699 -4.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 -4.9431 -3.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 -0.1639 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 0.2324 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 1.0112 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 1.4037 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 1.0077 1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 0.2285 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 2.2422 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 2.6407 2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7065 3.4161 2.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4302 3.8070 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 3.4197 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8999 2.6395 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9665 -2.6836 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8392 -1.4767 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 -2.2395 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -2.3131 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9865 -4.6650 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0759 -3.8624 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 -4.8472 3.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 -5.4941 2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 -7.1555 2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2431 -5.4610 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 -6.6675 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1095 -5.2486 -3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -5.2599 -3.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 -0.0750 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 1.3179 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 1.3122 2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 -0.0781 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0077 2.3396 2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0255 3.7218 3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 4.4174 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 3.7281 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5861 2.3376 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 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 43 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 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 2 0 0 0 0 16 27 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 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 24 25 3 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 2 0 0 0 0 36 58 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > ZINC00646936 $$$$ ZINC00649898 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -2.2986 -0.3677 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 1.0583 0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 1.7517 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 1.1750 1.7823 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 3.1661 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 3.8518 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2363 3.1496 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 3.8817 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5234 3.5615 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7238 4.2421 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9339 5.2481 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 5.5739 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7433 4.8961 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 1.0424 -0.0151 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3044 -0.0320 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2677 1.4165 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 1.0620 -2.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 1.6192 -3.3076 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 2.3503 -2.4645 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6265 2.8792 -2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 2.2132 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8668 2.7269 -0.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 2.2170 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 1.4288 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9046 0.9424 2.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 0.5565 3.4997 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 2.5165 2.2644 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9227 0.1888 -3.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 1.0018 -3.3954 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 0.3651 -3.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 -1.0132 -4.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 -1.6587 -4.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 -0.9310 -4.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 0.4434 -4.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4466 1.0929 -4.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7667 -0.6924 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7582 -0.7020 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 -0.7964 0.0134 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 2.0965 3.7114 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 4.9318 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3586 2.7796 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4989 3.9921 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8732 5.7809 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 6.3599 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9725 5.1510 1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 3.0801 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7597 2.1645 3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 -0.3437 -3.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -0.5303 -2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5779 -1.5815 -3.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 -2.7321 -4.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4374 -1.4370 -5.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 1.0096 -4.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 2.1664 -4.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 47 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 29 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 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 26 27 3 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC00649898 $$$$ ZINC00649898 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -2.3033 -0.3556 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 1.0706 0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 1.7617 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 1.0835 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 1.7877 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1664 3.1715 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 3.8595 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 3.1596 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 3.8942 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5207 3.5766 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7198 4.2595 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9277 5.2652 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9385 5.5885 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7376 4.9084 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 1.0452 -0.0155 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3003 -0.0288 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2661 1.4187 -1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 1.0655 -2.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 1.6192 -3.3076 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 2.3502 -2.4645 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0665 1.5347 -4.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 2.2132 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8668 2.7269 -0.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 2.2153 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 1.4292 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9029 0.9427 2.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 0.5568 3.4989 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0737 2.5127 2.2645 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 0.1949 -3.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 1.0103 -3.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 0.3760 -3.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3122 -1.0022 -4.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 -1.6452 -4.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5668 -0.9150 -4.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5717 0.4593 -4.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 1.1063 -4.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 -0.6807 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 -0.6916 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3063 -0.7824 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 0.0035 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 3.7150 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 4.9395 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 2.7949 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4955 4.0115 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8660 5.7999 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1063 6.3743 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9662 5.1613 1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8636 3.0748 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7605 2.1607 3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2452 -0.3377 -3.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -0.5242 -2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 -1.5724 -3.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 -2.7185 -4.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 -1.4191 -5.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 1.0274 -4.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 2.1797 -4.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 47 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 1 0 0 0 0 17 18 2 0 0 0 0 18 29 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 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 24 28 1 0 0 0 0 25 26 1 0 0 0 0 26 27 3 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC00649898 $$$$ ZINC00649900 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -2.8046 8.5228 1.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9098 7.7625 2.8753 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 6.4106 2.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 5.8267 1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6157 4.4513 1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7102 3.6498 2.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8717 4.2182 3.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 5.6036 3.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1131 6.2197 5.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 7.2462 5.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 7.8193 6.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 7.3693 7.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2765 6.3469 7.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 5.7703 6.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 3.8212 0.0391 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3732 4.5992 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 2.9171 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9185 3.2491 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5894 2.1357 -0.7486 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7155 1.0551 -0.5513 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9522 0.0860 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 1.5538 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 0.9076 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 1.6360 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 2.9871 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0863 3.6515 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 4.1786 0.0274 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 -5.4741 4.6451 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3327 5.1035 -2.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7875 6.3538 -2.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3634 7.1215 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8194 8.3945 -1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7134 8.8990 -2.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1450 8.1337 -3.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6819 6.8624 -3.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 8.3159 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 8.2472 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 9.5854 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 6.4472 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6577 2.5756 2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9455 3.5896 4.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4806 7.5955 4.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7807 8.6176 7.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 7.8181 8.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0567 5.9994 7.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7777 4.9726 5.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 1.4622 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5293 4.6401 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9287 5.3102 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4508 6.7260 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2631 8.9945 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0748 9.8926 -3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0627 8.5302 -4.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2377 6.2651 -4.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 47 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 29 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 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 26 27 3 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC00649900 $$$$ ZINC00649900 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -2.8053 8.5216 1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 7.7604 2.8795 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 6.4086 2.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6772 5.8256 1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6157 4.4503 1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7098 3.6480 2.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 4.2155 3.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9395 5.6008 3.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 6.2159 5.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2647 7.2423 5.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 7.8145 6.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4345 7.3637 7.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2751 6.3415 7.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1192 5.7658 6.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 3.8212 0.0404 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3739 4.5997 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6075 2.9171 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 3.2491 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5891 2.1357 -0.7497 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7151 1.0551 -0.5531 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5583 2.0684 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 1.5538 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3437 0.9076 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 1.6365 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1825 2.9876 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 3.6524 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 4.1799 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 0.9667 0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4748 4.6451 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3338 5.1044 -2.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7889 6.3548 -2.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3647 7.1217 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8210 8.3949 -1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7154 8.9003 -2.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 8.1358 -3.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6838 6.8644 -3.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 8.3152 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6154 8.2463 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 9.5840 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5987 6.4467 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 2.5739 2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9444 3.5863 4.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 7.5922 4.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 8.6127 7.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 7.8118 8.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0551 5.9934 7.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7766 4.9682 5.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -0.0032 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8226 1.4634 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5299 4.6397 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9293 5.3098 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4517 6.7255 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2645 8.9942 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0771 9.8940 -3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0652 8.5330 -4.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2397 6.2677 -4.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 47 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 1 0 0 0 0 17 18 2 0 0 0 0 18 29 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 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 24 28 1 0 0 0 0 25 26 1 0 0 0 0 26 27 3 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC00649900 $$$$ ZINC00662870 -OEChem-08230709443D 51 53 0 0 0 0 0 0 0999 V2000 -4.4116 -3.4299 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2511 -2.4685 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 -2.7200 -1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 -1.8440 -1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 -0.7015 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -0.4566 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2909 -1.3380 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0193 0.2414 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9874 0.0229 -1.4674 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 1.0997 2.1744 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 1.6293 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 2.4477 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3186 3.8266 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 4.3703 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9332 3.5467 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.7063 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 5.9061 0.4776 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7386 4.1805 0.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8604 5.0159 0.3443 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0534 4.5094 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2335 5.3882 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5197 4.8464 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6216 5.6723 0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4605 7.0391 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1910 7.5894 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0716 6.7701 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8252 7.3076 0.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0406 8.9321 0.7508 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2341 9.7144 0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3599 4.9355 0.2528 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.2536 -4.1872 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3330 -2.8865 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4877 -3.9113 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 -3.6043 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -2.0415 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 0.4232 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1528 -1.1473 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 1.5606 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 0.5634 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 2.0245 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 5.4354 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 3.9662 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8534 3.2238 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1813 3.4441 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6506 3.7814 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3284 7.6789 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4731 7.3662 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8314 9.3866 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8088 9.5880 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9727 10.7654 0.9477 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 37 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 11 1 0 0 0 0 10 39 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 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 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 42 1 0 0 0 0 16 43 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 44 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 45 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 46 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC00662870 $$$$ ZINC00664604 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -3.7336 -2.9046 -1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -2.5876 -2.8063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 -1.7898 -2.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5452 -1.3226 -1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -0.5113 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2835 -0.1596 -2.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 -0.6269 -3.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -1.4404 -3.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6107 -1.8961 -5.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 -1.4971 -6.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 -2.0932 -7.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9698 -3.3318 -7.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5037 -3.8810 -9.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4592 -3.1868 -9.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 -1.9457 -9.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 -1.3990 -8.1550 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 -0.6700 -0.3854 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 -0.4559 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 -1.6912 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 -1.5845 0.7620 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 -2.3299 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 -0.2435 0.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 0.4307 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3555 1.7547 -0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 2.2535 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.5037 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 2.1701 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2913 2.6988 0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9599 3.6186 0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0702 -2.9257 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1306 -2.9076 1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 -4.0595 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 -5.2364 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 -5.2611 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 -4.1131 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 -6.3634 1.0753 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5855 -3.5457 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 -3.4244 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0852 -1.9857 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 -1.5925 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 0.4783 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 -0.3543 -4.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 -0.4099 -6.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 -1.8486 -6.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -3.8722 -7.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1715 -4.8508 -9.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8736 -3.6142 -10.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 -1.4033 -9.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6873 -0.4293 -7.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 4.0129 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 4.1889 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4743 -1.9920 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 -4.0454 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 -6.1808 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 -4.1332 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 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 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 17 19 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 31 1 0 0 0 0 21 22 1 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 26 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 3 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC00664604 $$$$ ZINC00664604 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -3.7336 -2.9042 -1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -2.5869 -2.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -1.7891 -2.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 -1.3222 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4311 -0.5109 -1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 -0.1589 -2.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 -0.6259 -3.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 -1.4394 -3.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -1.8948 -5.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8216 -1.4955 -6.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -2.0914 -7.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 -3.3298 -7.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5038 -3.8788 -9.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 -3.1844 -9.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8848 -1.9435 -9.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 -1.3970 -8.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.0040 0.0024 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6700 -0.3855 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 -0.4558 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 -1.6911 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2276 -1.5843 0.7632 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5096 0.1312 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 -0.2434 0.5517 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5055 0.4308 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 1.7549 -0.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 2.2536 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 1.5038 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 2.1701 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2914 2.6988 0.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9597 3.6187 0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -2.9255 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 -2.9071 1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8817 -4.0590 1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4385 -5.2361 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 -5.2611 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5116 -4.1132 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1745 -6.3631 1.0770 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5855 -3.5453 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 -3.4242 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0852 -1.9855 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 -1.5923 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 0.4790 -2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -0.3531 -4.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 -0.4083 -6.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 -1.8470 -6.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 -3.8704 -7.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1716 -4.8485 -9.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8738 -3.6116 -10.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6314 -1.4009 -9.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6875 -0.4274 -7.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 4.0130 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 4.1890 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 -1.9913 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 -4.0446 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -6.1810 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4427 -4.1335 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 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 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 31 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 23 24 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 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 3 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC00664604 $$$$ ZINC00664606 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -2.5029 0.2456 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 -0.5384 0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 0.1350 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1183 1.5197 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 2.2027 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 1.5072 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2723 0.1257 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -0.5651 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0657 -1.9241 0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 -2.5758 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 -4.0684 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 -4.7107 1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 -6.0790 1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7593 -6.8065 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 -6.1650 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 -4.7959 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 3.7087 0.0193 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0744 4.0797 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 4.1712 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 4.1177 -2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 4.6627 -3.1179 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 4.7639 -4.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 5.0553 -2.1465 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 4.7647 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7409 4.9591 0.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 4.8208 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 4.2589 1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 4.1820 2.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 4.1210 3.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 5.2834 2.5388 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4509 3.5710 -3.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 2.7018 -4.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 2.1916 -4.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8338 2.5489 -4.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9429 3.4157 -3.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 3.9276 -2.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9483 2.0508 -4.8703 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 -0.4135 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 0.9058 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 0.8425 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 2.0653 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 2.0444 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2054 -0.4153 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 -2.3166 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 -2.2527 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 -4.1429 2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -6.5802 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -7.8761 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8633 -6.7334 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 -4.2946 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 5.6931 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 5.2006 3.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 2.4259 -4.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5058 1.5154 -5.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9181 3.6911 -2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 4.6031 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 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 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 17 19 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 31 1 0 0 0 0 21 22 1 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 26 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 3 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC00664606 $$$$ ZINC00664606 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -2.5028 0.2456 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 -0.5383 0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 0.1351 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1183 1.5198 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 2.2029 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 1.5075 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 0.1260 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -0.5649 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -1.9239 0.2198 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -2.5755 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1323 -4.0681 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 -4.7103 1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 -6.0786 1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7598 -6.8062 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -6.1648 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 -4.7957 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0932 3.7089 0.0193 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0743 4.0798 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 4.1713 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6712 4.1181 -2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 4.6634 -3.1179 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5636 5.4858 -2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6789 5.0557 -2.1465 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1986 4.7649 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7407 4.9595 0.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 4.8212 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6998 4.2593 1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9401 4.1824 2.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3374 4.1215 3.4579 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 5.2840 2.5388 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4506 3.5716 -3.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5548 2.7027 -4.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 2.1927 -4.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 2.5497 -4.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 3.4162 -3.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 3.9280 -2.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9488 2.0518 -4.8702 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3709 -0.4136 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 0.9059 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 0.8424 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 2.0654 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 2.0447 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2055 -0.4150 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9283 -2.3163 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8585 -2.2523 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0383 -4.1424 2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6961 -6.5797 2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 -7.8758 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 -6.7333 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 -4.2945 -1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2531 5.6937 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8176 5.2012 3.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 2.4270 -4.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5064 1.5167 -5.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 3.6914 -2.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 4.6032 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 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 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 31 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 23 24 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 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 3 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC00664606 $$$$ ZINC00668849 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 -10.8086 1.6162 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8929 1.2469 0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6063 -0.2557 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5791 1.6076 2.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5975 2.0080 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6082 3.3913 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4250 4.0935 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2176 3.4062 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2136 2.0123 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4024 1.3206 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9430 4.1551 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7438 3.4364 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5438 4.1257 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6061 5.5875 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 6.3694 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 7.7288 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 8.3493 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9390 7.6189 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8725 6.2131 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9764 5.4708 0.4792 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2546 3.4117 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 4.0352 0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2365 2.0696 0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 1.3858 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 1.9591 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 1.2790 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3933 0.0280 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 -0.5458 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 0.1294 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9283 -0.8366 -0.0943 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9448 0.1457 -0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 -1.7502 0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9493 -1.7477 -1.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3197 1.3593 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7456 1.0657 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0128 2.6867 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9540 -0.5187 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5433 -0.8061 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1175 -0.5126 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7833 2.6780 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5161 1.0571 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9268 1.3445 3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5442 3.9227 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4345 5.1735 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2815 1.4747 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4000 0.2406 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7543 2.3565 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 5.8989 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 8.3321 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8513 9.4278 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8937 8.1159 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0694 1.5781 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 2.9359 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1576 1.7246 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 -1.5228 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7748 -0.3190 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 -1.7261 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7182 -2.3029 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 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 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 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 45 1 0 0 0 0 10 46 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > ZINC00668849 $$$$ ZINC00669549 -OEChem-08230709443D 58 63 0 0 0 0 0 0 0999 V2000 5.7037 11.2089 -1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1945 11.3103 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 9.9657 -1.1639 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1536 9.1917 -2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 9.4178 -3.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 8.4511 -4.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 7.2480 -3.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 7.0057 -2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 7.9741 -1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 8.0368 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 9.2899 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 9.6365 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 8.7688 2.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 7.5148 2.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 7.1504 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 6.5838 3.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 5.3411 2.9927 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 4.7675 1.7665 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 3.5169 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 2.8880 2.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 2.8999 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 1.5467 0.0565 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8881 0.3818 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1141 0.0929 1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4371 -1.2133 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5461 -2.2407 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 -1.9770 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 -0.6592 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8878 -0.0961 -0.3713 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0512 1.2013 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 2.1500 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 1.8662 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 3.0623 -1.9229 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 3.8833 -1.6397 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 3.4578 -1.1299 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 0.6426 -1.7440 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8955 10.6343 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1227 12.2092 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1682 10.7108 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 11.8083 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0028 11.8849 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 10.3515 -3.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 8.6323 -5.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 6.4981 -4.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 6.0681 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2749 10.5990 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 9.0503 3.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 6.1863 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8165 6.9360 4.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 5.2703 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9151 2.8531 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4351 3.5074 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8117 0.8880 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3904 -1.4388 1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 -3.2592 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 -2.7842 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 -0.1722 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7912 0.6026 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 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 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 3 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 50 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 51 1 0 0 0 0 21 52 1 0 0 0 0 22 30 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 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 35 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 36 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 M END > ZINC00669549 $$$$ ZINC00675124 -OEChem-08230709443D 57 59 0 0 0 0 0 0 0999 V2000 -3.9291 -4.8097 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4111 -3.4303 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4890 -2.9253 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9934 -3.5321 -2.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2507 -2.4688 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1504 -2.7203 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0848 -1.8442 -1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 -0.7017 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 -0.4567 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2906 -1.3383 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 0.2414 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 0.0229 -1.4672 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 1.0996 2.1746 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 1.6296 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 2.4482 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 3.8270 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 4.3705 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 3.5468 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4997 4.7069 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3556 5.9066 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7384 4.1812 0.2625 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8601 5.0167 0.3439 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0535 4.5102 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2328 5.3886 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5184 4.8466 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6188 5.6716 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4551 7.0427 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1831 7.5905 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0699 6.7728 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8240 7.3083 0.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5451 7.8495 0.5956 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5143 -4.7372 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7684 -5.5052 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1612 -5.1695 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8324 -1.9425 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3283 -3.6207 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0742 -2.8527 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 -3.8920 -2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8327 -4.2276 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3368 -2.5494 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1255 -3.6045 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2265 -2.0416 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 0.4230 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1527 -1.1477 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8199 1.5605 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 0.5636 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4739 2.0251 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 5.4355 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 3.9662 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8533 3.2245 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1814 3.4450 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6493 3.7817 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6119 5.2517 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0614 8.6565 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4718 7.3662 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8492 8.1837 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 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 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 45 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 46 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 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 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 49 1 0 0 0 0 19 50 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 51 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 52 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 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > ZINC00675124 $$$$ ZINC00678045 -OEChem-08230709443D 60 63 0 0 0 0 0 0 0999 V2000 -8.2326 4.1133 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1189 5.1296 2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8774 4.4084 2.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6663 4.1865 3.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5324 3.5208 4.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 3.0841 3.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 3.3138 1.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9492 3.9750 1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4476 2.4153 3.7397 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 3.0075 5.0109 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 3.1946 6.0846 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 2.1842 5.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 4.6097 4.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 5.7087 5.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9784 6.9838 4.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 7.1672 3.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 6.0563 3.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1027 4.7589 3.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 3.6485 2.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2119 3.8319 1.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 5.1070 1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 6.2061 2.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 7.8082 1.5768 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 7.6204 0.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 8.6296 1.4546 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 8.4040 2.8518 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8839 7.8064 3.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 6.4243 3.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1733 5.8364 3.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2821 6.6226 3.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1950 7.9991 3.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 8.5933 3.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5884 5.9778 4.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6573 5.8365 5.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9131 3.4137 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4476 3.5670 2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1306 4.6349 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9039 5.6759 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4384 5.8292 2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3909 4.5304 4.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3702 3.3439 5.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0861 2.9752 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1152 4.1536 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 1.6039 3.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1022 5.5908 6.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 7.8392 5.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2164 8.1613 3.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 2.6544 3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 2.9764 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 5.2248 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 9.1681 3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 5.8099 3.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2447 4.7616 3.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0630 8.6103 4.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9324 9.6684 3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6568 4.9920 3.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4156 6.5980 3.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5889 6.8223 6.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 5.2163 6.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6021 5.3701 6.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 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 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 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 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 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 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 47 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 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > ZINC00678045 $$$$ ZINC00688127 -OEChem-08230709443D 59 64 0 0 0 0 0 0 0999 V2000 -1.3770 19.2665 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0183 18.1088 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9948 18.2933 1.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 16.7576 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0556 15.6801 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 14.4247 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 14.2152 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 15.2844 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3338 16.5422 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1148 12.9344 0.1206 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 11.8646 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 12.0227 0.1235 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 10.5146 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 9.3047 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0691 8.1096 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5611 6.7654 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 5.7130 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 5.9886 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 7.2396 0.0584 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 8.2595 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5696 10.0219 0.0874 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4544 4.6888 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 4.5309 0.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 3.6235 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 4.2416 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 3.4557 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 2.0752 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 1.4681 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 2.2348 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 6.4967 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 5.9841 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9908 5.7296 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7400 5.9933 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1268 6.5088 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7719 6.7605 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0757 5.7470 0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6417 5.2171 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 9.2684 0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 19.3690 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 20.1803 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 19.0783 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 15.8416 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 13.5932 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0559 15.1181 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 17.3702 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 12.8117 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9557 3.9217 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 1.4684 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 0.3905 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 1.7566 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 5.7833 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4711 5.3292 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7126 6.7129 2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 7.1616 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7124 5.0673 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4756 5.9163 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1688 4.2634 -1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7006 9.9474 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 8.5642 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 21 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 25 1 0 0 0 0 17 18 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 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 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 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 36 37 1 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 M END > ZINC00688127 $$$$ ZINC00689155 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 -5.1470 8.1708 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 7.5555 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3645 8.1000 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9398 6.0339 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6587 5.4510 -0.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 4.0966 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7651 3.3449 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7164 1.9672 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 1.3306 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3461 2.0778 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3968 3.4670 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 1.3967 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 -0.0058 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 -0.6548 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 0.1801 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6241 -0.3822 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6943 0.4326 0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5514 1.8185 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 2.3981 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2148 1.5895 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 2.1290 0.1946 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2802 -2.1307 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 -2.6731 0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 -2.8745 0.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 -4.2625 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 -4.9376 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 -6.3084 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -7.0230 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -6.3425 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 -4.9711 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 -8.4933 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 -9.1137 1.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5265 -9.1481 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8940 7.9131 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0481 9.2548 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4579 7.7828 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0539 7.8132 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2656 9.1840 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1116 7.8423 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 7.6617 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3355 5.6551 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6202 5.7732 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7078 3.8381 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6210 1.3871 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4798 0.2540 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4951 4.0508 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 -0.5751 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 -1.4552 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 -0.0016 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4142 2.4431 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2494 3.4740 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 -2.4436 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -4.3851 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2681 -6.8314 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 -6.8919 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 -4.4446 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 -8.6532 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 -10.1144 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 46 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 22 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 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 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 24 52 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 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 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 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > ZINC00689155 $$$$ ZINC00689237 -OEChem-08230709443D 56 59 0 0 0 0 0 0 0999 V2000 -11.6364 2.3696 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9509 2.0885 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9026 1.3042 2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7659 1.3218 0.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6361 2.0090 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6924 3.3830 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5476 4.0833 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3320 3.4106 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2800 2.0299 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4273 1.3362 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0995 4.1603 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8911 3.4569 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7293 4.1486 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 5.5946 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 6.3767 -1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8725 7.7211 -1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1198 8.3261 -1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 7.5949 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1116 6.2045 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1769 5.4622 -0.5556 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 3.4516 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 4.0919 -1.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 2.1065 -0.8784 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1442 1.4526 -0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 1.9490 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 1.2979 -1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 0.1523 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 -0.3445 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 0.3021 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 -0.6757 -1.0107 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8184 0.2932 -1.3938 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9514 -1.4131 0.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 -1.7863 -2.2371 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8988 1.4263 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5403 2.9544 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9583 2.9283 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6884 3.0318 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4143 1.1039 2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8065 1.8890 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1651 0.3609 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6339 3.9033 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5920 5.1517 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3410 1.5055 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3869 0.2677 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 2.3876 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7534 5.9182 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0118 8.3245 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2115 9.3927 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1840 8.0796 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1994 1.5919 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 2.8432 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 1.6835 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4244 -1.2390 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 -0.0863 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 -1.8727 -2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 -2.3505 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 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 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 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 43 1 0 0 0 0 10 44 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > ZINC00689237 $$$$ ZINC00689240 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 -7.7813 5.7764 -4.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4838 5.0212 -4.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9502 4.7807 -5.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 4.0901 -5.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0998 3.6341 -4.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6451 3.8744 -3.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8311 4.5707 -3.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 2.8910 -4.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 2.4444 -3.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 1.7483 -3.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4558 1.5239 -4.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 0.8277 -5.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 0.6355 -6.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4761 1.1198 -7.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 1.7965 -7.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 2.0141 -6.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 2.6738 -5.8657 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 -0.2996 -6.7194 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 1.2584 -2.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 0.5632 -2.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 1.5828 -1.1789 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 1.0975 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 1.5978 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 2.8045 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 3.2655 2.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9757 2.5153 3.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 1.3061 2.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 0.8472 1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7897 3.1008 4.9713 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 4.5131 4.9823 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0652 2.4751 5.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 2.5214 6.2741 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6143 5.0737 -4.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7897 6.3231 -3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8783 6.4786 -4.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4642 5.1344 -6.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3465 3.9029 -6.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1386 3.5196 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2525 4.7610 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 2.6402 -2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 0.4487 -4.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 0.9553 -8.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 2.1656 -8.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 2.1376 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.0075 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 1.4646 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 3.3888 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6807 4.2104 3.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 0.7200 3.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 -0.0975 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 1.9685 6.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 2.7349 7.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 39 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 40 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 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 19 20 2 0 0 0 0 19 21 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 22 45 1 0 0 0 0 22 46 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 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > ZINC00689240 $$$$ ZINC00689271 -OEChem-08230709443D 60 64 0 1 0 0 0 0 0999 V2000 -3.1862 5.7291 9.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7227 4.9084 8.7069 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 4.6006 7.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 5.0787 7.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7488 4.7657 6.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 3.9718 5.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 3.4958 5.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 3.8085 6.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 2.7190 4.5573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 2.4372 3.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6828 1.5695 2.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 1.1821 2.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6075 0.3818 1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9022 -0.0291 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 0.3594 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 1.1630 1.3482 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 -6.0415 -0.0440 1.8659 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4328 0.3709 2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8682 0.4423 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2819 1.7403 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9868 1.6869 -0.7208 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0387 0.3507 -1.1473 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5055 0.0120 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3480 -0.3965 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1203 -1.7337 -0.2492 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6356 -2.2746 0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1241 -1.5496 1.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6435 -2.2358 3.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2623 -2.7802 3.9891 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6636 -3.6410 1.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9821 2.9632 1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9164 2.9022 2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6319 4.0414 3.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4231 5.2443 2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4923 5.3115 1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7709 4.1774 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9494 5.8983 10.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 5.2296 10.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8712 6.6852 9.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 5.6961 8.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 5.1386 6.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 3.7251 4.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3636 3.4358 6.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 1.9158 3.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 3.3711 3.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5518 1.5014 3.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3797 -0.6546 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0373 0.0383 -0.4745 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 -6.3223 -4.0593 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0247 -4.1882 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0837 1.9644 3.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5764 3.9944 4.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2055 6.1343 3.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3284 6.2533 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8254 4.2312 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 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 48 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 29 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 33 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 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 3 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 2 0 0 0 0 36 58 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > ZINC00689271 $$$$ ZINC00689271 -OEChem-08230709443D 60 64 0 1 0 0 0 0 0999 V2000 -3.1831 5.7299 9.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7199 4.9091 8.7054 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8919 4.6010 7.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 5.0788 7.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 4.7654 6.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 3.9715 5.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 3.4957 5.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 3.8088 6.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9444 2.7189 4.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 2.4367 3.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6819 1.5690 2.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9982 1.1819 2.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 0.3815 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9020 -0.0297 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 0.3585 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 1.1621 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 1.5455 1.1822 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 1.0843 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0410 -0.0439 1.8656 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4321 0.3712 2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8678 0.4424 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2813 1.7404 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9878 1.6867 -0.7202 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0403 0.3504 -1.1463 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4131 2.4653 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3490 -0.3967 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1216 -1.7339 -0.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6362 -2.2746 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1233 -1.5493 1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6418 -2.2352 3.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2599 -2.7794 3.9886 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6646 -3.6409 1.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9811 2.9634 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9152 2.9026 2.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6303 4.0418 3.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4214 5.2446 2.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4908 5.3116 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7698 4.1774 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 5.8994 10.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3258 5.2303 10.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 6.6858 9.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 5.6963 8.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2672 5.1381 6.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5353 3.7245 4.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3615 3.4363 6.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1521 1.9152 3.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 3.3704 3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5507 1.5014 3.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3797 -0.6552 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 0.0371 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0056 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0103 1.4614 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 1.4453 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3227 -4.0590 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0267 -4.1883 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0826 1.9649 3.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5746 3.9950 4.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2035 6.1346 3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3268 6.2533 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8245 4.2310 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 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 48 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 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 33 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 3 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 2 0 0 0 0 36 58 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > ZINC00689271 $$$$ ZINC00689272 -OEChem-08230709443D 60 64 0 1 0 0 0 0 0999 V2000 10.3759 7.9122 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0975 7.2736 -1.2327 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4943 7.1154 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1206 7.5665 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5077 7.4064 2.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2677 6.8018 2.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6399 6.3445 1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2530 6.5040 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4227 5.7459 1.3707 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 5.6151 2.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5110 4.9329 2.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0305 4.5403 1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 3.9200 1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 3.6806 2.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 4.0665 3.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 4.6944 3.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 5.0746 4.9264 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 4.7965 6.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 3.4983 -0.1134 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9649 3.8199 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 4.1141 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 5.4436 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 5.5168 -0.7543 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 4.2338 -0.5614 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2273 3.9891 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 3.3886 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 2.0545 -0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 1.3909 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 1.9981 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 1.1876 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 0.5446 -0.2762 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1183 0.0191 -0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5423 6.5733 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 7.8112 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 8.8573 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 8.6808 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6255 7.4553 -1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 6.4013 -1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2832 8.9159 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0751 7.3330 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7444 7.9748 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0877 8.0433 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9967 7.7580 3.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7888 6.6815 3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7639 6.1527 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 6.6035 3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 5.0204 3.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6157 4.7219 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0902 3.1918 2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 3.8799 4.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 5.1504 6.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4517 5.3053 5.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 3.7218 6.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 -0.4859 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9698 -0.4452 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 7.9511 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 9.8164 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 9.5031 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5558 7.3231 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 5.4450 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 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 48 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 29 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 33 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 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 3 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 2 0 0 0 0 36 58 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > ZINC00689272 $$$$ ZINC00689272 -OEChem-08230709443D 60 64 0 1 0 0 0 0 0999 V2000 10.3741 7.9309 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0965 7.2908 -1.1696 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4884 7.1257 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1093 7.5717 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4914 7.4046 2.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2519 6.7981 2.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6294 6.3459 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 6.5124 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 5.7454 1.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8353 5.6073 2.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 4.9240 2.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 4.5371 1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7918 3.9158 1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 3.6697 2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5109 4.0499 3.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7429 4.6788 3.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 5.0534 4.9536 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3804 4.7685 6.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 3.5003 -0.1023 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9668 3.8267 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 4.1157 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 5.4462 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 5.5168 -0.7544 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 4.2338 -0.5615 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 6.3434 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 3.3886 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 2.0545 -0.0761 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 1.3914 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 2.0002 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 1.1915 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2404 0.5499 -0.2717 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 0.0197 -0.1795 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5402 6.5776 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 7.8123 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 8.8601 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 8.6885 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 7.4662 -1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 6.4106 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2784 8.9324 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0715 7.3495 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7468 7.9992 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0760 8.0500 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9762 7.7522 3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7691 6.6723 3.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7626 6.1651 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7028 6.5933 3.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4952 5.0102 3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 4.7239 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 3.1802 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9217 3.8581 4.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 5.1184 6.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 5.2767 5.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 3.6933 6.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 -0.4840 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 -0.4457 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 7.9484 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8892 9.8166 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 9.5121 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 7.3379 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 5.4568 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 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 48 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 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 33 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 3 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 2 0 0 0 0 36 58 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > ZINC00689272 $$$$ ZINC00692454 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -7.4389 -1.5171 1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0544 -0.7962 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7212 -1.0337 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7655 -2.0007 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1540 -2.7182 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4963 -2.4788 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2227 -3.6609 -0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 -3.2410 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0756 -4.1701 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8492 -3.7480 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5492 -2.3835 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4939 -1.4529 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 -1.8827 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 -1.9267 -1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 -2.7380 -2.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 -0.6104 -2.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 -0.1829 -2.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4954 1.0157 -3.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7597 1.4380 -3.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8645 0.6703 -3.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 -0.5277 -2.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 -0.9524 -2.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7942 -1.2812 -2.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3789 -0.2638 -1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0873 -0.4726 -2.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3017 0.6697 -1.2639 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9994 1.3236 -2.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3383 1.6525 -2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0274 2.2984 -3.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3876 2.6196 -4.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0504 2.2941 -4.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3541 1.6501 -3.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4226 2.6109 -5.6424 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6978 -1.3326 2.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7933 -0.0485 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5032 -2.1887 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0213 -3.0431 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3082 -5.2245 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1202 -4.4704 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 -0.3979 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4525 -1.1640 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6307 0.0407 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 1.6177 -3.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8852 2.3701 -3.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8519 1.0033 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 -1.8823 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1856 -1.0713 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4818 0.8878 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8404 1.4033 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0680 2.5532 -2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9289 3.1250 -5.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3123 1.3997 -3.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0056 3.4834 -5.6392 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 37 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 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 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 40 1 0 0 0 0 13 41 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 22 2 0 0 0 0 17 18 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 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > ZINC00692454 $$$$ ZINC00696082 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -7.7817 5.7756 -4.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4843 5.0203 -4.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7789 4.6601 -3.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5904 3.9685 -3.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1006 3.6327 -4.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8128 4.0028 -5.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0035 4.6894 -5.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7777 5.0853 -6.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 2.8900 -4.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 2.4393 -3.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 1.7483 -3.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 1.5186 -4.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 0.8267 -5.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 0.6348 -6.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 1.1193 -7.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 1.7958 -7.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 2.0134 -6.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 2.6728 -5.8658 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 -0.2999 -6.7193 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 1.2584 -2.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 0.5677 -2.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 1.5778 -1.1789 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 1.0925 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 1.5867 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 2.7936 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9863 3.2490 2.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 2.4931 3.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 1.2838 2.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 0.8305 1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 3.0715 4.9716 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 4.4845 4.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0831 2.4404 4.9979 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 2.4924 6.2743 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5807 6.8468 -4.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4346 5.5240 -4.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2683 5.5021 -3.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1591 4.9211 -2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0404 3.6882 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4359 3.7491 -6.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4502 6.0698 -7.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6011 4.3559 -7.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 5.1165 -6.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 2.6315 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 0.4473 -4.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 0.9551 -8.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 2.1647 -8.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 2.1291 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 0.0026 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 1.4640 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 3.3823 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 4.1940 3.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1391 0.6933 3.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 -0.1144 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9495 2.9962 7.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 1.6493 6.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 20 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 44 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 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 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 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC00696082 $$$$ ZINC00718425 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -8.6114 3.7377 -3.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0232 2.7558 -4.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0020 1.4752 -3.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4451 0.4723 -4.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4218 -0.8284 -4.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9580 -1.1353 -2.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5216 -0.1274 -2.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5370 1.1724 -2.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9344 -2.5338 -2.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7639 -2.9324 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8036 -4.2962 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9909 -4.7389 -2.3911 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0604 -5.6955 -2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0711 -3.6208 -3.2357 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6700 -4.9987 0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7699 -4.3193 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7310 -2.9712 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5656 -2.0867 0.0602 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3085 -1.2893 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1812 -1.4915 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0203 -0.1182 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7523 0.4299 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6397 -0.3988 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 -1.7763 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0740 -2.3195 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 0.1379 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 -0.7755 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 -0.0167 1.3780 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 2.0858 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3781 1.4125 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 0.0309 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 -0.6793 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -2.0302 -0.0201 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8511 -2.3603 2.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9464 -1.8757 3.5833 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9195 -5.0389 2.3423 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6525 3.4771 -3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0668 3.7704 -2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5634 4.7146 -4.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0300 0.7106 -5.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9880 -1.6082 -4.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9419 -0.3631 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9696 1.9547 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8867 0.5265 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6271 1.5026 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9395 -2.4235 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2023 -3.3919 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3497 -1.3981 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -1.4077 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 1.9050 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 3.1657 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9666 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 -0.4948 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9506 -6.0079 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9940 -4.5783 3.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 14 2 0 0 0 0 9 10 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 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 26 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 35 36 3 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 M END > ZINC00718425 $$$$ ZINC00718425 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -8.6041 3.7381 -3.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0164 2.7556 -4.3767 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9964 1.4750 -3.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4401 0.4716 -4.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4180 -0.8291 -4.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9549 -1.1354 -2.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5178 -0.1269 -2.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5320 1.1728 -2.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9325 -2.5339 -2.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7628 -2.9324 -1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8036 -4.2962 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9909 -4.7389 -2.3911 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2096 -3.6439 -4.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0711 -3.6208 -3.2357 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6700 -4.9987 0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7706 -4.3190 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7306 -2.9710 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5641 -2.0868 0.0600 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3064 -1.2887 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1792 -1.4927 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0172 -0.1195 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7487 0.4275 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 -0.4021 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8022 -1.7795 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0727 -2.3216 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3880 0.1336 0.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2899 -0.7807 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 -0.0104 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 1.3717 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 2.0785 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 1.4042 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 0.0226 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -0.6866 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 -2.0375 -0.0178 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8505 -2.3598 2.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9457 -1.8750 3.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9211 -5.0384 2.3424 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6454 3.4784 -3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0597 3.7704 -2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5551 4.7149 -4.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0246 0.7094 -5.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9847 -1.6093 -4.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9386 -0.3622 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9642 1.9555 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8831 0.5259 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 1.5001 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 -2.4274 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2019 -3.3939 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 -1.4034 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 -1.4128 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 1.8995 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 3.1584 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 1.9576 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 -0.5039 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9530 -6.0073 2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9955 -4.5776 3.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 26 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 35 36 3 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 M END > ZINC00718425 $$$$ ZINC00718426 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 3.7854 -2.3850 -5.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 -2.7077 -4.4116 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 -1.7740 -3.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 -2.0241 -2.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5213 -1.0781 -2.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 0.1298 -3.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 0.3757 -4.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 -0.5717 -4.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 1.1498 -2.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 1.5155 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 2.4821 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1359 2.7165 -2.4466 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8303 3.3757 -2.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 1.8724 -3.2912 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 3.0499 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8203 2.4499 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 1.4905 1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1027 0.9957 0.0292 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1003 -0.0942 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 1.5068 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 2.8665 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8568 3.3377 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 2.4449 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 1.0809 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 0.6149 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 2.9057 0.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3728 4.3223 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8436 4.6433 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7700 3.6226 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1195 3.9165 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5436 5.2321 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6190 6.2544 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2671 5.9609 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3621 6.9596 0.1342 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 0.9224 2.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 0.4718 3.5306 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 2.8365 2.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 -2.2075 -6.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 -1.4876 -5.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4476 -3.2137 -5.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 -2.9602 -2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0636 -1.2730 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 1.3091 -4.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 -0.3799 -5.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 3.5608 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 4.4000 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 0.3839 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 -0.4468 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9597 4.7077 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 4.7851 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4397 2.5949 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8429 3.1181 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5979 5.4608 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9505 7.2819 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 3.5231 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 2.4230 3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 14 2 0 0 0 0 9 10 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 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 26 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 35 36 3 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 M END > ZINC00718426 $$$$ ZINC00718426 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 3.7906 -2.3786 -5.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 -2.7024 -4.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 -1.7696 -3.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -2.0207 -2.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 -1.0757 -2.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3786 0.1323 -3.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1311 0.3792 -4.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0263 -0.5672 -4.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 1.1513 -2.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 1.5164 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 2.4816 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1366 2.7158 -2.4465 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4789 1.8249 -4.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 1.8720 -3.2911 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1697 3.0493 -0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 2.4488 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 1.4907 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 0.9969 0.0291 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0981 -0.0930 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 1.5093 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 2.8692 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 3.3416 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9139 2.4497 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6661 1.0855 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3672 0.6183 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1909 2.9117 0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 4.3285 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8414 4.6508 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7687 3.6309 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1179 3.9261 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5408 5.2421 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6153 6.2635 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2636 5.9688 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3577 6.9667 0.1369 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 0.9228 2.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3614 0.4723 3.5303 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 2.8343 2.2841 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 -2.2015 -6.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 -1.4807 -5.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 -3.2067 -5.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5315 -2.9569 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 -1.2714 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 1.3127 -4.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.3746 -5.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7352 3.5628 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 4.4041 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4882 0.3892 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1739 -0.4436 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 4.7138 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8578 4.7906 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4393 2.6029 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8420 3.1283 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5949 5.4717 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9458 7.2914 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1506 3.5199 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 2.4209 3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 26 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 35 36 3 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 M END > ZINC00718426 $$$$ ZINC00730116 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -3.4784 12.6006 -5.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 12.1927 -3.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8653 12.7491 -3.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1477 12.3746 -1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3511 11.4434 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2686 10.8910 -1.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 11.2626 -3.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6590 11.0352 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 9.8875 0.0876 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9540 9.9368 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8789 10.9697 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2285 10.6830 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6673 9.3673 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7629 8.3291 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3927 8.6025 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2844 7.8166 0.0747 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2113 8.5689 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5544 7.9697 0.0622 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 6.1866 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5516 5.4479 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 6.0663 0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5365 4.1002 0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 3.4134 0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3008 2.1152 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3932 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 1.2049 -0.6755 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 0.0322 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 1.4194 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 2.1051 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 3.4631 0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 -0.6373 -0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8015 13.4549 -5.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0081 11.7683 -5.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4032 12.8737 -5.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4882 13.4761 -3.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9910 12.8093 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 10.1667 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 10.8281 -3.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1289 11.8675 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7344 10.7614 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5437 11.9963 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9480 11.4884 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7264 9.1555 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1115 7.3069 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4379 5.9217 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4295 5.9120 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 3.6058 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 1.5647 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -0.5571 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 -1.7554 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 1.9645 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 3.8519 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 -0.8261 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 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 8 41 1 0 0 0 0 9 17 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 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 46 1 0 0 0 0 19 47 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 48 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 49 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 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > ZINC00730116 $$$$ ZINC00752171 -OEChem-08230709443D 59 62 0 0 0 0 0 0 0999 V2000 -1.2864 -1.1773 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -0.9767 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 -1.9189 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 -1.7352 -1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 -0.6084 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 0.3398 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 0.1560 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 1.1110 1.5944 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 2.7186 1.3464 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1581 3.4333 2.3048 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 2.8495 1.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 3.1373 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 3.0257 -1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 3.3475 -2.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 3.7949 -2.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 3.9112 -1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 3.5822 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 4.2130 -4.3027 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 5.8855 -4.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5779 6.5733 -3.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 7.8819 -3.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 8.5121 -4.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 7.8325 -5.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4727 6.5218 -5.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 10.1845 -5.1566 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 10.4228 -4.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 10.3713 -6.5587 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 11.1461 -4.6705 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 11.0797 -3.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 10.7907 -2.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 10.7302 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5679 10.9469 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 11.2300 -1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9968 11.2969 -3.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 11.6045 -4.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 -0.7286 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4848 -2.2440 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 -0.7041 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -2.7999 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2481 -2.4732 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 -0.4678 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 1.2216 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2464 0.8329 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 2.6825 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 3.2559 -3.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8813 4.2582 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 3.6721 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 6.0833 -2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 8.4155 -2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 8.3275 -6.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 5.9916 -6.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 11.7554 -5.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 10.6170 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 10.5089 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9248 10.8945 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4942 11.3988 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3772 10.6748 -4.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 12.2363 -3.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 12.1250 -4.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 43 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 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 47 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 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 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 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC00752171 $$$$ ZINC00754649 -OEChem-08230709443D 58 62 0 0 0 0 0 0 0999 V2000 3.3298 -1.6864 4.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 -1.2662 3.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -1.0958 3.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3961 -0.7103 2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 -0.4943 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 -0.6693 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 -1.0506 2.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -0.0029 0.0409 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2725 -0.4427 0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7902 -0.3943 -1.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 1.6525 0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 2.3756 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 3.7908 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 4.4894 -0.3415 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 3.8562 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5983 4.5788 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7727 3.9128 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8135 2.5211 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 1.7887 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 2.4415 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3228 1.7420 -0.3283 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 4.4456 0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 5.8374 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 6.5075 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 7.8816 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 8.5984 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 7.9239 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 6.5502 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 10.0763 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2797 10.7935 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 12.1668 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2510 12.8372 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 12.1245 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 10.7507 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 14.2283 0.8258 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -2.7745 4.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3366 -1.2777 4.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 -1.3110 5.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 -1.2643 4.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 -0.5776 2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 -0.5048 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 -1.1834 2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 2.1163 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 5.6586 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6846 4.4720 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7566 2.0154 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7262 0.7097 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8929 3.9369 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 5.9514 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 8.4020 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 8.4773 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0095 6.0274 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1007 10.2734 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 12.7225 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 12.6474 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 10.1974 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 14.6969 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 14.7264 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 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 43 1 0 0 0 0 12 21 2 0 0 0 0 12 13 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 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 48 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 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 M END > ZINC00754649 $$$$ ZINC00764050 -OEChem-08230709443D 62 66 0 0 0 0 0 0 0999 V2000 -4.8063 0.0741 3.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2549 1.1698 4.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 2.1831 3.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1514 3.0089 4.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4055 4.1663 5.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 4.7107 6.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0043 4.1101 7.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 2.9699 7.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8354 2.4078 5.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4873 1.2969 5.4383 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3131 0.3848 6.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4517 -0.7231 6.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7983 -0.7025 7.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1218 -1.9387 8.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3955 -2.6374 6.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2014 -1.8962 6.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5989 5.8365 6.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 2.4043 2.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6109 3.0861 1.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8007 1.8522 1.9139 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3175 2.0729 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 1.3530 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 2.0511 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 1.3923 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 0.0325 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 -0.6719 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -0.0131 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 -0.9078 0.0110 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0043 -2.5877 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 -3.2176 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 -4.5325 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2102 -5.2262 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1507 -4.6042 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 -3.2876 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 -2.6105 2.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0193 -3.5305 3.2752 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 -0.7659 3.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7684 -0.2551 3.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9375 0.4509 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 4.6325 4.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 4.5423 8.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2691 2.5119 8.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7692 0.9330 7.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0944 -0.0405 5.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7935 0.1028 8.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 -2.2588 8.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0295 -3.6268 6.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 5.6671 6.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 1.3088 2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1731 3.1405 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 1.6904 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 3.1129 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 1.9409 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 -0.4787 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 -1.7337 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 -2.6779 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 -5.0215 -2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0994 -6.2560 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 -5.1489 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 -1.7482 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 -2.2815 2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0884 -3.1616 4.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 10 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 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 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 45 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 17 48 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 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > ZINC00764050 $$$$ ZINC00766056 -OEChem-08230709443D 56 59 0 1 0 0 0 0 0999 V2000 6.1478 1.2162 -7.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0811 0.3192 -6.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6959 -0.6664 -5.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3696 -0.7535 -5.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 0.1462 -5.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8265 1.1295 -6.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 0.0529 -5.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 0.6694 -4.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 0.7039 -3.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 1.2568 -2.2927 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 1.2718 -1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 0.4668 -2.9478 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 0.1834 -4.0829 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 1.7874 -0.5186 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 1.2029 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 1.6843 1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1407 3.2129 1.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 3.7957 0.7959 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6906 3.5077 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 3.2531 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 5.3214 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 5.8707 -0.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8746 -2.0056 -4.2130 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 -3.2023 -5.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 -3.0578 -6.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4301 -4.0000 -7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 -5.0815 -6.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -5.2257 -5.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 -4.2897 -4.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 -4.4477 -3.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 -5.6339 -2.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4520 1.9862 -7.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1122 0.3898 -6.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 -1.3663 -5.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 1.8315 -7.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 -0.9946 -5.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 0.5743 -6.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6105 1.0536 -3.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 0.1158 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 1.5128 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 1.3630 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 1.2627 2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 3.5329 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 3.5635 2.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 3.5533 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 3.6551 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 5.7008 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 5.6100 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 6.8361 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5510 -2.2113 -7.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 -3.8904 -8.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 -5.8148 -7.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 -6.0711 -4.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4539 -4.5215 -2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9443 -3.5834 -2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 -5.7993 -1.8344 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 32 1 0 0 0 0 2 3 2 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 4 5 2 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 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 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 20 1 0 0 0 0 14 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 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 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > ZINC00766056 $$$$ ZINC00766604 -OEChem-08230709443D 59 62 0 0 0 0 0 0 0999 V2000 7.1407 2.3018 4.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6655 1.1214 3.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3603 0.7117 2.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 1.4827 1.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0103 2.6659 2.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 3.0727 3.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1981 1.0363 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 0.2038 0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 -1.2465 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 -1.9147 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4521 -1.5095 -1.3902 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 0.7868 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 0.2155 0.2874 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4876 0.9784 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 2.2781 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3365 2.4587 0.0753 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2133 0.4126 0.1297 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 1.2653 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2087 0.4137 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 0.0632 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 -0.7230 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4937 -1.1516 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 -0.8004 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 -0.0150 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 0.4362 2.7030 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 -0.4539 3.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7927 0.2036 4.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5004 -0.4980 5.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2750 -1.8516 5.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 -2.5079 5.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6368 -1.8136 4.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6234 -2.5299 3.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -3.9089 3.6227 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3787 2.6215 5.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3138 0.5190 4.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7703 -0.2105 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 3.2705 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9008 3.9948 3.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0297 0.4592 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0228 1.9099 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9932 -1.4727 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 -1.6233 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 -2.9979 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3888 -1.6168 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5961 -1.8958 -2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 -0.5460 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 1.9919 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 1.7890 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 0.3998 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 -0.9990 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3849 -1.7615 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 -1.1357 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9662 1.2613 4.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2276 0.0115 6.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8269 -2.3970 6.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -3.5647 5.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 -2.4456 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 -2.0803 3.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 -4.4325 3.1121 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 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 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > ZINC00766604 $$$$ ZINC00774187 -OEChem-08230709443D 58 61 0 1 0 0 0 0 0999 V2000 -6.4815 -1.3173 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1349 -0.1021 1.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9379 0.4560 1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 1.6373 2.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3257 2.2061 1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4968 1.5941 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 0.4109 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1147 -0.1557 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 2.2036 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 1.5017 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 2.5564 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 3.6812 0.2787 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 3.4788 0.5855 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 2.4538 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 1.1996 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3054 1.1106 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0470 2.2612 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4580 3.5073 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 3.6100 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 4.7313 -1.0631 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7412 5.8278 -0.9437 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4327 4.6420 -1.3718 O 0 5 0 0 0 0 0 0 0 0 0 0 6.7221 2.1405 -1.4088 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 0.0563 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5757 -0.5514 1.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 -0.5964 -0.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4482 -2.0529 -0.9046 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1832 -2.5037 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0329 -2.5761 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 -2.3418 -2.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3598 -3.2545 -1.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7128 -3.0372 -2.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1476 -1.9123 -2.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 -1.0022 -3.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 -1.2170 -3.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 -2.4181 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 -1.9259 -1.7061 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5151 -1.1442 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7348 -2.0796 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4590 -1.6548 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1824 2.1106 3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 3.1250 2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2635 -0.0630 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4271 -1.0741 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 0.3019 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7706 0.1420 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6673 4.5822 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1678 -0.1018 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 -2.0505 -3.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -3.6439 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0199 -4.1356 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 -3.7484 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2045 -1.7448 -3.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -0.1236 -3.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 -0.5061 -3.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2323 -1.9699 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 -3.5019 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6661 -2.1217 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 36 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 2 0 0 0 0 33 53 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 36 37 1 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00774187 $$$$ ZINC00778226 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 0.0399 1.6746 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 2.2731 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 1.7093 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 0.5474 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 -0.0508 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2652 0.5128 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9397 -0.0673 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0681 -0.9909 -1.6102 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 -1.6360 -1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2698 -1.0810 -2.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4788 -1.7280 -2.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6837 -2.9542 -1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6565 -3.5114 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4536 -2.8528 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -3.5411 -0.1269 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9657 -3.6497 -2.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1171 -2.9325 -2.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0938 -1.5017 -2.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0754 -0.3666 -2.2598 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3701 -3.6367 -2.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3899 -4.8523 -2.7118 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4963 -2.9352 -2.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6600 -3.5968 -3.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9051 -3.0478 -3.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0527 -3.7068 -3.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9627 -4.9061 -4.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7245 -5.4524 -4.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5732 -4.8015 -3.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4291 -5.7403 -4.6164 S 0 0 0 0 0 0 0 0 0 0 0 0 18.4678 -5.2984 -3.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0877 -7.1125 -4.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8060 -5.1885 -6.1316 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0118 0.4334 -3.3160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9472 2.1123 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 3.1809 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1487 2.1765 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7031 -0.9587 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 0.0452 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 0.7170 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 -0.5916 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2665 -1.2941 -3.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8087 -4.4556 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0088 -4.7248 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4995 -1.9715 -2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9759 -2.1088 -2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0212 -3.2828 -3.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6577 -6.3892 -4.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6065 -5.2291 -4.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2438 -4.5239 -6.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5891 -5.5298 -6.5912 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 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 41 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 3 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 29 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 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > ZINC00778226 $$$$ ZINC00778272 -OEChem-08230709443D 54 56 0 0 0 0 0 0 0999 V2000 6.0430 0.9121 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -0.4625 -0.3166 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3543 -0.7493 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 0.2674 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0564 -0.0318 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 -1.3636 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 -2.3703 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -2.0711 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 -3.0688 -0.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 -3.6758 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2725 -4.7535 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8557 -6.0515 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7854 -7.0390 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1327 -6.7306 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5498 -5.4337 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6198 -4.4451 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 -4.1651 -0.7820 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 1.0421 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 0.8901 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4221 -0.2350 -1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 -1.1276 -2.3849 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 1.8869 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 2.8429 0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4312 1.7412 -1.2137 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 2.7428 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7472 2.4229 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6998 3.4136 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3114 4.7245 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9689 5.0472 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0114 4.0604 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5298 5.9864 -0.6538 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.7213 5.3457 -0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9227 7.0431 0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8356 6.5751 -2.1712 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6581 1.4827 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 1.3010 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1289 1.0011 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 1.2909 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -1.5992 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7037 -2.9209 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 -4.1143 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 -6.2933 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4595 -8.0521 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8593 -7.5028 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6024 -5.1927 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9457 -3.4318 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 1.9533 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 0.9417 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0511 1.4000 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7491 3.1648 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 6.0719 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9631 4.3129 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7135 6.9266 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1369 6.5683 -2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 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 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 3 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 48 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 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 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 51 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > ZINC00778272 $$$$ ZINC00781557 -OEChem-08230709443D 53 58 0 0 0 0 0 0 0999 V2000 0.0996 1.3167 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 1.9146 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 3.2703 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1442 4.0789 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 3.4728 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 2.0704 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 4.2804 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1623 5.6364 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 6.2521 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 5.4902 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5656 6.1475 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 6.4647 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3329 7.0801 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0468 7.3800 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5264 7.0679 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 6.4476 1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 6.1355 2.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8657 7.3995 -2.2251 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4445 7.0382 -2.5703 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2268 7.5937 -1.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6494 7.3762 -3.9352 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6161 5.2884 -2.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4244 4.7265 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6032 3.3502 -1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9372 2.4807 -2.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1148 3.0662 -3.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9217 4.4387 -3.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 4.8487 -4.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4455 3.8965 -5.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 2.5280 -4.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 2.0832 -3.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0053 0.8165 -3.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7205 -0.2971 -3.8155 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8479 1.1059 -2.3895 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8298 7.6079 0.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 0.2395 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 1.2943 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 3.7205 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 1.5933 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 3.8237 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 6.2460 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5399 6.2317 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0118 7.8593 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0854 7.3040 2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 6.8366 3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 7.8325 -2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9538 5.3816 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2587 2.9634 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8627 5.8980 -4.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 4.2207 -5.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1466 1.8186 -5.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3195 0.4465 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 8.0049 -0.3126 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 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 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 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 2 0 0 0 0 8 41 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 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 42 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 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 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 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 34 1 0 0 0 0 25 26 2 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 M END > ZINC00781557 $$$$ ZINC00844620 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 10.7998 1.9931 4.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9414 0.6796 3.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2996 0.2366 2.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5161 1.1071 2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3788 2.4220 2.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0160 2.8635 3.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8168 0.6243 0.7754 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3029 -0.2809 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3576 0.3269 1.0934 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2952 -0.4553 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5921 -0.1039 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1794 0.4969 -0.0450 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9905 1.1826 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1428 1.2606 1.2954 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5612 2.1771 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6318 1.5904 1.5859 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8019 1.7549 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0006 2.7983 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 3.9454 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5301 5.0788 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 5.0809 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3910 3.9495 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 2.8057 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8765 1.6638 -0.2591 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5448 6.5275 0.3628 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6965 7.2792 -0.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 6.0973 0.8365 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 7.4274 1.5764 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4582 0.2179 2.5973 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 -0.8268 -0.0405 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 0.0312 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 1.4209 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 2.0898 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3786 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 -0.6799 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -2.1598 -0.0217 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1785 -2.7824 -0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 -2.7551 -0.0350 O 0 5 0 0 0 0 0 0 0 0 0 0 11.3012 2.3392 5.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5537 -0.0004 4.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4105 -0.7895 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7703 3.1032 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9051 3.8896 3.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5333 -1.1912 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0871 0.2859 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3955 3.9516 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8305 5.9688 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2311 3.9479 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4507 1.5620 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 8.3940 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6999 6.9879 2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 1.9769 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 3.1696 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 1.9045 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -0.5561 0.0083 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 40 1 0 0 0 0 2 3 2 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 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 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 16 17 1 0 0 0 0 16 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 47 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 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC00844620 $$$$ ZINC00856435 -OEChem-08230709443D 51 55 0 0 0 0 0 0 0999 V2000 4.4230 0.9239 6.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5794 0.6958 4.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 -0.4984 4.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2414 -0.7077 2.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 0.2770 1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3514 1.4731 2.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 1.6807 3.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 0.0103 0.2577 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0638 -0.9716 0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1324 1.2947 -0.3444 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6411 -0.6748 -0.2834 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 0.0116 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 1.3814 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 2.0811 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 1.4129 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 0.0133 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2433 -0.6960 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 -2.0930 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 -2.7471 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1176 -2.0504 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 -0.6963 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 2.1054 0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 3.8343 -0.3201 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 3.9751 -1.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 5.1456 -2.6276 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5974 6.0595 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 4.8301 -3.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 5.5778 -4.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 4.9501 -6.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 3.5747 -6.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 2.8166 -4.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 3.4368 -3.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 2.9737 -2.6606 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 1.3751 6.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 1.5908 6.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2438 -0.0292 6.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3914 -1.2679 4.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6469 -1.6406 2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0617 2.2441 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 2.6136 4.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6563 -1.5529 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 1.9213 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 -2.6463 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 -3.8217 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0274 -2.5931 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0959 -0.1695 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 2.3933 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4607 6.6490 -4.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 5.5336 -6.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 3.0948 -6.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1008 1.7460 -4.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 40 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 41 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 42 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 24 33 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 M END > ZINC00856435 $$$$ ZINC00863691 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -1.1483 1.8509 6.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 1.3652 4.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 0.5887 5.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 0.1414 3.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 0.4694 2.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 1.2491 2.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 1.7008 3.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 1.5830 1.2415 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 1.1108 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 1.6055 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 0.9592 -1.8192 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 1.6721 -2.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 2.8034 -2.8857 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4926 3.5214 -3.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5353 2.7329 -1.7999 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4360 1.2264 -3.9781 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 -0.3718 -3.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0393 -0.9591 -4.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4596 -0.3564 -5.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5676 -2.1541 -3.7826 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6745 -2.6457 -4.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5392 -1.7702 -5.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6329 -2.2582 -5.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8727 -3.6202 -5.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0208 -4.5030 -5.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9119 -4.0235 -4.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9902 -4.9683 -3.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6156 -4.8764 -4.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 -5.7555 -3.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2697 -6.7329 -2.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6334 -6.8318 -2.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4958 -5.9550 -3.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 2.8169 6.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 1.9549 5.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 1.1320 6.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 0.3314 5.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 -0.4647 3.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 0.1203 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 2.3109 3.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 2.1275 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 0.0209 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 1.4915 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 -1.0486 -3.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2710 -0.2327 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1795 -2.6728 -3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3574 -0.7064 -5.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3039 -1.5736 -6.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7298 -3.9937 -6.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2114 -5.5650 -5.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 -4.1164 -4.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6967 -5.6829 -3.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5985 -7.4211 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0240 -7.5968 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5603 -6.0331 -2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 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 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 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 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > ZINC00863691 $$$$ ZINC00863828 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 -0.0549 -8.3920 5.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 -9.0784 4.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 -8.9125 3.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 -8.0602 2.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 -7.3779 3.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 -7.5397 4.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6483 -7.8797 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5839 -6.7762 0.6965 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9628 -6.8735 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8595 -7.9279 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2113 -7.6926 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6803 -6.4072 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8042 -5.3483 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 -5.5697 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3468 -4.7530 0.3437 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 -5.4587 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -4.8069 0.5741 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -3.0546 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -2.2772 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 -2.8515 0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -0.9439 0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -0.2212 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 1.0750 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 1.8153 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 3.1601 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 3.8521 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 3.2133 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7438 1.8726 1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 1.1738 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 1.2511 2.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 3.8987 1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 -8.5218 6.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -9.7445 5.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 -9.4490 2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 -6.7154 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 -7.0037 4.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 -8.7971 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3054 -7.6530 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5006 -8.9311 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9088 -8.5147 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7407 -6.2356 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1763 -4.3500 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 -2.6799 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -2.9364 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 -0.4848 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 1.6113 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 3.6588 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 4.8926 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 0.1343 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4772 1.3099 3.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 4.3359 2.7426 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 32 1 0 0 0 0 2 3 2 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 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 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 7 38 1 0 0 0 0 8 16 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 39 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 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 3 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC00863828 $$$$ ZINC00863829 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 -5.1327 3.5697 -3.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 2.4315 -3.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 2.5084 -2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 3.7236 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6582 4.8610 -1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1196 4.7849 -3.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6923 3.8075 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 4.0766 0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 3.1312 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 1.7448 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 1.1817 1.7811 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 3.1580 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 3.8505 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 5.1707 0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 5.3067 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 6.8460 0.0623 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 7.9880 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 9.4072 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 9.6252 0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 10.4344 0.0647 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 11.7538 0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3756 12.7429 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 14.1312 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 14.3842 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7069 15.6836 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 16.7419 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4385 16.4972 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 15.1974 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 17.5372 0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 18.0208 0.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4974 3.5095 -4.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 1.4820 -3.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8596 1.6191 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6521 5.8096 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4740 5.6742 -3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8809 2.8628 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2077 4.6125 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1457 1.1899 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 2.1199 1.2463 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 3.7009 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 7.8140 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 7.8233 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 10.2601 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 12.5489 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 13.5623 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7692 15.8778 0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 15.0064 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 17.8427 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 18.3957 -0.7607 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 32 1 0 0 0 0 2 3 2 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 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 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 7 38 1 0 0 0 0 8 16 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 39 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 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 45 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 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC00863829 $$$$ ZINC00863847 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 -5.6803 -6.4072 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2113 -7.6926 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8595 -7.9279 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9628 -6.8735 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 -5.5697 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8042 -5.3483 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3468 -4.7530 0.3437 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 -5.4587 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5839 -6.7762 0.6965 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6483 -7.8797 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 -8.0602 2.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5769 -7.3777 3.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 -7.5385 4.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -8.3914 5.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 -9.0785 4.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 -8.9126 3.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 -8.5989 6.8331 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -4.8069 0.5741 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -3.0546 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -2.2772 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 -2.8515 0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -0.9439 0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -0.2212 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 1.0750 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 1.8153 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 3.1601 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 3.8521 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 3.2133 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7438 1.8726 1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 1.1738 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 1.2511 2.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 3.8987 1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7407 -6.2356 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9088 -8.5147 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5006 -8.9311 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1763 -4.3500 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 -8.7971 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3054 -7.6530 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 -6.7153 2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -7.0018 4.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 -9.7442 5.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0508 -9.4487 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 -2.6799 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -2.9364 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 -0.4848 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 1.6113 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 3.6588 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 4.8926 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 0.1343 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4772 1.3099 3.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 4.3359 2.7426 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 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 36 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 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 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 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 41 1 0 0 0 0 16 42 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 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 45 1 0 0 0 0 23 24 2 3 0 0 0 24 25 1 0 0 0 0 24 46 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 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > ZINC00863847 $$$$ ZINC00863889 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 3.1542 7.0917 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 5.6687 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9634 5.1786 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5074 3.8748 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 3.0562 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 3.5494 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 4.8557 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 1.7326 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 0.5846 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -0.4301 -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 1.3102 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 2.3363 0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 1.0704 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 1.7345 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 2.9449 0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 0.9837 0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4713 1.6011 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5495 0.8779 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8718 1.5270 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0341 0.7513 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2687 1.3623 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3630 2.7491 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2152 3.5280 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9692 2.9258 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8446 3.6870 0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5842 3.3440 0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5235 0.5096 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2854 1.6385 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 1.5610 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2894 0.3693 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5390 -0.7526 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1612 -0.6889 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0231 0.2815 -0.0733 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1575 7.1260 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 7.4693 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 7.7090 0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7768 5.8159 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 3.4924 1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 2.9136 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 5.2410 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 0.4535 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 0.4445 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 0.0159 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4770 -0.1997 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9645 -0.3264 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1664 0.7618 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2939 4.6051 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5216 3.9158 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9326 3.5115 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 2.5695 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2531 2.4327 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 -1.6791 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 -1.5644 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 41 1 0 0 0 0 8 12 1 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 11 12 2 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 14 42 1 0 0 0 0 14 43 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 44 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 45 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 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC00863889 $$$$ ZINC00863900 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 3.3315 6.7719 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7372 5.4588 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 4.5720 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7041 3.3677 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 3.0480 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 3.9379 -2.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 5.1429 -1.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 1.8265 -1.8348 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 0.7846 -2.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 -0.1586 -2.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2916 0.2143 -2.2163 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 1.4197 -1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5203 2.3425 -0.9746 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 1.1640 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1447 1.7556 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 2.8651 -0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2937 1.0521 -0.6482 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4700 1.6021 -0.1223 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5478 0.8825 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4536 -0.5887 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5991 -1.3627 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5079 -2.7386 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2823 -3.3577 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1369 -2.5925 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2195 -1.2127 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9374 -3.2030 0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1989 -4.7145 -0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 0.7375 -2.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0690 1.6637 -2.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4035 1.6117 -2.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8552 0.6498 -3.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9722 -0.2685 -4.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 -0.2298 -3.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 0.5951 -3.9550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4008 6.6477 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 7.5210 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 7.0968 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 4.8214 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 2.6753 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1025 3.6899 -3.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0639 5.8372 -2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0207 0.9489 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 0.2415 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3061 0.1650 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5136 1.3614 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5552 -0.8834 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3934 -3.3357 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3322 -0.6183 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7390 -3.3940 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3234 -5.1217 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 2.4169 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 2.3254 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 -1.0161 -4.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9485 -0.9463 -4.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 41 1 0 0 0 0 8 12 1 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 11 12 2 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 14 42 1 0 0 0 0 14 43 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 44 1 0 0 0 0 18 19 2 3 0 0 0 19 20 1 0 0 0 0 19 45 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 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC00863900 $$$$ ZINC00867838 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -13.1935 5.0445 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6868 5.2144 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0856 3.9333 -0.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7404 3.9065 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0187 5.0854 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6367 5.0542 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9903 3.8309 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7178 2.6595 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0900 2.6910 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8016 1.5328 -0.0431 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8617 6.3082 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5665 6.2710 -0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9289 5.1416 -0.6401 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5847 5.0497 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9248 5.9476 -0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9151 3.8636 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 3.6248 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 2.3702 -1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6249 1.9370 -2.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 2.7808 -1.7437 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5027 2.6632 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 1.6662 -2.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 2.2529 -1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 1.6020 -2.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 0.3560 -2.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 -0.2307 -3.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1551 0.4206 -2.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5183 -0.3454 -2.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 -1.5937 -3.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6968 -2.2395 -3.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8990 -1.6550 -3.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9162 -0.4187 -2.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7325 0.2387 -2.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3733 4.4192 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6286 4.5717 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6520 6.0217 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5069 5.8397 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2517 5.6872 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5219 6.0285 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9215 3.8031 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2175 1.7149 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8809 1.1216 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3716 7.2579 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 4.4257 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7654 4.2648 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 3.2179 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1967 2.0566 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 -1.1956 -3.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 -0.0337 -3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -2.0528 -3.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6894 -3.2048 -4.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8277 -2.1661 -3.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8577 0.0328 -2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7471 1.2038 -2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 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 39 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 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 3 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 44 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 45 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 20 21 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 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 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 48 1 0 0 0 0 27 49 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC00867838 $$$$ ZINC00867839 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -13.1753 7.8948 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6654 7.6477 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9777 8.9004 0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6184 8.8585 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9646 7.6407 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5678 7.6014 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8389 8.7935 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4983 10.0045 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8851 10.0431 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5300 11.2397 0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8651 6.3057 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5674 6.2711 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8995 5.0396 0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 5.0037 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 6.0408 0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 3.7103 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 3.5109 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3118 2.1142 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5093 1.5669 0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4231 2.4691 0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4069 2.2902 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3900 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 2.1036 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 1.4312 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 0.0370 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 -0.6766 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 -0.6870 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7187 -2.0806 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 -2.7489 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1128 -2.0384 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 -0.6552 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8956 0.0237 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4548 8.4654 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6998 6.9393 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4469 8.4556 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3937 7.0869 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3859 7.0771 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5319 6.7217 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7592 8.7664 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9338 10.9253 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7128 11.5814 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4298 5.3851 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4067 4.2128 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 4.2658 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 3.1834 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 1.9840 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 -1.7565 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7927 -2.6364 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9443 -3.8288 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0554 -2.5656 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0267 -0.1055 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8844 1.1036 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 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 39 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 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 44 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 45 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 20 21 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 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 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 48 1 0 0 0 0 27 49 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC00867839 $$$$ ZINC00867839 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -13.1753 7.8948 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6654 7.6477 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9777 8.9004 0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6184 8.8585 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9646 7.6407 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5678 7.6014 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8389 8.7935 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4983 10.0045 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8851 10.0431 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5300 11.2397 0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8651 6.3057 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5674 6.2711 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8995 5.0396 0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 5.0037 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 6.0408 0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 3.7103 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4832 3.5109 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 2.1142 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5093 1.5669 0.0223 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 2.4691 0.0403 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6835 0.5822 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 1.3900 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 2.1036 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 1.4313 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 0.0371 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 -0.6765 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -0.0040 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 -0.6869 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 -2.0805 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9251 -2.7487 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1118 -2.0382 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0961 -0.6551 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8949 0.0238 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4548 8.4654 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6998 6.9393 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4469 8.4556 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3937 7.0869 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3859 7.0771 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5319 6.7217 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7592 8.7664 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9338 10.9253 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7128 11.5814 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4298 5.3851 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4067 4.2128 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7109 4.2658 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 3.1834 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3105 1.9841 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 -1.7564 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -0.5566 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 -2.6363 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9433 -3.8286 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0543 -2.5654 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0258 -0.1054 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 1.1037 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 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 39 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 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 44 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 20 2 0 0 0 0 17 45 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 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 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 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 48 1 0 0 0 0 27 49 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC00867839 $$$$ ZINC00867860 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 0.8495 5.7573 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 5.1587 0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 3.8497 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 3.1603 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 1.8154 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 1.1741 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 1.8671 1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9128 3.2039 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9971 3.8837 1.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4745 1.0751 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -0.2214 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -0.9441 0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -2.2774 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 -2.8533 0.4514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -3.0365 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0892 -4.3991 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4737 -4.6386 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 -3.4834 0.1812 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 -2.5342 0.1126 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -1.5711 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 -5.9556 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3876 -7.1038 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 -8.3253 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3956 -8.4132 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1514 -7.2718 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 -6.0467 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0095 -9.6187 0.9251 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 -10.7519 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0217 -11.9909 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5033 -12.3882 2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2878 -13.5218 2.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5814 -14.2641 1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0950 -13.8699 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3153 -12.7332 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 5.7048 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 5.2235 -1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 6.8003 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 3.6600 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 0.1346 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 1.3692 2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 3.8413 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 1.6114 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 -0.4850 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6937 -5.1248 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3121 -7.0368 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4283 -9.2149 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2263 -7.3430 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1196 -5.1590 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4724 -10.8654 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6157 -10.6066 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 -11.8108 3.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6681 -13.8296 3.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1912 -15.1518 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3244 -14.4498 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9353 -12.4252 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 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 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 3 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 43 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 44 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 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 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 27 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC00867860 $$$$ ZINC00867861 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -0.0301 -2.7047 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -2.0353 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2102 -0.6755 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3931 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 2.1046 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 1.4278 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 0.0406 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 -0.6217 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 2.1146 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 3.4127 0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 4.0984 0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 5.4460 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 6.0671 0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 6.1662 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 7.5366 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4125 7.7282 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9771 6.5390 0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0883 5.6121 0.0571 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 4.6310 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1182 9.0340 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3891 10.2214 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0475 11.4334 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4352 11.4709 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1641 10.2895 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5110 9.0747 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0812 12.6663 0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2695 13.8424 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1535 15.0628 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5611 15.6319 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3763 16.7483 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7750 17.3020 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3628 16.7363 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5523 15.6166 1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -3.7828 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -2.4257 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 -2.4161 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.5580 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 3.1846 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 1.9788 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -0.8082 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 1.5633 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 3.6032 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 8.2979 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3095 10.1928 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4830 12.3541 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2436 10.3216 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0785 8.1558 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6353 13.8451 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6453 13.8540 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2459 15.2019 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6986 17.1901 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4089 18.1764 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6744 17.1689 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2302 15.1746 2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 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 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 43 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 44 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 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 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 27 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC00867861 $$$$ ZINC00867861 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -0.0301 -2.7047 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -2.0353 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2102 -0.6755 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3931 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 2.1046 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 1.4278 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 0.0406 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 -0.6217 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 2.1146 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 3.4127 0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 4.0984 0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 5.4460 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 6.0671 0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 6.1662 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 7.5366 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4125 7.7282 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9771 6.5390 0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0883 5.6122 0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9642 6.3791 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1182 9.0339 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3891 10.2213 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0475 11.4333 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4352 11.4708 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1641 10.2894 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5110 9.0746 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0812 12.6662 0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2695 13.8423 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1535 15.0627 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5619 15.6335 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3771 16.7498 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7750 17.3018 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3620 16.7344 1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5515 15.6148 1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -3.7828 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -2.4257 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 -2.4161 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.5580 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 3.1846 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 1.9788 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -0.8082 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 1.5633 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 3.6032 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 8.2979 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3095 10.1927 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4830 12.3540 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2436 10.3215 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0785 8.1557 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6347 13.8437 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6459 13.8552 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2472 15.2048 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6999 17.1930 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4089 18.1762 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6730 17.1657 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2289 15.1714 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 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 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 43 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 19 2 0 0 0 0 16 44 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 20 1 0 0 0 0 18 19 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 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 27 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC00867861 $$$$ ZINC00873573 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 0.4573 0.1661 5.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8172 0.4757 4.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 0.2470 3.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 0.5300 2.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4879 1.0428 1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1952 1.2736 1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1363 0.9926 3.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 1.7925 1.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 2.0939 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 2.6379 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5212 1.9091 -1.6614 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4467 2.6975 -2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1362 3.9682 -1.8293 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 4.7691 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 3.8989 -1.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8383 2.1870 -3.1189 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5674 0.3974 -3.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6692 -0.2696 -3.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5508 0.3992 -4.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6749 -1.6092 -4.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7574 -2.2402 -4.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1807 -3.4887 -4.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2513 -4.1076 -4.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8969 -3.4871 -5.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4706 -2.2420 -6.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4038 -1.6197 -5.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9476 -4.0992 -6.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7329 -4.6869 -7.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4615 -4.6885 -8.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2451 -5.2905 -9.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2959 -5.8828 -10.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5649 -5.8780 -9.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7858 -5.2816 -8.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6366 1.0457 6.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.1104 5.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.6608 5.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 -0.1532 4.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4435 0.3503 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 1.2643 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 1.1751 3.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 1.9533 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 1.1832 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3837 2.8353 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 0.1800 -3.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5678 0.0196 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9294 -2.1365 -3.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6753 -3.9739 -3.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5837 -5.0766 -4.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9737 -1.7593 -7.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0723 -0.6503 -6.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6412 -4.2225 -7.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2551 -5.2950 -9.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1253 -6.3496 -11.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3839 -6.3413 -10.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7772 -5.2778 -7.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 9 43 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 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 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 46 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 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 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 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC00873573 $$$$ ZINC00895447 -OEChem-08230709443D 53 57 0 0 0 0 0 0 0999 V2000 4.7800 3.1425 3.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1986 1.9475 3.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 1.6256 2.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 2.4989 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 3.6964 1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 4.0160 3.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 2.1482 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 1.3964 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 2.0883 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 3.3897 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 3.5515 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 2.2856 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2141 2.0498 0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3787 0.0096 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 1.1789 -0.6580 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 0.0472 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2176 -0.4349 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 -2.1366 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4138 -2.8211 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 -4.1997 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 -4.9072 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 -4.2300 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -2.8516 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 -6.2659 -0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 4.8729 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 5.3206 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 6.1063 -2.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 6.5133 -3.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 6.1420 -3.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7907 5.3583 -3.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5557 4.9496 -2.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 6.5457 -5.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0568 3.3938 4.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8025 1.2653 4.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1710 0.6920 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0569 4.3807 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 4.9498 3.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4602 1.5244 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 3.0620 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.5580 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3434 -2.2714 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 -4.7300 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 -4.7839 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9446 -2.3256 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2457 -6.6539 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 4.7610 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 5.6167 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 6.3987 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 7.1230 -3.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 5.0677 -3.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2838 4.3395 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 7.3914 -5.3248 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 17 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 11 12 1 0 0 0 0 11 26 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 2 0 0 0 0 15 41 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 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 25 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > ZINC00895447 $$$$ ZINC00930588 -OEChem-08230709443D 58 61 0 1 0 0 0 0 0999 V2000 -1.7066 0.9023 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 1.7448 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 1.1389 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 1.9086 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 3.2861 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5603 3.8965 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 3.1217 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 5.2512 0.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 5.9850 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 7.4608 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 8.1761 -0.9589 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 9.3981 -0.6185 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 9.5341 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 8.3004 1.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 7.9652 2.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7609 7.1050 3.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 6.7725 4.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1264 7.3042 5.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9732 8.1654 4.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 8.4974 3.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 11.0233 1.6040 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 12.1740 0.2734 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4369 11.7986 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 12.3022 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 13.5249 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 13.8446 1.9341 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 14.3777 0.1923 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 15.5872 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 15.6557 2.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6437 16.8485 2.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 17.9773 1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 17.9071 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2684 16.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 19.1848 2.5514 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 0.7407 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 1.4156 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5733 -0.0585 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 0.0623 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 1.4328 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6832 3.8870 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 3.5946 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 5.7670 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 5.6953 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 6.6929 2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 6.1004 5.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3273 7.0461 6.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 8.5792 4.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 9.1701 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 12.9951 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 12.6775 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 11.3251 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 14.1543 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 14.7768 2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 16.9030 3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7987 18.7846 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 16.6608 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 19.9731 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 19.2337 3.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 9 43 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 21 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 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > ZINC00930588 $$$$ ZINC00944547 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -7.1046 0.5719 -3.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0302 1.0463 -2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 0.3806 -2.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8851 2.5430 -2.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1155 3.3349 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9815 4.7077 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6166 5.2886 -2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3913 4.4971 -3.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 3.1239 -3.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4457 7.0385 -2.5659 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1484 7.5892 -1.4605 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7462 7.3877 -3.9102 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 7.3906 -2.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 7.0659 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8564 7.3667 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 7.0493 1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 6.4234 1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 6.1219 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 6.4444 -1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 5.4576 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 4.0455 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 3.2431 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9866 1.8867 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2685 1.2822 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 2.0299 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 3.4327 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4717 4.2344 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 5.5907 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 6.2131 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 7.5693 0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4263 6.1066 2.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8146 0.8422 -4.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2096 -0.5107 -3.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0550 1.0461 -2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3202 0.7760 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8012 -0.7020 -2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4063 0.6509 -3.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9308 0.7186 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4000 2.8811 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1616 5.3265 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1104 4.9512 -4.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3407 2.5052 -4.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 7.8220 -3.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8219 7.8508 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 7.2859 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 6.2101 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0897 3.6985 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8738 1.2712 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 0.2046 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 1.5477 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 3.7725 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 6.1955 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0229 7.9676 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 6.8043 2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 43 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 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 46 1 0 0 0 0 20 29 2 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 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > ZINC00944547 $$$$ ZINC00945707 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -13.8096 10.7776 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7937 9.6351 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4840 8.3900 0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7219 7.2656 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3439 7.3606 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5640 6.2032 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1809 4.9560 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5563 4.8688 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3303 6.0181 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6856 5.9268 -0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0940 6.2984 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3710 5.2221 -0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9740 5.3125 0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2234 4.1951 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7591 3.1078 -0.1466 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7561 4.2900 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8568 3.2423 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 3.8395 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 5.1404 0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 5.4319 0.1311 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3891 6.3570 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 3.1329 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 3.5835 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 4.7018 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6322 5.1089 -2.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 4.4294 -2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 3.3400 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 2.8915 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 1.7693 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 1.3515 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 2.0171 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0824 1.5725 1.6337 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 0.4232 2.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4061 10.7819 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4633 10.6374 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2831 11.7273 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1972 9.6307 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1400 9.7753 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8712 8.3270 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5807 4.0600 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0321 3.9038 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0497 5.9719 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6185 7.2635 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5469 6.1793 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0816 2.1900 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 5.2374 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5041 5.9704 -3.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 4.7718 -3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 2.8226 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 1.2377 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 0.4881 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 0.6367 3.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 0.1746 3.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5539 -0.4183 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 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 39 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 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 44 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 45 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 20 21 1 0 0 0 0 22 31 2 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 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC00945707 $$$$ ZINC00945707 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -13.8096 10.7776 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7937 9.6351 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4840 8.3900 0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7219 7.2656 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3439 7.3606 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5640 6.2032 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1809 4.9560 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5563 4.8688 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3303 6.0181 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6856 5.9268 -0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0940 6.2984 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3710 5.2221 -0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9740 5.3125 0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2234 4.1951 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7591 3.1078 -0.1466 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7561 4.2900 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 3.2416 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5853 3.8384 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7633 5.1409 0.1476 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0137 5.4326 0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0251 5.8113 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 3.1310 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 3.5776 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 4.6927 -1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 5.0960 -2.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 4.4158 -2.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0511 3.3295 -1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 2.8849 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 1.7660 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 1.3520 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 2.0183 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 1.5775 1.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8262 0.4313 2.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4061 10.7819 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4633 10.6374 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2831 11.7273 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1972 9.6307 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1400 9.7753 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8712 8.3270 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5807 4.0600 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0321 3.9038 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0497 5.9719 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6185 7.2635 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5469 6.1793 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0819 2.1890 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 5.2287 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 5.9550 -3.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 4.7552 -3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9988 2.8115 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1056 1.2339 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 0.4911 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 0.6470 3.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7118 0.1856 3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 -0.4129 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 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 39 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 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 44 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 20 2 0 0 0 0 17 45 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 22 31 2 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 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC00945707 $$$$ ZINC00946063 -OEChem-08230709443D 56 60 0 0 0 0 0 0 0999 V2000 6.2800 2.5779 -1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 1.5607 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1274 0.8888 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9997 0.0619 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2081 0.2051 0.2365 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0845 1.1488 -0.7905 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3827 -0.4699 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5916 0.2117 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7466 -0.4551 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7015 -1.8026 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4999 -2.4853 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3406 -1.8228 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6745 -0.8486 1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6841 1.0554 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 2.2779 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6909 1.9985 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 0.6377 0.9560 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7254 0.1305 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 0.0799 0.6927 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6177 2.9816 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 4.1719 1.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3668 2.5636 1.4001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 3.4996 1.5999 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8642 3.0963 1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9374 4.0781 2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3010 3.6422 2.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6297 2.2845 2.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9134 1.9197 2.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9038 2.8798 2.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6184 4.2086 2.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3057 4.6210 2.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9732 5.9839 2.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7000 6.3720 2.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 5.4462 1.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 5.8790 1.7313 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2882 3.5620 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8874 2.6012 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2561 2.3062 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6282 1.2631 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6865 0.0755 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6066 -2.3227 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4679 -3.5377 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4024 -2.3565 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4473 -1.8462 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5298 -0.9002 2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8110 -0.4579 2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4415 3.2604 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 1.6147 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0788 2.0398 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8706 1.5305 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1657 0.8721 2.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9135 2.5656 3.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3967 4.9417 3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7385 6.7314 2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 7.4261 2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 5.9923 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 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 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 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 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 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 47 1 0 0 0 0 16 17 1 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 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 35 56 1 0 0 0 0 M END > ZINC00946063 $$$$ ZINC00959079 -OEChem-08230709443D 51 53 0 0 0 0 0 0 0999 V2000 -1.1842 6.1864 -3.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 5.3735 -3.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3245 3.9868 -3.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4176 3.2414 -4.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5404 3.8801 -4.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5772 5.2603 -4.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4896 6.0067 -4.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5402 7.7396 -4.4851 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1868 3.3426 -3.3366 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 2.0742 -2.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 1.5267 -2.8159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 1.3499 -2.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 1.9753 -2.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 1.2942 -2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 -0.0140 -1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0062 -0.6397 -1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 0.0346 -2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -0.6821 -1.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6069 0.0204 -1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7354 -0.8735 -1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5016 -2.0014 -0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0043 -0.4199 -1.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0533 -1.2509 -0.6627 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2599 -0.7801 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4756 0.6666 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7565 1.2076 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9527 2.5610 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8813 3.3859 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6073 2.8520 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4008 1.5003 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0802 4.7189 0.1218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 6.3490 -4.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5306 7.1479 -3.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6623 5.6502 -2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3896 2.1631 -4.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3904 3.3005 -5.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 5.7571 -5.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 3.8087 -3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 2.9916 -2.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 1.7770 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 -1.6563 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -0.4521 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7626 0.3115 -2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 0.9116 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1912 0.4820 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1060 -1.4482 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5907 0.5664 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9416 2.9805 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7772 3.4970 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4100 1.0859 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2911 4.9721 1.0310 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 35 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 37 1 0 0 0 0 7 8 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 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 40 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 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 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 45 1 0 0 0 0 23 24 2 3 0 0 0 24 25 1 0 0 0 0 24 46 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 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 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 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC00959079 $$$$ ZINC00959080 -OEChem-08230709443D 51 53 0 0 0 0 0 0 0999 V2000 -1.4687 6.0921 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 5.4336 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 4.1485 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 3.5432 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8288 4.2219 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9413 5.5032 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8528 6.1101 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9984 7.7192 0.9781 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 3.4633 0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3034 2.1157 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3489 1.4948 0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3936 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 2.1053 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 1.4278 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 0.0380 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 -0.6736 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -0.0037 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -0.6260 -0.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 0.1670 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9773 -0.7362 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8331 -1.9407 -0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2162 -0.2058 -0.1437 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3374 -1.0454 -0.1696 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5304 -0.5346 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7102 -1.4182 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5465 -2.8060 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6522 -3.6279 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9280 -3.0790 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0955 -1.7002 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9956 -0.8704 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0152 -3.8932 -0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 6.6394 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8191 6.7830 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 5.3302 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5424 2.5425 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6798 3.7512 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8801 6.0318 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4887 3.9579 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 3.1852 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 1.9771 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 -1.7535 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 -0.5573 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7729 0.8027 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 0.7894 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3315 0.7573 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6588 0.5377 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5550 -3.2336 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5266 -4.7006 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0894 -1.2777 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1269 0.2015 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3451 -4.1349 0.5882 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 35 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 37 1 0 0 0 0 7 8 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 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 40 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 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 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 45 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 46 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 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 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 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC00959080 $$$$ ZINC00968800 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 -3.0478 11.6259 3.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 12.3283 4.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2294 12.6124 3.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4291 12.1985 2.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4400 11.4913 1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2486 11.2080 2.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6590 11.0352 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2407 9.6906 0.1001 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5852 9.3765 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7397 10.1311 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9652 9.5025 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0507 8.1194 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9146 7.3544 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6659 7.9756 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3980 7.5070 0.1846 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5580 8.5124 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8099 8.3670 0.3803 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 6.5667 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 6.1972 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 7.0658 0.6673 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 4.9017 0.7256 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5114 4.5582 0.8657 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 3.3103 0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2783 2.9491 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 1.6068 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 1.2730 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9550 2.2672 1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 3.6026 1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 3.9505 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 5.2573 1.0451 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2644 1.9298 1.4991 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9226 12.5613 1.3688 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1169 11.4041 3.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8803 12.6551 5.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0026 13.1614 3.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 10.6598 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 11.0170 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3385 11.7237 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6799 11.2084 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8638 10.0913 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0157 7.6388 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9884 6.2779 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 6.1161 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2117 6.2003 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5162 4.2072 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 2.5370 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9026 0.8317 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2737 0.2352 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3502 4.3712 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7224 5.6790 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7194 1.7893 0.6575 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 36 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 16 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 39 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 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 45 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 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC00968800 $$$$ ZINC00985610 -OEChem-08230709443D 61 65 0 1 0 0 0 0 0999 V2000 8.6948 3.1230 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7177 1.5949 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3779 1.0999 0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2199 -0.2489 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3303 -1.0779 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1679 -2.4489 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8991 -2.9967 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 -2.1762 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 -0.8003 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8501 0.0087 -0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 0.4955 -1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0657 0.2825 -2.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1808 1.2884 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7376 1.7945 -2.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5748 2.5345 -2.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 2.7760 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2818 2.2775 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4426 1.5355 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3765 -3.3488 -0.1390 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2842 -2.7466 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3355 -4.2881 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5507 -4.0203 2.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4093 -5.1508 3.0583 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1004 -6.1678 2.1417 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9384 -7.1295 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0605 -5.6197 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8041 -6.2023 -0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0934 -5.4969 -1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3705 -4.1741 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6688 -3.5325 -2.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9055 -3.0236 -3.6342 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1076 -6.1611 -2.6021 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8806 -2.6972 2.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6860 -1.8028 2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9854 -0.5717 2.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4964 -0.2297 4.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7011 -1.1161 4.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3908 -2.3475 4.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8310 1.1139 4.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1883 3.5208 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1630 3.4364 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7168 3.5006 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2243 1.1972 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2495 1.2816 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3225 -0.6527 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -4.0685 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7973 -2.6069 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 1.6074 -3.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 2.9266 -3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 3.3601 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 2.4699 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 1.1473 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3125 -5.6808 -3.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9127 -7.1108 -2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0717 -2.0706 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6056 0.1242 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3219 -0.8439 5.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7691 -3.0386 4.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7490 1.0349 5.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9697 1.8412 3.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0164 1.4374 5.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 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 45 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 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 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 29 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 33 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 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 3 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 39 59 1 0 0 0 0 39 60 1 0 0 0 0 39 61 1 0 0 0 0 M END > ZINC00985610 $$$$ ZINC00985610 -OEChem-08230709443D 61 65 0 1 0 0 0 0 0999 V2000 8.6958 3.1230 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7185 1.5949 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3786 1.1001 0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2205 -0.2487 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3308 -1.0778 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1682 -2.4488 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8993 -2.9965 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -2.1758 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 -0.8000 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8507 0.0092 -0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 0.4960 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0662 0.2829 -2.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 1.2891 -1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7383 1.7952 -2.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 2.5353 -2.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 2.7769 -1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2826 2.2784 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 1.5362 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3767 -3.3488 -0.1390 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2845 -2.7467 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3357 -4.2881 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5510 -4.0203 2.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4096 -5.1509 3.0583 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1009 -6.1679 2.1416 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5060 -5.2638 4.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0608 -5.6198 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8045 -6.2024 -0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0935 -5.4969 -1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3704 -4.1740 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6685 -3.5324 -2.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9050 -3.0234 -3.6342 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1076 -6.1610 -2.6022 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8810 -2.6973 2.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6865 -1.8030 2.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9861 -0.5719 2.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4972 -0.2299 4.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7018 -1.1162 4.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3913 -2.3475 4.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8320 1.1137 4.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1893 3.5209 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1640 3.4365 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7178 3.5005 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2251 1.1972 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2502 1.2816 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3230 -0.6527 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7767 -4.0682 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7976 -2.6064 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 1.6080 -3.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 2.9275 -3.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 3.3611 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 2.4708 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 1.1480 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3124 -5.6807 -3.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9129 -7.1108 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0721 -2.0708 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6063 0.1239 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3227 -0.8439 5.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7696 -3.0386 4.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7500 1.0346 5.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9707 1.8410 3.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0174 1.4373 5.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 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 45 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 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 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 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 33 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 3 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 39 59 1 0 0 0 0 39 60 1 0 0 0 0 39 61 1 0 0 0 0 M END > ZINC00985610 $$$$ ZINC00985611 -OEChem-08230709443D 61 65 0 1 0 0 0 0 0999 V2000 7.3206 0.4703 2.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9007 0.8976 2.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2259 1.3855 3.3984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.8089 3.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 1.7503 1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0459 2.1864 1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 2.6713 2.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9205 2.7269 4.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 2.2965 4.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 2.3509 5.5526 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 3.3916 5.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 4.2739 4.9708 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3738 3.4601 7.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 2.4507 8.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9356 2.5178 9.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7767 3.5883 9.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9199 4.5951 8.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2243 4.5375 7.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 2.1276 0.4603 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1346 1.8142 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8563 3.4846 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 4.6444 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 5.5907 -0.4999 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6249 5.0552 -0.2828 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4915 5.5446 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 3.7639 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 2.8405 0.3886 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 1.5495 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 1.1506 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 -0.2510 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 -1.3629 0.5908 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 0.5844 0.4697 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 4.7862 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 5.9326 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 6.0565 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7657 5.0504 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1437 3.9129 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 3.7759 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2615 5.1939 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8627 1.3259 3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 -0.3177 3.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8354 0.0981 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 0.0420 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 1.6856 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8997 1.3676 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 3.0070 2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3616 3.1060 4.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 1.6169 7.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8281 1.7355 9.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3242 3.6380 10.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5781 5.4278 8.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3370 5.3240 6.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 -0.3529 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9507 0.8398 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 6.7208 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5106 6.9426 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 3.1303 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 2.8870 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5088 5.6789 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6329 5.7986 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7248 4.2078 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 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 45 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 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 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 29 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 33 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 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 3 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 39 59 1 0 0 0 0 39 60 1 0 0 0 0 39 61 1 0 0 0 0 M END > ZINC00985611 $$$$ ZINC00985611 -OEChem-08230709443D 61 65 0 1 0 0 0 0 0999 V2000 7.3175 0.4740 2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 0.9006 2.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 1.3879 3.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9391 1.8106 3.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 1.7520 1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0434 2.1874 1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 2.6717 2.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 2.7273 4.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 2.2976 4.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7963 2.3520 5.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 3.3931 5.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7401 4.2757 4.9809 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3605 3.4617 7.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2148 2.4521 8.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9187 2.5193 9.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7588 3.5902 9.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9032 4.5973 8.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 4.5396 7.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4004 2.1285 0.4636 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1363 1.8157 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 3.4853 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 4.6456 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 5.5906 -0.5004 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6249 5.0550 -0.2836 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 6.5284 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 3.7637 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 2.8403 0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 1.5490 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 1.1509 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 -0.2505 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 -1.3622 0.5931 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0141 0.5832 0.4657 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 4.7882 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 5.9348 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0188 6.0595 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 5.0539 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 3.9162 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7762 3.7784 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 5.1983 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8584 1.3298 3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2712 -0.3142 3.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8342 0.1022 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3573 0.0448 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9445 1.6888 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8990 1.3697 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 3.0068 2.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3525 3.1059 4.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 1.6179 7.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8103 1.7368 9.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3045 3.6400 10.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5606 5.4303 8.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3236 5.3263 6.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 -0.3539 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9496 0.8380 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 6.7226 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5083 6.9458 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7342 3.1340 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2928 2.8893 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5111 5.6836 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6317 5.8030 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7260 4.2124 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 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 45 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 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 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 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 33 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 3 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 39 59 1 0 0 0 0 39 60 1 0 0 0 0 39 61 1 0 0 0 0 M END > ZINC00985611 $$$$ ZINC00987195 -OEChem-08230709443D 63 67 0 1 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 -1.4983 -1.8481 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3852 -2.6774 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 -4.0474 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 -4.5990 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9395 -3.7640 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 -2.3947 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 -6.0728 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 -6.9949 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 -8.2449 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 -8.1117 0.3552 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 -8.8566 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9518 -6.7439 0.6080 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1026 -9.3676 -0.9314 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 -9.2564 -1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -8.0759 -1.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 -6.7516 -1.5205 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7173 -6.0737 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3707 -6.1510 -2.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 -6.8357 -3.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 -6.2865 -4.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 -5.0523 -5.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2476 -4.3658 -4.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 -4.9193 -3.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 -3.1540 -4.8123 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -2.5067 -3.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4982 -4.5129 -6.4598 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -5.2739 -7.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 -4.5235 -8.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7641 -3.6441 -8.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0332 -2.9518 -9.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2415 -3.1470 -10.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 -4.0319 -10.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 -4.7192 -9.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5064 -2.4743 -12.0129 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -8.0827 -2.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0897 -8.0881 -2.7476 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 -10.4092 -1.7128 N 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 0.6063 -2.2494 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 -4.6921 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -4.1886 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6385 -1.7471 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6232 -7.7997 -3.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 -6.8214 -5.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 -4.3884 -2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 -1.5516 -4.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 -2.3364 -2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 -3.1385 -3.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 -6.2366 -7.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 -5.4345 -6.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 -3.4951 -7.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8631 -2.2618 -9.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5594 -4.1847 -11.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0777 -5.4092 -9.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -11.2716 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 -10.3614 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 19 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 40 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 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 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 38 39 3 0 0 0 0 40 62 1 0 0 0 0 40 63 1 0 0 0 0 M END > ZINC00987195 $$$$ ZINC00987195 -OEChem-08230709443D 63 67 0 1 0 0 0 0 0999 V2000 0.0005 1.5212 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 -0.0087 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 -0.5007 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 -1.8498 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3743 -2.6812 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -4.0509 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -4.6000 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9308 -3.7628 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7629 -2.3939 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -6.0734 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 -6.9952 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -8.2438 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7789 -8.1098 0.3349 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 -6.3439 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 -6.7427 0.5958 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1141 -9.3662 -0.9473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1249 -9.2592 -1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -8.0804 -1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 -6.7520 -1.5157 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7218 -6.0769 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 -6.1469 -2.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 -6.8276 -3.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 -6.2742 -4.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 -5.0399 -5.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 -4.3575 -4.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 -4.9151 -3.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 -3.1456 -4.7974 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -2.5026 -3.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 -4.4965 -6.4493 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 -5.2534 -7.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6885 -4.4989 -8.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7522 -3.6172 -8.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0195 -2.9212 -9.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 -3.1148 -10.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 -4.0020 -10.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8973 -4.6930 -9.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 -2.4384 -11.9974 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 -8.0921 -2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 -8.1013 -2.7194 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 -10.4148 -1.7259 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0239 1.8965 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 1.8857 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 1.8712 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5281 -0.3587 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 -0.3732 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -2.2551 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 -4.6973 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9246 -4.1854 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6258 -1.7446 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -7.7916 -3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 -6.8060 -5.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 -4.3874 -2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 -1.5470 -4.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 -2.3340 -2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -3.1366 -3.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9465 -6.2163 -7.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3224 -5.4137 -6.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3721 -3.4695 -7.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8480 -2.2294 -9.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 -4.1535 -11.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -5.3848 -9.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 -11.2760 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 -10.3702 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 40 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 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 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 38 39 3 0 0 0 0 40 62 1 0 0 0 0 40 63 1 0 0 0 0 M END > ZINC00987195 $$$$ ZINC00988967 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -2.3752 0.0589 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -0.7015 0.0099 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 -0.0167 1.3814 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 2.0888 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 1.4170 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 0.0349 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 -0.6803 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 -2.0400 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 -2.6664 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 -4.1636 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 -4.8570 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 -6.2298 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 -6.9104 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 -6.2177 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 -4.8443 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 3.5957 0.0104 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1172 3.9481 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 4.1082 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 4.0851 2.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 4.6460 3.2817 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 5.0408 2.4107 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 5.4927 2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 4.7034 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 4.8819 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 4.7072 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 4.1219 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 3.9962 -2.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 3.8965 -3.4977 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 5.1500 -2.3289 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 3.5282 3.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 3.6385 2.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 3.1149 2.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 2.4906 4.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 2.3826 4.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 2.8983 4.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 0.6825 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 0.6920 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 -0.6179 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9087 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 1.9733 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 -0.4875 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0692 -2.3594 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 -2.3684 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3683 -4.3257 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0781 -6.7709 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9172 -7.9833 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 -6.7495 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -4.3031 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 5.0387 -3.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5028 5.5742 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 4.1293 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 3.1962 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 2.0863 4.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0176 1.8942 5.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 2.8141 4.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 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 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 27 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 31 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 3 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC00988967 $$$$ ZINC00988967 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -2.3749 0.0586 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1651 -0.7017 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.0043 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3812 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 2.0887 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 1.4170 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 0.0349 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -0.6804 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 -2.0401 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 -2.6664 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 -4.1636 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 -4.8570 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 -6.2299 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 -6.9104 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 -6.2177 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2649 -4.8443 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 3.5956 0.0104 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1172 3.9479 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 4.1081 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 4.0850 2.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 4.6463 3.2817 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 5.0413 2.4106 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4342 4.7692 4.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1019 4.7037 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 4.8823 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 4.7074 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 4.1217 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 3.9957 -2.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 3.8958 -3.4977 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 5.1503 -2.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 3.5280 3.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9618 3.6382 2.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 3.1146 2.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 2.4902 4.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 2.3823 4.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1872 2.8981 4.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 0.6822 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 0.6917 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2293 -0.6183 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 1.9085 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 1.9733 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3505 -0.4875 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 -2.3594 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 -2.3684 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 -4.3258 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 -6.7710 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9179 -7.9833 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 -6.7495 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3172 -4.3031 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 5.0388 -3.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 5.5747 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 4.1291 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 3.1958 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0831 2.0859 4.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 1.8939 5.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 2.8139 4.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 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 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 17 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 31 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 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 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 3 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC00988967 $$$$ ZINC00988968 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 5.4670 -0.0935 1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9072 0.4008 2.6341 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 1.0761 2.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 1.2588 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 1.9459 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 2.4570 2.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9297 2.2734 3.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 1.5856 3.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 1.4093 4.9039 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 1.9595 6.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 1.6674 7.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 0.5098 8.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3277 0.2394 9.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2915 1.1318 9.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5273 2.2922 8.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 2.5599 7.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2777 2.1436 -0.1244 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9185 1.7400 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 3.6124 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 4.6197 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 5.7537 -0.7863 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 5.4951 -0.5795 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7964 6.1688 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 4.1777 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 3.4614 -0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 2.1172 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 1.4434 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0863 0.0129 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 -1.1219 -0.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 1.3907 -0.1484 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4349 4.4445 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 5.3821 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6702 5.2114 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1715 4.1178 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3105 3.1866 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 3.3447 -1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4023 -0.6108 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 -0.7864 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6586 0.7397 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 0.8641 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 2.9973 2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 2.6698 4.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 3.0379 5.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0519 1.5119 6.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8399 -0.1852 7.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1438 -0.6673 9.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8606 0.9223 10.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2803 2.9894 9.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 3.4664 7.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 0.4219 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 1.8460 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9161 6.2389 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3469 5.9355 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2391 3.9906 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7073 2.3345 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 2.6175 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 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 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 27 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 31 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 3 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC00988968 $$$$ ZINC00988968 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 5.4663 -0.0925 1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9055 0.4018 2.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 1.0769 2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 1.2594 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9308 1.9463 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 2.4574 2.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 2.2740 3.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 1.5864 3.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 1.4103 4.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 1.9605 6.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 1.6686 7.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5903 0.5110 8.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 0.2408 9.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2845 1.1334 9.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5207 2.2938 8.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7937 2.5613 7.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2778 2.1438 -0.1231 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9193 1.7403 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 3.6126 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 4.6200 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 5.7537 -0.7864 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 5.4951 -0.5796 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 6.6451 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 4.1777 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 3.4614 -0.0648 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2293 2.1171 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 1.4434 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 0.0129 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 -1.1219 -0.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3936 1.3904 -0.1499 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4352 4.4450 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3064 5.3828 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6701 5.2123 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1721 4.1187 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3116 3.1873 -1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 3.3452 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4015 -0.6097 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 -0.7856 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 0.7406 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 0.8647 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 2.9976 2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 2.6704 4.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 3.0389 5.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 1.5127 6.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 -0.1841 7.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 -0.6659 9.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 0.9240 10.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2733 2.9911 9.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9782 3.4678 7.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 0.4216 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 1.8455 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 6.2395 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3464 5.9365 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2398 3.9916 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7089 2.3352 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 2.6179 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 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 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 17 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 31 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 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 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 3 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC00988968 $$$$ ZINC01045505 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -0.3595 -7.2429 -1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 -7.5382 -2.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3531 -6.5792 -3.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 -5.3250 -2.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5887 -5.0416 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 -5.9963 -1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 -5.6791 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4877 -5.0889 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 -5.9189 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7385 -5.3856 -1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8607 -4.0044 -1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 -3.1730 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -3.7196 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0330 -3.4685 -1.9789 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6571 -2.5656 -1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3603 -2.4149 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6650 -3.4193 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3836 -3.2733 2.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7930 -2.1336 2.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4909 -1.1307 2.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7775 -1.2692 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8900 -0.0158 2.8563 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5123 -1.9950 4.1806 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1685 -6.8670 -4.4584 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 -7.8249 -4.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 -8.2797 -3.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 -7.4777 -1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 -7.9086 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3513 -9.1324 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5695 -9.9346 -1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 -9.5129 -2.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 -11.1329 -1.5249 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 -9.5492 0.6832 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 -7.9849 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 -8.5100 -3.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 -4.5787 -3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 -4.0722 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7016 -4.9624 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 -6.5932 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4579 -6.9868 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5698 -6.0346 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8650 -2.1045 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 -3.0776 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3921 -1.9284 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3450 -4.3069 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8429 -4.0474 2.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3184 -0.4931 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2419 0.7018 2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6677 -1.5595 4.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -8.2846 -5.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -6.5232 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5426 -7.2906 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 -10.1336 -3.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1597 -11.0852 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6682 -9.2751 0.9065 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 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 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 3 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 3 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC01045505 $$$$ ZINC01045506 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 7.1404 6.1533 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3835 4.8644 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 4.0832 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0425 4.6159 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 5.9041 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8588 6.6726 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6011 8.0816 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 9.0333 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0003 9.5970 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1573 10.4651 -1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 10.7825 -2.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8154 10.2138 -2.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 9.3436 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2096 11.6464 -3.6772 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6941 12.8400 -3.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6386 13.4406 -2.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8721 12.8419 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8264 13.4033 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5307 14.5689 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2918 15.1749 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3477 14.6155 -1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9798 16.3169 -0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4776 15.1208 1.6373 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5665 2.8036 -1.0971 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7643 1.8406 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0158 0.4653 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1147 0.1888 -2.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3481 -1.1003 -2.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4949 -2.1269 -2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3972 -1.8590 -1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1562 -0.5697 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 -2.8676 -0.8739 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7301 -3.3959 -2.4853 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9522 6.7587 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3841 4.4602 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2259 4.0188 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 6.3157 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5862 8.1547 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3122 8.3393 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8455 9.3539 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1240 10.9012 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9644 10.4546 -2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 8.9031 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1363 13.3877 -4.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 11.9374 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 12.9380 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9376 15.0837 -2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4780 17.1266 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7614 15.7600 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9150 2.0525 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7801 0.9854 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1968 -1.3126 -3.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3038 -0.3603 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 -3.0120 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3017 -3.6162 -3.3238 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 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 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 3 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC01045506 $$$$ ZINC01045507 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 7.0011 9.5957 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1585 10.4635 -1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0634 10.7810 -2.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 10.2127 -2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 9.3427 -1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7642 9.0323 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6013 8.0810 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8587 6.6718 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 6.1522 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3831 4.8634 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3320 4.0823 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 4.6150 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 5.9035 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5659 2.8027 -1.0961 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 1.8397 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0150 0.4644 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1141 0.1877 -2.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3471 -1.1012 -2.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4935 -2.1277 -2.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 -1.8599 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1552 -0.5705 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 -2.8684 -0.8728 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7281 -3.3965 -2.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2114 11.6446 -3.6776 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 12.8381 -3.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6406 13.4391 -2.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8737 12.8408 -1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8275 13.4028 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5320 14.5683 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2939 15.1736 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3499 14.6139 -1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9824 16.3152 -0.3338 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4785 15.1207 1.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8460 9.3525 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1254 10.8994 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 10.4535 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7114 8.9025 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5863 8.1544 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3122 8.3387 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9520 6.7574 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3837 4.4591 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 4.0182 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 6.3151 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9144 2.0517 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7796 0.9843 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1958 -1.3136 -3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3029 -0.3610 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 -3.0128 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2994 -3.6162 -3.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1386 13.3856 -4.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3213 11.9363 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2381 12.9379 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9401 15.0817 -2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4811 17.1252 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 15.7602 1.7511 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 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 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 3 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC01045507 $$$$ ZINC01045508 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -3.5510 8.4500 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4791 8.8876 1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0903 9.1194 2.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 8.9010 3.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8477 8.4584 2.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2399 8.2307 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 7.7475 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 6.2407 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 5.5453 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 4.1660 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 3.4715 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3299 4.1799 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3505 5.5591 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 2.1031 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.4667 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 -1.1985 -0.7219 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1772 -2.0995 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 -2.7784 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 -2.0702 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 -0.6890 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4182 -2.7393 -0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 -4.1368 -0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0048 9.5582 3.8402 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8299 10.5190 3.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8128 10.9906 4.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8677 10.4056 5.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7855 10.8530 6.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6644 11.8765 6.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6199 12.4603 5.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6992 12.0216 4.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4831 13.4623 4.8033 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5706 12.3099 7.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8493 8.2742 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5031 9.0540 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4567 9.0780 4.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 8.2887 2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 8.1229 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5081 8.1126 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 6.0836 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 3.6245 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3405 3.6491 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3048 6.1082 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 2.0193 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -0.1964 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 -2.6526 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -0.1392 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -2.9376 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 -4.5351 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7917 10.9688 2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1880 9.6064 6.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8242 10.4034 7.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6633 12.4736 3.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3150 13.1570 4.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4153 11.8404 7.2697 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 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 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC01045508 $$$$ ZINC01055577 -OEChem-08230709443D 48 51 0 0 0 0 0 0 0999 V2000 -4.4374 -7.3680 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -6.1933 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1277 -5.1531 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7481 -5.2879 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2236 -6.4731 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0703 -7.5078 -1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -4.1762 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 -2.8945 -0.3613 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 -2.1755 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 -2.9943 0.3925 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5729 -4.3004 0.1826 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 -5.4923 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 -6.5578 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1862 -7.7341 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 -7.8475 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 -6.7864 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 -5.6095 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 -0.6999 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 -0.0382 -0.2245 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 -0.0878 0.5566 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 1.3108 0.6171 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 1.9006 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 3.3711 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 4.0086 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4987 5.3851 1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 6.1440 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 5.5205 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 4.1360 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 3.5238 0.2549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 6.2683 0.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 7.5009 1.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0677 6.2434 2.2299 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.0962 -8.1794 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0322 -6.0901 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 -4.2367 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1569 -6.5819 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6652 -8.4273 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 -6.4683 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 -8.5647 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 -8.7670 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1678 -6.8781 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 -4.7813 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 -0.6156 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 1.3130 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 3.4227 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5844 3.3234 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 6.5079 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 7.9167 0.4759 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 37 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 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 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 40 1 0 0 0 0 16 17 1 0 0 0 0 16 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 22 2 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 32 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > ZINC01055577 $$$$ ZINC01068271 -OEChem-08230709443D 49 52 0 0 0 0 0 0 0999 V2000 -7.4105 5.5928 0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4116 4.0911 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5327 3.3683 1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5332 1.9895 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4131 1.3273 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2885 2.0398 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2823 3.4298 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0765 4.2011 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9005 3.5049 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 4.2154 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8657 5.6750 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 6.4767 -1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 7.8341 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 8.4314 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2108 7.6801 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1054 6.2767 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1467 5.5150 -0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 8.8294 -1.5778 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 3.5256 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 4.1717 -1.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4701 2.1805 -1.1591 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 1.5233 -1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 2.0940 -2.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 1.4400 -2.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 0.2176 -1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 -0.3537 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 0.2955 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 -0.6138 -2.1568 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 0.3833 -2.5352 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8738 -1.4803 -1.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 -1.5826 -3.4815 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6398 6.0388 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1629 5.8970 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4279 5.9289 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4100 3.8800 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4111 1.4277 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4190 0.2505 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4149 1.5219 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 2.4258 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 6.0242 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2171 9.5078 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1447 8.1587 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 1.6683 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5017 3.0484 -2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 1.8838 -3.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 -1.3083 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7446 -0.1508 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 -1.6036 -3.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -2.1292 -3.8101 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 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 39 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 40 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 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 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 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 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > ZINC01068271 $$$$ ZINC01068642 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 0.3594 11.7058 1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 10.4433 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 10.2608 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 11.3590 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 12.6204 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 12.7926 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 13.6915 -0.9297 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8775 9.0098 -0.0659 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 8.0587 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 8.3932 2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 8.0963 3.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 8.4127 4.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 9.0235 4.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 9.3225 4.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2666 9.0070 2.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 9.2948 1.8586 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 8.0924 5.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 6.7106 6.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 5.6144 5.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 4.3419 5.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 4.1543 7.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 5.2620 7.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 6.5441 7.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0132 5.0761 8.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 5.6046 10.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 6.5885 10.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9491 7.8405 9.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 8.8297 9.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 8.5863 9.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 7.3448 10.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 6.3429 10.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8038 7.1116 11.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 2.9052 7.5298 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 11.8458 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 9.5967 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 11.2245 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 13.7784 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 14.1305 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 7.0251 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 7.6202 2.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4562 9.2672 5.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 9.7987 4.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5565 10.2205 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 8.8205 6.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 8.1321 4.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 5.7551 4.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 3.4923 5.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 7.4020 7.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9275 4.5017 8.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 8.0338 9.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 9.7972 9.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 9.3647 9.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 5.3755 10.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4393 6.7650 10.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 2.4829 7.8353 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 8 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 7 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 9 39 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 40 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 3 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC01068642 $$$$ ZINC01068644 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 3.7101 -0.6888 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5049 -0.0176 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3019 1.0749 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 1.4789 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5268 0.8008 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7192 -0.2838 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5220 1.1935 -1.7238 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 1.7430 0.0008 N 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 -1.2957 1.7936 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 1.0822 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 1.7616 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7172 3.1468 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 3.8622 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 3.1966 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 3.8983 0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9956 0.9942 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4207 0.7306 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0079 -0.4268 2.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 -0.6777 3.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1921 0.2244 4.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6176 1.3955 3.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2226 1.6393 2.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4728 2.3606 4.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8386 2.1293 5.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6347 3.0276 6.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3579 4.3949 5.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1630 5.2973 6.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2443 4.8531 7.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5279 3.4960 7.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7298 2.5815 6.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5926 3.0656 8.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5688 -0.0239 5.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8658 -1.5335 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 -0.3368 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1677 2.3202 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6605 -0.8132 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4984 0.7652 -2.5905 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 -2.4903 0.0022 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6615 3.6708 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 4.9420 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1759 4.1102 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7641 1.5779 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 0.0460 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3830 -1.1354 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0558 -1.5803 3.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5453 2.5383 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7981 3.2610 3.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5143 4.7453 5.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9483 6.3542 6.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8710 5.5643 7.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9516 1.5261 6.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4155 3.0072 7.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3961 -0.5185 5.4316 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 8 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 7 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 39 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 40 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC01068644 $$$$ ZINC01073346 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 -0.1138 1.1410 -2.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 1.6270 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 1.1203 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 1.5989 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 2.8074 1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0341 3.2534 2.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 2.4781 3.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3888 1.2586 2.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7496 0.8256 1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 2.9487 4.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 4.1804 5.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 4.6319 6.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0114 3.7791 7.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7044 4.1488 8.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6676 3.3240 8.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9708 2.1174 8.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3166 1.7277 6.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3155 2.5526 6.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6602 2.1991 5.2677 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 5.9232 7.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 6.3444 8.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 6.6327 6.5849 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 7.9117 7.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 8.4978 6.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 8.2007 6.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 8.7349 6.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 9.5734 5.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8812 9.8747 4.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 9.3371 5.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 10.2577 4.3192 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6467 9.3881 4.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1134 10.5735 3.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9107 11.6962 5.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 1.5236 -2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0936 0.0513 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 1.5020 -3.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8396 1.2444 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8393 2.7168 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 0.0305 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 1.5028 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 3.4049 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7549 4.1991 3.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 0.6537 3.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0238 -0.1191 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 4.7718 4.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 5.0817 8.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2026 3.6097 9.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7380 1.4809 8.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 0.7892 6.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0557 6.2966 5.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 8.5996 7.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 7.7515 8.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 7.5486 7.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 8.4992 6.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7309 10.5298 3.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 9.5725 5.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 12.0018 5.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6524 12.2332 4.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 3 40 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 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 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 43 1 0 0 0 0 9 44 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 45 1 0 0 0 0 12 13 1 0 0 0 0 12 20 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 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 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 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > ZINC01073346 $$$$ ZINC01073446 -OEChem-08230709443D 61 64 0 0 0 0 0 0 0999 V2000 -10.2682 5.5546 -4.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9504 4.7887 -4.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7817 5.7757 -4.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4837 5.0213 -4.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9500 4.7812 -5.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7622 4.0901 -5.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0998 3.6342 -4.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6451 3.8745 -3.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8309 4.5713 -3.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8231 2.8911 -4.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 2.4443 -3.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 1.7484 -3.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 1.5240 -4.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7392 0.8272 -5.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 0.6356 -6.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4768 1.1193 -7.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 1.7963 -7.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 2.0141 -6.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 2.6739 -5.8659 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 1.2584 -2.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 0.5632 -2.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.5828 -1.1789 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 1.0975 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 1.6053 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 1.1061 2.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 -0.1002 3.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 -0.5602 4.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 0.1904 4.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 1.3992 4.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 1.8571 3.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 -0.3938 6.1544 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 -1.8062 6.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 0.2319 6.1494 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 0.1866 7.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2770 6.1013 -3.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3656 6.2567 -4.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1008 4.8514 -4.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9416 4.2420 -5.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8530 4.0865 -3.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7906 6.3224 -3.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8791 6.4779 -4.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4640 5.1349 -6.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3467 3.9026 -6.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1386 3.5197 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2522 4.7616 -2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 2.6402 -2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 0.4473 -4.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 0.1018 -6.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 0.9546 -8.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 2.1646 -8.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 2.1376 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.0075 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 1.4646 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 2.6953 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 1.2382 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 -0.6849 2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -1.5048 4.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 1.9856 4.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3161 2.8015 2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 0.7393 7.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -0.0261 8.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 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 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 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 46 1 0 0 0 0 12 13 1 0 0 0 0 12 20 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 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 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 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 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 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 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 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > ZINC01073446 $$$$ ZINC01074069 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -4.7420 1.5066 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7811 0.0047 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9727 -0.6526 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0318 -2.0400 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8943 -2.7792 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6526 -2.1361 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 -0.7240 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 -0.1073 0.1258 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 -0.7643 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2245 -2.1617 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4061 -2.8879 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4064 -4.3622 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 -4.9655 -0.2934 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 -5.0368 -0.2382 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 -6.4970 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 -7.0089 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 -8.5110 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 -9.2959 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1695 -10.6738 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2012 -11.2668 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 -10.4819 -1.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -9.1040 -1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1996 -13.0231 -0.8412 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 -13.5261 0.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3183 -13.3264 -2.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 -13.5160 -0.8387 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -0.0010 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 -0.3897 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 0.3241 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3737 1.4242 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 1.8155 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1311 1.1089 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 1.6006 -1.8800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8046 1.9511 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5841 1.8455 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 1.8094 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8874 -0.0890 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9904 -2.5367 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9518 -3.8545 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 -2.6676 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -4.5553 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 -6.9293 0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 -6.7866 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7398 -6.5766 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 -6.7193 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 -8.8326 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1438 -11.2870 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 -10.9452 -2.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 -8.4908 -2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4926 -12.8612 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 -14.4595 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.2455 1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 0.0234 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 1.9795 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 2.6752 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 39 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 10 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 40 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 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 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 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 M END > ZINC01074069 $$$$ ZINC01086225 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 0.2180 3.9656 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 3.4062 -0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 2.0958 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 1.3682 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 0.0222 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 -0.5822 -1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9306 0.1502 -1.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 1.4873 -1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 2.2046 -1.8711 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 2.8821 -3.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 3.6184 -3.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3188 3.5657 -2.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4870 4.2375 -2.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5766 4.9703 -4.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 5.0280 -4.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 4.3518 -4.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 4.4243 -5.7068 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2327 -0.6692 -2.8710 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 -0.7581 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -2.0540 -0.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 -2.7402 -0.1106 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 -4.0713 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 -4.6768 -0.4971 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 -4.7940 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 -4.0988 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 -4.7791 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -6.1542 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 -6.8486 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -6.1740 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 -8.1918 -0.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -6.8199 -0.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 -4.1037 0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 5.0142 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 3.8884 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 3.4210 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 1.8404 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7537 -1.6225 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 2.1553 -3.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 3.5929 -3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2480 2.9968 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3288 4.1933 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4884 5.4981 -4.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5694 5.6011 -5.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 -0.2517 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8037 -2.2573 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -3.0314 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 -6.7130 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 -8.4419 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2987 -6.8744 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2497 -3.7700 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 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 19 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 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 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 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 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 19 20 2 3 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 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 32 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > ZINC01086225 $$$$ ZINC01093281 -OEChem-08230709443D 57 60 0 1 0 0 0 0 0999 V2000 -7.6400 15.0258 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7330 13.9283 0.7405 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.0543 13.9179 1.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6180 14.1458 1.5941 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5077 12.4052 0.1309 N 0 0 3 0 0 0 0 0 0 0 0 0 -8.6414 11.6652 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6566 11.8273 -1.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4900 12.7618 -2.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5010 12.9136 -3.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6854 12.1244 -4.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8557 11.1863 -4.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8408 11.0372 -2.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7991 9.8585 -1.9824 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2423 11.8286 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1697 12.4872 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9163 11.9195 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7206 10.6800 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8010 10.0187 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0509 10.5942 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 10.0685 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 10.6427 -0.3094 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 8.8736 0.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 8.2927 0.8246 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 7.1402 1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 6.5308 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 5.2356 2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 4.5354 2.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 3.3272 3.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 2.7844 3.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 3.4389 2.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1255 4.6839 2.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 5.3891 1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 6.5924 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6867 7.1760 0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 8.3804 0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4996 14.8500 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6420 16.0637 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7224 14.8232 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5448 10.6087 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5705 12.0538 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1303 13.3756 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1498 13.6461 -4.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6971 12.2409 -5.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2192 10.5694 -4.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3215 13.4448 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 12.4311 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 9.0590 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8850 10.0858 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 8.4158 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5695 6.6304 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 4.9478 2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 2.7859 3.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 1.8279 3.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 3.0034 2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1706 4.9696 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 7.1109 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 9.1365 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 6 40 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 41 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 35 57 1 0 0 0 0 M END > ZINC01093281 $$$$ ZINC01116389 -OEChem-08230709443D 54 57 0 1 0 0 0 0 0999 V2000 -9.8044 7.2252 7.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1803 6.7627 5.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1911 5.9257 5.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1079 5.8214 4.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0975 6.5687 3.7858 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5771 7.1007 4.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9317 5.0706 3.3157 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6792 5.0733 1.6791 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.5586 6.4344 1.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6516 4.2029 1.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1092 4.3264 1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0203 2.9603 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7912 2.3718 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6438 3.1536 0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7358 4.5245 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9686 5.1076 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3970 2.5605 0.7163 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4421 3.2350 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6933 4.3161 -0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0623 2.6460 -0.0963 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8089 2.0921 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0331 1.7148 -1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 2.1932 -2.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2976 1.3399 -3.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9804 0.0062 -3.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 -0.4733 -2.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 0.3809 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 3.9796 -0.3458 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3015 3.1542 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 1.7756 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 1.1329 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 1.8580 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 3.2295 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 3.8796 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0798 6.5336 7.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3664 8.2217 7.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6951 7.2547 7.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8981 5.4476 6.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6541 4.5454 3.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9131 2.3529 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7225 1.3049 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8448 5.1346 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0412 6.1742 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2200 1.6639 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5805 3.2344 -2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5245 1.7146 -4.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9594 -0.6612 -4.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 -1.5153 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4894 0.0062 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1541 1.2082 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 0.0621 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0975 1.3521 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0019 3.7925 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 4.9505 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 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 22 1 0 0 0 0 20 28 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 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > ZINC01116389 $$$$ ZINC01116391 -OEChem-08230709443D 54 57 0 1 0 0 0 0 0999 V2000 -13.7121 0.8025 -4.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2592 1.6799 -3.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2366 3.0317 -3.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7307 3.3484 -2.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5065 2.2053 -1.9328 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7996 1.2721 -2.6436 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5123 4.6188 -2.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9129 4.7911 -0.4707 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.6968 3.9537 0.3681 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7782 6.1871 -0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2832 4.1212 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2032 4.9334 -0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9245 4.4114 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7242 3.0690 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8115 2.2546 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0871 2.7841 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 2.5369 -0.4685 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3923 3.2889 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5665 4.4523 0.2439 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0155 2.6843 0.0479 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8455 2.0258 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 1.8919 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0787 2.5192 2.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9824 1.7915 3.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 0.4383 3.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 -0.1880 2.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6266 0.5388 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7732 4.0061 0.0477 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 3.1460 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2151 1.7565 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 1.0858 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 1.7952 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 3.1780 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 3.8554 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8636 0.5801 -5.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1194 -0.1271 -4.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4808 1.3200 -5.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5343 3.7128 -4.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7110 5.4037 -2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3596 5.9773 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0813 5.0464 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6594 1.2094 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9327 2.1523 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2799 1.6267 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2924 3.5772 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1219 2.2807 4.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 -0.1298 4.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 -1.2452 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4875 0.0496 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 1.2020 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 0.0060 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 1.2680 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 3.7287 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0529 4.9353 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 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 22 1 0 0 0 0 20 28 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 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > ZINC01116391 $$$$ ZINC01118658 -OEChem-08230709443D 62 64 0 1 0 0 0 0 0999 V2000 -0.2962 1.9210 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 2.2436 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 1.4243 1.8837 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3688 0.3662 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1174 1.8626 2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0916 1.6486 3.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 2.9203 3.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 3.1268 4.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 2.0600 5.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3772 0.7875 4.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 0.5818 3.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 2.2841 6.8132 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9053 1.4483 6.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2362 2.3879 7.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 2.4905 9.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9990 3.5260 6.7172 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 3.6949 7.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 2.4583 8.5478 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8107 4.8374 7.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0165 4.9676 8.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9156 3.9098 8.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1030 4.0399 8.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4019 5.2255 9.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5113 6.2825 9.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3198 6.1570 8.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9207 5.3895 10.3393 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.3344 4.0746 10.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7193 6.4048 11.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0432 5.9740 9.2712 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4297 5.2078 8.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6942 4.1624 7.8367 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0387 3.4063 6.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1774 3.7260 6.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9206 4.8295 6.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5235 5.5405 7.5156 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 0.8586 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 2.1699 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7559 2.5047 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 3.3060 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0417 1.9947 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 1.2789 2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 1.7003 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 2.9207 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 3.7530 3.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9559 4.1208 5.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8412 -0.0460 5.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6096 -0.4124 3.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6022 1.5015 7.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 3.2754 7.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 1.6031 9.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2978 2.5645 10.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6382 3.3770 9.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 4.2267 6.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4853 5.5694 6.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6847 2.9851 7.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8007 3.2162 8.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7475 7.2071 9.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6244 6.9828 8.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4297 6.8533 9.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4373 2.5530 6.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4792 3.1279 5.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8133 5.1054 5.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 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 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 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 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 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 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 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 54 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 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 M END > ZINC01118658 $$$$ ZINC01154831 -OEChem-08230709443D 55 59 0 0 0 0 0 0 0999 V2000 -0.4152 6.6005 7.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 6.5912 6.5577 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 6.7926 5.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 6.7961 4.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 7.0006 3.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 7.2015 2.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 7.2040 3.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 6.9944 4.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 7.4620 0.7471 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5734 7.9620 0.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 8.1677 0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 5.9752 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 5.1781 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 5.7553 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 4.9706 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 3.5876 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 2.9734 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 3.7748 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4355 3.1577 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 1.8020 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3939 1.0137 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 1.5766 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 2.8337 0.7155 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6626 5.6219 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1829 6.0197 1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 5.8191 2.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 6.2189 4.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2366 6.8300 4.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9655 7.0447 3.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4522 6.6452 1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1793 6.8525 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6638 6.4581 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 5.8447 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 5.4625 -1.8134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 7.5671 6.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 5.8129 6.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 6.4286 8.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 6.6396 5.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 7.0031 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 7.3660 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 6.9921 4.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 5.6579 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2778 6.8291 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 3.7555 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 1.3308 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 -0.0594 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 0.9536 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 2.6796 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4874 5.3465 2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4275 6.0595 5.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6336 7.1377 5.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9337 7.5193 3.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1494 7.3256 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2323 6.6223 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 4.5609 -2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 42 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 43 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 33 2 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC01154831 $$$$ ZINC01197277 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -0.1497 7.5216 -5.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 6.8977 -3.8539 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1294 7.7182 -2.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1497 9.0933 -2.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 9.9259 -1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 9.3898 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1165 8.0188 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1098 7.1787 -1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 5.8297 -1.3152 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 5.3471 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8402 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7832 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 -1.2190 1.7506 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 3.1328 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 10.3021 0.6384 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1166 9.7080 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 11.2013 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 10.8906 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 11.9969 0.6715 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 13.0407 0.3474 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 13.9928 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 12.5335 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 13.1531 0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 12.4881 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 11.1689 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 10.5722 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6399 10.0988 1.1506 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 13.1921 0.3277 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9587 9.5522 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 8.6898 1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 7.4446 2.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9665 7.0562 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 7.9103 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2055 9.1559 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 8.1307 -5.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 8.1542 -5.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 6.7558 -5.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 9.5146 -3.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 10.9975 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 7.6025 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 5.6958 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 5.7200 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 3.7181 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.2560 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 1.1980 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 3.6600 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 12.7413 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 14.1403 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 8.9936 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 6.7737 2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 6.0827 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6694 7.6021 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 9.8223 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 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 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 27 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 31 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 3 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC01197277 $$$$ ZINC01197277 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -0.1500 7.5225 -5.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 6.8984 -3.8547 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 7.7187 -2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 9.0938 -2.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 9.9262 -1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 9.3899 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1165 8.0189 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 7.1790 -1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 5.8300 -1.3162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 5.3471 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8402 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7833 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.7506 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 3.1328 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 10.3020 0.6381 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1165 9.7078 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 11.2013 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 10.8905 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 11.9969 0.6717 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 13.0408 0.3478 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 12.0779 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 12.5335 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 13.1532 0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 12.4881 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 11.1688 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 10.5719 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6398 10.0984 1.1501 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 13.1920 0.3282 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 9.5521 1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2233 8.6895 1.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 7.4443 2.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9666 7.0560 1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7031 7.9102 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2055 9.1559 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 8.1316 -5.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 8.1551 -5.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 6.7568 -5.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 9.5153 -3.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1664 10.9979 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 7.6024 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 5.6957 0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8194 5.7200 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 3.7182 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.2561 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 1.1980 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 3.6600 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 12.7411 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 14.1403 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2582 8.9933 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 6.7733 2.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3601 6.0824 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6694 7.6021 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 9.8224 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 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 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 17 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 31 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 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 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 3 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC01197277 $$$$ ZINC01197279 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -3.2656 2.9471 -6.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9924 2.3812 -5.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 2.3464 -4.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 2.8463 -3.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4464 2.8157 -2.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0889 2.2767 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3718 1.7763 -1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 1.8091 -2.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2763 1.3169 -3.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8800 0.7804 -1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2660 0.2864 -2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3488 1.1376 -2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6196 0.6857 -2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8088 -0.6199 -2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7267 -1.4726 -2.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4553 -1.0195 -2.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 2.2402 -0.2759 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0694 1.8500 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 3.6288 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7133 4.7186 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 5.7307 0.7494 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4141 5.3086 0.4702 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2406 5.8663 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 4.0180 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 3.1841 -0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 1.8674 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1676 1.3629 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 -0.0559 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4782 -1.1814 -0.5219 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 0.9883 -0.4643 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1873 4.7346 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9289 5.8359 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3000 5.8430 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9367 4.7645 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2047 3.6711 1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8337 3.6510 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0132 3.9824 -6.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 2.3772 -6.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 2.9131 -7.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5742 3.2642 -4.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 3.2099 -2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8733 1.3602 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2772 -0.0480 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9408 1.5568 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2014 2.1566 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4650 1.3520 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8020 -0.9737 -3.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8745 -2.4926 -3.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6099 -1.6856 -2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 0.0351 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 1.3203 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4323 6.6804 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8763 6.6944 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0092 4.7763 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7067 2.8317 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 2.7969 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 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 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 27 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 31 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 3 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC01197279 $$$$ ZINC01197279 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -3.2632 2.9474 -6.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9905 2.3816 -5.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3642 2.3468 -4.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 2.8465 -3.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 2.8159 -2.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 2.2770 -1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3713 1.7767 -1.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0136 1.8096 -2.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2754 1.3175 -3.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8796 0.7811 -1.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2655 0.2873 -2.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3483 1.1386 -2.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6190 0.6869 -2.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8082 -0.6187 -2.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7262 -1.4715 -2.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4548 -1.0186 -2.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 2.2404 -0.2766 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0698 1.8503 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9467 3.6290 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7134 4.7189 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8942 5.7286 0.7561 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 5.3051 0.4814 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 6.6401 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3621 4.0158 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 3.1814 -0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 1.8653 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 1.3631 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 -0.0551 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 -1.1801 -0.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1341 0.9846 -0.4582 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 4.7350 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 5.8364 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2999 5.8437 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9370 4.7653 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2053 3.6718 1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 3.6515 1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0107 3.9827 -6.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3482 2.3774 -6.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 2.9135 -7.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 3.2644 -4.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 3.2100 -2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8732 1.3607 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2771 -0.0473 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9406 1.5575 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2009 2.1576 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4644 1.3533 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8014 -0.9724 -3.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8740 -2.4915 -3.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6095 -1.6848 -2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9634 0.0319 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0462 1.3149 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4319 6.6809 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8760 6.6952 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0095 4.7772 1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7076 2.8325 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2638 2.7974 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 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 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 17 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 31 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 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 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 3 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC01197279 $$$$ ZINC01198796 -OEChem-08230709443D 47 50 0 0 0 0 0 0 0999 V2000 1.2079 -0.6825 -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 -0.0166 1.3754 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 2.0865 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 1.3961 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 0.0166 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 3.5659 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 4.4543 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2353 4.2318 -2.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 5.2936 -3.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 6.5942 -2.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8024 6.8368 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4369 5.7694 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 5.7016 0.6461 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6189 6.4685 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 4.3849 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1324 3.9269 2.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0359 2.7351 2.5216 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 4.8252 3.2046 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 4.3877 4.4174 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 5.2533 5.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 4.7933 6.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 5.7223 7.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 5.2878 8.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 3.9274 8.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 2.9972 8.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9351 3.4212 6.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 2.5117 5.9185 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 3.5071 10.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 5.0565 -4.4139 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3901 3.9177 -4.8037 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5213 6.0001 -5.1154 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2171 -1.7624 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -0.5556 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.9038 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 1.9406 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 -0.5189 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 3.2231 -2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 7.4238 -3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 7.8522 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2111 5.7747 3.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 6.3105 5.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 6.7801 7.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1301 6.0066 9.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5627 1.9413 8.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 2.2495 6.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3958 3.3805 10.1249 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 37 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 38 1 0 0 0 0 10 11 1 0 0 0 0 10 30 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 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 17 18 2 0 0 0 0 17 19 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 21 22 1 0 0 0 0 21 42 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 29 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC01198796 $$$$ ZINC01221204 -OEChem-08230709443D 54 58 0 0 0 0 0 0 0999 V2000 0.8840 6.5708 6.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9798 6.7936 5.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 6.7961 4.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 7.0005 3.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 7.2015 2.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 7.2038 3.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 6.9951 4.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 7.4620 0.7471 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5734 7.9620 0.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 8.1677 0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 5.9752 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0478 5.1780 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 5.7550 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3367 4.9703 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 3.5873 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 2.9731 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 3.7747 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 3.1578 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 1.8021 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 1.0136 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 1.5764 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 2.8333 0.7164 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6625 5.6215 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1825 6.0191 1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4574 5.8187 2.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9853 6.2184 4.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2359 6.8294 4.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9651 7.0440 3.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4519 6.6445 1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1793 6.8518 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6639 6.4575 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4131 5.8441 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9251 5.4620 -1.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 7.5299 7.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 6.0849 6.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 5.9366 7.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 6.6387 5.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 7.0028 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9757 7.3652 2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1328 6.9929 4.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 5.6579 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 6.8289 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 3.7556 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4999 1.3310 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 -0.0594 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 0.9533 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5924 2.6791 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4868 5.3462 2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 6.0590 5.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6327 7.1370 5.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9333 7.5185 3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1494 7.3248 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2327 6.6216 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1653 4.5604 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 40 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 41 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 42 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 32 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC01221204 $$$$ ZINC01227121 -OEChem-08230709443D 52 55 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 -1.2169 1.7446 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 3.1440 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 3.8570 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 3.1663 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 1.7810 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 3.8509 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 5.2150 0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 3.8623 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 5.1666 0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7317 5.8344 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7664 5.4380 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9678 6.1086 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1506 7.1903 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1166 7.5901 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 6.9182 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4426 7.9147 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6272 8.9930 0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8253 9.6697 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8616 9.2702 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6773 8.1867 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4765 7.5149 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0541 9.9381 0.1581 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6127 10.2500 1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8953 10.9683 1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4981 11.3048 2.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6998 11.9784 2.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3173 12.3263 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7337 12.0001 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5185 11.3251 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9408 11.0087 -1.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3471 12.3448 -1.0289 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 -2.1432 1.1893 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 1.2478 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 4.0536 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 5.6127 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4503 3.3101 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6239 4.6035 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7683 5.8005 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2591 8.4273 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1158 7.2281 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8279 9.2988 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9665 10.5065 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4770 7.8775 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3341 6.6777 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1331 9.9804 2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0212 11.0368 3.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1628 12.2368 3.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2590 12.8546 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2054 10.1465 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0926 13.2150 -1.3650 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 35 1 0 0 0 0 7 36 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 11 16 2 0 0 0 0 11 12 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 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 42 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 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 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 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 47 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 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > ZINC01227121 $$$$ ZINC01228406 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 -10.4619 7.7117 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4312 8.6097 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0948 8.2923 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1397 9.1266 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5392 10.2778 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8751 10.5940 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8326 9.7619 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1599 10.0752 -0.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8576 9.6661 -1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1770 9.2568 -2.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9263 8.6310 -2.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2926 8.2489 -3.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8867 8.4799 -5.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1238 9.0985 -5.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7796 9.4859 -4.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9953 10.0871 -4.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6995 9.3223 -6.4304 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7012 8.7871 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3016 7.6361 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9662 7.3164 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 8.1517 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 9.3042 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7464 9.6183 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 10.2019 -1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 7.8387 0.1046 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 7.6687 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 7.4382 1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 7.2496 2.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 7.0387 2.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 7.0014 1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 7.1810 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 7.4003 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 7.5772 -0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 7.1424 -0.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7770 6.9556 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0304 7.2242 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3238 8.3058 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7848 7.3995 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7995 10.9203 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1840 11.4842 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9351 9.6281 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4584 8.4476 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3277 7.7662 -3.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3823 8.1764 -6.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9539 11.0432 -4.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2627 8.5989 -6.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0413 6.9938 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6576 6.4232 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0567 10.5086 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 9.8789 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 11.2291 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 10.1470 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7385 7.6973 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 7.2735 3.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7257 6.8972 3.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 6.8316 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2472 6.7576 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 6.2605 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 9 41 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 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 45 1 0 0 0 0 17 46 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 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 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 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > ZINC01228406 $$$$ ZINC01228407 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 -2.3789 10.2019 -1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 9.3042 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7464 9.6183 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7012 8.7871 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3016 7.6361 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9662 7.3164 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 8.1517 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 7.8387 0.1046 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 7.6687 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 7.4382 1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 7.2496 2.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 7.0387 2.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 7.0014 1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 7.1810 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 7.4003 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 7.5772 -0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 7.1424 -0.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1397 9.1266 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5392 10.2778 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8751 10.5940 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8326 9.7619 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4312 8.6097 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0948 8.2923 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4619 7.7117 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1599 10.0752 -0.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8576 9.6661 -1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1770 9.2568 -2.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9263 8.6310 -2.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2926 8.2489 -3.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8867 8.4799 -5.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1238 9.0985 -5.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7796 9.4859 -4.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9953 10.0871 -4.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6995 9.3223 -6.4304 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 9.8789 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 11.2291 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 10.1470 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0567 10.5086 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0413 6.9938 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6576 6.4232 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7385 7.6973 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 7.2735 3.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7257 6.8972 3.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 6.8316 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2472 6.7576 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 6.2605 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7995 10.9203 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1840 11.4842 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7848 7.3995 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7770 6.9556 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0304 7.2242 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3238 8.3058 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9351 9.6281 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4584 8.4476 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3277 7.7662 -3.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3823 8.1764 -6.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9539 11.0432 -4.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2627 8.5989 -6.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 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 41 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 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 45 1 0 0 0 0 17 46 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 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 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 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 3 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > ZINC01228407 $$$$ ZINC01228408 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 -2.5790 8.1262 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8202 7.2765 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0577 7.8726 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2075 7.0859 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1036 5.6936 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8671 5.0954 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7149 5.8825 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 5.2893 0.1731 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2834 4.3291 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 3.6180 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 2.5834 1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 1.9229 1.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 2.2697 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 3.2883 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 3.9687 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1887 4.9678 -0.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 3.6227 -0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5390 7.7287 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6428 9.1210 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8790 9.7192 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0316 8.9322 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9263 7.5381 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6883 6.9421 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1674 6.6885 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2601 9.5253 -0.4268 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4654 10.4801 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8076 11.0611 -1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0322 12.0859 -2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2916 12.6269 -2.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3407 12.1625 -1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1348 11.1494 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8708 10.5881 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6665 9.5908 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1701 10.6996 -0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 8.3366 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 9.0633 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 7.5932 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1393 8.9495 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9940 5.0860 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7867 4.0185 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0604 4.0565 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 2.3055 2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6002 1.1273 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 1.7433 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5639 4.6714 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 3.1338 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7525 9.7287 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9591 10.7963 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6064 5.8652 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3934 6.4896 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0024 5.7456 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0041 7.2157 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6494 10.8437 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2184 12.4519 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4622 13.4172 -3.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3247 12.5930 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4171 9.9007 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6611 9.9681 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 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 41 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 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 45 1 0 0 0 0 17 46 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 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 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 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > ZINC01228408 $$$$ ZINC01233405 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -1.4016 4.8933 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 5.5417 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 5.0248 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7458 3.8502 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7941 3.1865 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1178 3.7243 1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 1.9365 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 1.4387 -0.6021 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 0.3451 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4817 -0.8308 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 -1.9300 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6271 -1.8723 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1439 -0.7136 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3370 0.4010 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8457 1.5422 -1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5126 -3.0793 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1711 -3.0293 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3938 -2.3975 1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0046 -2.3459 2.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3879 -2.9334 3.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1504 -3.5723 3.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5532 -3.6197 2.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5411 -4.1470 4.8023 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9887 -2.8860 5.1155 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7158 -1.9117 5.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4897 -1.1199 5.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0001 -0.8626 4.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8537 -0.1150 4.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1770 0.3736 5.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6462 0.1222 6.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8006 -0.6228 6.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2627 -0.8700 8.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4024 3.3414 -2.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 5.3057 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 6.4574 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 5.5370 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1532 3.2219 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5945 1.4307 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4473 -0.8797 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9053 -2.8394 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1798 -0.6760 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7707 1.5936 -2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2780 -3.0826 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9116 -3.9852 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8713 -1.9429 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9585 -1.8520 2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6016 -4.1150 2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7791 -5.0742 4.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3902 -1.6860 6.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5218 -1.2457 3.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4787 0.0871 3.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2766 0.9545 5.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1123 0.5066 7.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8569 -1.6382 8.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8747 2.7280 -2.5516 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 37 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 9 14 2 0 0 0 0 9 10 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 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 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 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 3 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC01233405 $$$$ ZINC01233406 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -6.8537 -0.1150 4.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1770 0.3736 5.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6462 0.1222 6.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8006 -0.6228 6.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4897 -1.1199 5.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0001 -0.8626 4.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7158 -1.9117 5.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9887 -2.8860 5.1155 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3879 -2.9334 3.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0046 -2.3459 2.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3938 -2.3975 1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1711 -3.0293 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5532 -3.6197 2.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1504 -3.5723 3.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5411 -4.1470 4.8023 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5126 -3.0793 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6271 -1.8723 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 -1.9300 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4817 -0.8308 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 0.3451 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3370 0.4010 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1439 -0.7136 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8457 1.5422 -1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 1.4387 -0.6021 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 1.9365 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7941 3.1865 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1178 3.7243 1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4016 4.8933 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 5.5417 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 5.0248 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7458 3.8502 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4024 3.3414 -2.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2627 -0.8700 8.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4787 0.0871 3.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2766 0.9545 5.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1123 0.5066 7.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5218 -1.2457 3.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3902 -1.6860 6.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9585 -1.8520 2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8713 -1.9429 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6016 -4.1150 2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7791 -5.0742 4.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2780 -3.0826 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9116 -3.9852 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9053 -2.8394 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4473 -0.8797 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1798 -0.6760 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7707 1.5936 -2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5945 1.4307 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1532 3.2219 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 5.3057 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 6.4574 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 5.5370 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8747 2.7280 -2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8569 -1.6382 8.5509 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 3 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 39 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 16 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 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 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC01233406 $$$$ ZINC01233407 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 0.9774 1.7513 1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 2.7135 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 3.0886 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8977 2.5027 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2161 1.5228 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 1.1572 1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 0.8889 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 1.2327 -0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6215 0.5718 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6521 -0.8239 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8611 -1.4843 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0447 -0.7688 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0273 0.6136 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8225 1.2919 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8047 2.6503 -0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3598 -1.5007 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8736 -1.7593 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5299 -2.9298 1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9910 -3.1739 3.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8168 -2.2421 3.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1665 -1.0610 2.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6903 -0.8288 1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9699 -0.1475 3.5778 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2824 -2.4810 4.9049 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4584 -2.8558 5.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9411 -3.0226 7.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0621 -3.4300 8.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5202 -3.5786 9.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8506 -3.3378 9.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7309 -2.9399 8.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2875 -2.7795 7.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1516 -2.3886 6.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8132 2.8705 -1.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 1.4653 2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2664 3.1734 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 3.8400 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5046 0.4073 2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7862 0.1385 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7307 -1.3856 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8842 -2.5640 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9548 1.1651 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7543 3.0570 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0816 -0.8939 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2175 -2.4497 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8947 -3.6530 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7173 -4.0864 3.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9577 0.0803 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9132 -0.2847 3.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4213 -3.0438 5.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0251 -3.6235 7.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8399 -3.8889 10.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2017 -3.4616 10.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7665 -2.7540 9.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5938 -3.1209 6.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 2.3470 -1.8183 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 37 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 9 14 2 0 0 0 0 9 10 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 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 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 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC01233407 $$$$ ZINC01238919 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 6.8760 -3.0588 6.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 -2.8893 5.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0803 -1.7300 4.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6102 -1.4345 3.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1646 -0.3231 2.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7046 -0.0252 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6880 -0.8338 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1299 -1.9452 1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5974 -2.2440 2.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2750 -0.5067 -0.5989 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7751 0.3674 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1038 -1.6820 -1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9824 -2.1562 -2.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3469 -3.2453 -2.8617 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7356 -3.8145 -3.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7312 -3.4236 -2.7140 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1841 -2.4970 -1.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4531 -2.2691 -1.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7021 -1.0869 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7507 -0.2304 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1612 0.9962 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4868 1.9692 0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0141 -0.7290 -0.6997 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6170 -1.6020 -1.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 -2.4507 -1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -1.9307 -1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0601 -0.5642 -1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1289 0.2828 -2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4034 -0.2294 -2.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 -0.0553 -1.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 1.3589 -1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 1.7368 -1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 2.0496 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 2.3911 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 2.4292 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9515 2.1173 -2.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 1.7711 -2.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0536 -2.1790 7.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8053 -3.1751 6.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2627 -3.9431 6.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4096 -3.7691 4.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6579 -2.7731 5.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3965 0.3088 2.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3580 0.8399 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8948 -2.5779 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9463 -3.1095 3.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7246 -1.3200 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2309 0.1149 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 -3.5136 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 -2.5869 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9623 1.3445 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2349 0.4305 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 1.6579 -2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2592 1.8652 -1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3718 2.0228 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 2.6312 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4848 2.6994 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 2.1438 -3.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7644 1.5271 -3.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 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 21 22 3 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 36 2 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 M END > ZINC01238919 $$$$ ZINC01238919 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 6.9088 -3.0512 6.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6148 -2.8816 5.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1027 -1.7243 4.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6275 -1.4290 3.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1767 -0.3195 2.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7116 -0.0218 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6950 -0.8286 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1421 -1.9381 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6148 -2.2367 2.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2764 -0.5017 -0.6055 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7729 0.3706 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1048 -1.6786 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9826 -2.1556 -2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3471 -3.2444 -2.8629 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2767 -4.1438 -3.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7313 -3.4231 -2.7147 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1856 -2.4914 -1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4556 -2.2599 -1.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7039 -1.0764 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7519 -0.2217 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1616 1.0066 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4866 1.9810 0.6259 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0157 -0.7151 -0.7194 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6172 -1.6013 -1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -2.4499 -1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -1.9297 -1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 -0.5631 -1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1295 0.2839 -2.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4039 -0.2285 -2.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -0.0540 -1.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 1.3603 -1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 1.7384 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 2.0506 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6113 2.3923 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 2.4312 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 2.1199 -2.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3794 1.7735 -2.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0865 -2.1702 7.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8378 -3.1703 6.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2994 -3.9339 6.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4371 -3.7626 4.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6858 -2.7626 5.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4086 0.3110 2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3609 0.8418 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9070 -2.5695 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9677 -3.1007 3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7265 -1.3047 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2319 0.1298 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7009 -3.5129 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 -2.5858 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 1.3456 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2356 0.4313 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 1.6598 -2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 1.8661 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 2.0232 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 2.6319 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 2.7015 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 2.1470 -3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7659 1.5299 -3.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 24 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 16 17 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 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 36 2 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 M END > ZINC01238919 $$$$ ZINC01243048 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 -3.7857 12.1931 -3.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8651 12.7494 -3.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1477 12.3746 -1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3511 11.4434 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2686 10.8910 -1.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 11.2619 -3.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6590 11.0352 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 9.8875 0.0876 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9540 9.9368 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8789 10.9697 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2285 10.6830 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6673 9.3673 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7629 8.3291 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3927 8.6025 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2844 7.8166 0.0747 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2113 8.5689 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5544 7.9697 0.0622 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 6.1866 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5516 5.4479 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 6.0663 0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5365 4.1002 0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 3.4134 0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3008 2.1152 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3932 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 1.2049 -0.6755 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 0.0322 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 1.4194 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 2.1051 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 3.4631 0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 -0.6373 -0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5647 12.4862 -4.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4873 13.4772 -3.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9908 12.8096 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 10.1667 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1456 10.8275 -3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1289 11.8675 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7344 10.7614 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5437 11.9963 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9480 11.4884 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7264 9.1555 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1115 7.3069 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4379 5.9217 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4295 5.9120 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 3.6058 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 1.5647 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -0.5571 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 -1.7554 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 1.9645 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 3.8519 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 -0.8261 -0.9248 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 32 1 0 0 0 0 2 3 2 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 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 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 7 38 1 0 0 0 0 8 16 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 39 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 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 45 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 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC01243048 $$$$ ZINC01253481 -OEChem-08230709443D 50 53 0 0 0 0 0 0 0999 V2000 -6.1347 -6.0179 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8748 -4.6622 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 -4.1806 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5335 -5.0627 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 -6.4417 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1157 -6.9054 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6684 -7.3486 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8361 -8.5460 0.8192 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 -6.8033 0.7185 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 -5.4558 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 -4.6291 0.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 -4.8005 0.6203 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 -3.0454 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 -2.2646 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 -2.8385 0.5445 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 -0.9288 0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 -0.2030 0.2083 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 1.0939 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 1.8245 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 3.1733 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 3.8560 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 3.2042 1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 1.8595 1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3287 1.1697 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 1.2252 2.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 3.8807 2.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 -7.6246 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 -7.7887 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 -8.5943 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 -9.2466 1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 -9.0893 2.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 -8.2803 2.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3944 -10.3545 1.6268 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.1529 -6.3750 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6945 -3.9787 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 -3.1240 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3268 -7.9578 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -2.6833 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 -2.9151 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4451 -0.4699 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 1.6378 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 3.6822 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1297 4.8996 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 0.1271 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 1.2717 3.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9031 4.3067 2.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 -7.2837 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4645 -8.7185 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -9.5998 3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 -8.1582 2.9245 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 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 37 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 27 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 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 18 2 3 0 0 0 18 19 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 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > ZINC01253481 $$$$ ZINC01253482 -OEChem-08230709443D 50 53 0 0 0 0 0 0 0999 V2000 2.1890 1.4264 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0793 2.0882 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 1.3935 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0154 -0.0044 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -0.6743 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 0.0601 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -2.1430 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 -2.7759 0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 -2.7663 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 -2.0386 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 -0.7288 -0.5216 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 -2.9027 -1.1179 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 -1.5036 -1.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7516 -2.0166 -2.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9522 -3.2108 -2.2566 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6865 -1.1485 -2.6186 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8899 -1.6254 -3.1545 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7902 -0.7895 -3.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0565 -1.2912 -4.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2870 -2.6664 -4.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4746 -3.1335 -4.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4380 -2.2412 -5.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2125 -0.8688 -5.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0269 -0.3928 -4.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1592 0.0028 -5.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6048 -2.7072 -5.7157 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 -4.1661 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5443 -4.8443 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 -6.2239 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1418 -6.9307 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 -6.2575 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -4.8777 -1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 -8.8199 -0.0374 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 1.9972 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 3.1679 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8511 1.9214 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 -0.4464 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6678 -0.8848 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9358 -0.9090 -2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5261 -0.1936 -2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6116 0.2737 -3.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5368 -3.3633 -3.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6532 -4.1966 -4.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8513 0.6709 -4.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0697 0.2429 -6.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5793 -2.8543 -6.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 -4.2933 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 -6.7517 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 -6.8115 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8537 -4.3528 -1.9655 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 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 37 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 27 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 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 18 2 0 0 0 0 18 19 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 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > ZINC01253482 $$$$ ZINC01270287 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -11.3856 10.2803 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8489 8.8567 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1104 8.4906 0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5621 7.2467 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8324 6.8270 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2749 5.5639 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4451 4.7138 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1805 5.1320 1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7328 6.3974 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8787 3.4301 0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5464 2.2252 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6350 1.2802 0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4607 1.8019 0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5483 3.1135 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2029 4.2513 0.0750 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 3.0931 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 3.8636 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 5.0764 0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 3.1460 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2151 1.7461 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 1.1820 1.7849 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 3.1797 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 3.8599 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 3.8696 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.1183 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0118 2.0326 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8620 3.1003 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2287 2.9123 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7573 1.6719 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9204 0.6108 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5517 0.7837 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5520 10.9698 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0381 10.3258 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9489 10.5595 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6824 8.1671 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1963 8.8112 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7001 7.4884 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7069 5.2372 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3172 4.4692 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3015 6.7243 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 2.5219 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8531 2.4610 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1423 1.1922 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 4.9398 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6725 4.0739 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 0.9303 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4507 4.0702 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8875 3.7363 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8281 1.5313 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3394 -0.3549 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8995 -0.0455 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 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 40 1 0 0 0 0 9 41 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 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 16 42 1 0 0 0 0 16 43 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 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 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 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC01270287 $$$$ ZINC01277890 -OEChem-08230709443D 60 64 0 1 0 0 0 0 0999 V2000 3.1892 12.6444 -3.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9012 11.6878 -2.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 11.0197 -2.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2438 11.2803 -2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3179 10.6058 -1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1129 9.6621 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8283 9.3980 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7492 10.0777 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6280 8.4742 0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 8.2535 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2863 8.9238 -0.3729 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9386 8.2363 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 8.1554 -1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6179 7.0364 -2.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6135 6.7277 -2.9992 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6231 5.9489 -3.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6202 7.6972 -2.8705 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2608 8.5457 -1.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9121 9.6431 -1.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4522 10.1957 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2592 9.9089 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9007 10.5705 1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6163 11.0953 2.4094 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2527 11.1132 0.2962 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3593 6.2853 -1.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6176 5.8547 -3.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4455 5.1546 -2.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 4.8774 -1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 5.3088 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9114 6.0053 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 4.1872 -1.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 3.9366 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7832 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 -1.2190 1.7506 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 3.1328 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8402 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 13.1041 -3.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 13.4134 -3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 12.1453 -4.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4060 12.0139 -3.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3190 10.8134 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 9.8732 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 9.1833 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6867 7.9147 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2605 7.4943 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9541 11.5310 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1170 11.3438 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9614 6.0693 -4.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8709 4.8210 -3.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3864 5.0953 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 6.3366 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 4.8845 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 3.3553 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.2560 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 1.1980 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 3.6600 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 4.9201 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 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 44 1 0 0 0 0 9 10 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 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 22 23 3 0 0 0 0 24 48 1 0 0 0 0 24 49 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 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 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 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 2 0 0 0 0 36 58 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > ZINC01277890 $$$$ ZINC01277890 -OEChem-08230709443D 60 64 0 1 0 0 0 0 0999 V2000 3.1711 12.6263 -3.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 11.6723 -2.5958 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 11.0091 -2.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2309 11.2720 -2.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3075 10.6025 -1.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1063 9.6615 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 9.3951 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7413 10.0698 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6264 8.4740 0.4638 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2787 8.2507 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2825 8.9286 -0.3788 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9376 8.2427 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9984 8.1587 -1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6185 7.0356 -2.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6145 6.7265 -2.9977 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4734 7.7265 -3.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6208 7.6965 -2.8696 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2565 8.5511 -1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9050 9.6520 -1.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4447 10.2070 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2531 9.9186 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8939 10.5831 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6090 11.1103 2.3959 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2431 11.1290 0.2799 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3601 6.2843 -1.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6189 5.8523 -3.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 5.1520 -2.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 4.8758 -1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7367 5.3085 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9120 6.0053 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 4.1854 -1.3482 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 3.9359 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 3.1642 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 1.7820 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 1.0742 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 1.7486 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2363 3.1308 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 3.8386 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 13.0821 -3.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8312 13.3986 -3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6577 12.1259 -4.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3901 12.0035 -3.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3077 10.8119 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 9.8635 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 9.1805 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 7.9073 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 7.4940 1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9441 11.5486 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1064 11.3609 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9629 6.0661 -4.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8728 4.8174 -3.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3869 5.0959 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4833 6.3376 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 4.8843 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2245 3.3554 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 1.2552 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -0.0057 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 1.1956 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 3.6576 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0639 4.9185 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 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 44 1 0 0 0 0 9 10 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 25 1 0 0 0 0 14 15 2 0 0 0 0 15 17 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 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 3 0 0 0 0 24 48 1 0 0 0 0 24 49 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 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 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 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 2 0 0 0 0 36 58 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > ZINC01277890 $$$$ ZINC01277891 -OEChem-08230709443D 60 64 0 1 0 0 0 0 0999 V2000 0.1358 -2.6167 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 -1.9275 -0.2431 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 -0.5705 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 0.0839 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0742 1.4633 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 2.1951 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 1.5456 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5202 0.1612 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6241 2.2657 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 1.5310 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 3.6997 0.0026 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2021 4.0994 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 4.1284 1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 4.0723 2.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4466 4.5807 3.1675 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5395 4.6713 4.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 4.9533 2.2108 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9296 4.6859 1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 4.8737 -0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 4.7674 -1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 4.2416 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 4.1967 -2.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 4.1612 -3.4421 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 5.2255 -2.4761 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 3.5568 3.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 2.6729 4.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9729 2.1897 4.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 2.5910 4.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2768 3.4752 3.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1201 3.9578 2.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3490 2.1168 4.8299 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2046 1.2106 5.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5674 0.7947 6.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1836 -0.3214 5.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4357 -0.7001 6.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0671 0.0311 7.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4486 1.1441 7.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1987 1.5259 7.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4338 -2.3035 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 -3.6911 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 -2.3814 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 -0.4858 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 1.9709 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4732 -0.3462 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8995 0.8655 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8932 0.9427 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 2.2246 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 5.6096 -2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 5.1650 -3.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 2.3638 4.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 1.5018 5.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 3.7851 2.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 4.6450 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6614 1.7008 6.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 0.3300 5.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6884 -0.8952 5.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9187 -1.5699 5.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0434 -0.2674 7.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9417 1.7152 8.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7154 2.3952 7.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 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 44 1 0 0 0 0 9 10 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 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 22 23 3 0 0 0 0 24 48 1 0 0 0 0 24 49 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 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 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 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 2 0 0 0 0 36 58 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > ZINC01277891 $$$$ ZINC01277891 -OEChem-08230709443D 60 64 0 1 0 0 0 0 0999 V2000 0.1358 -2.6167 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 -1.9275 -0.2431 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 -0.5705 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 0.0839 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0742 1.4633 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 2.1951 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 1.5456 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5202 0.1612 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6241 2.2657 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 1.5310 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 3.6997 0.0026 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2021 4.0994 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 4.1284 1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6347 4.0727 2.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4463 4.5814 3.1675 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 5.3565 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 4.9537 2.2108 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9296 4.6859 1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 4.8737 -0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 4.7674 -1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 4.2416 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 4.1967 -2.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 4.1612 -3.4421 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 5.2255 -2.4761 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 3.5574 3.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 2.6739 4.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 2.1908 4.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 2.5919 4.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 3.4757 3.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 3.9582 2.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3495 2.1179 4.8298 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2052 1.2120 5.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5681 0.7963 6.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1841 -0.3201 5.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4363 -0.6986 6.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 0.0329 7.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4495 1.1461 7.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1995 1.5278 7.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4338 -2.3035 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 -3.6911 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 -2.3814 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 -0.4858 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 1.9709 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4732 -0.3462 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8995 0.8655 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8932 0.9427 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 2.2246 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 5.6096 -2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 5.1650 -3.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 2.3650 4.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 1.5032 5.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2386 3.7855 2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1752 4.6451 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6621 1.7025 6.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 0.3314 5.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6888 -0.8941 5.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9192 -1.5686 5.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0442 -0.2655 7.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9427 1.7174 8.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7163 2.3972 7.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 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 44 1 0 0 0 0 9 10 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 25 1 0 0 0 0 14 15 2 0 0 0 0 15 17 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 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 3 0 0 0 0 24 48 1 0 0 0 0 24 49 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 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 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 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 2 0 0 0 0 36 58 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > ZINC01277891 $$$$ ZINC01283075 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 3.2457 7.1735 1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 8.2437 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 8.4670 0.4562 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8276 9.3949 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7498 10.0795 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9581 11.0179 -2.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 11.2788 -2.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3160 10.6018 -1.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1129 9.6621 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2863 8.9238 -0.3729 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9379 8.2362 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 8.1554 -1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6179 7.0364 -2.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6135 6.7277 -2.9992 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6231 5.9489 -3.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6202 7.6972 -2.8705 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2608 8.5457 -1.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9121 9.6431 -1.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4522 10.1957 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2592 9.9089 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9007 10.5705 1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6163 11.0953 2.4094 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2527 11.1132 0.2962 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3593 6.2853 -1.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6176 5.8547 -3.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4455 5.1546 -2.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 4.8774 -1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 5.3088 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9114 6.0053 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 4.1872 -1.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 3.9366 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7832 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 -1.2190 1.7506 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 3.1328 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8402 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6652 6.2456 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 7.5095 2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 7.0032 2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 9.1716 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6854 7.9077 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 9.8759 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1191 11.5481 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4007 12.0124 -3.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3161 10.8073 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9541 11.5310 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1170 11.3438 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9614 6.0693 -4.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8709 4.8210 -3.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3864 5.0953 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 6.3366 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 4.8845 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 3.3553 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.2560 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 1.1980 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 3.6600 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 4.9201 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 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 21 22 3 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 36 2 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 M END > ZINC01283075 $$$$ ZINC01283075 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 3.2495 7.1742 1.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 8.2408 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6232 8.4667 0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8223 9.3920 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 10.0716 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 11.0073 -2.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2271 11.2705 -2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3056 10.5984 -1.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1063 9.6615 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2825 8.9286 -0.3788 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9369 8.2425 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9984 8.1587 -1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6185 7.0356 -2.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6145 6.7265 -2.9977 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4734 7.7265 -3.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6208 7.6965 -2.8696 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2565 8.5511 -1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9050 9.6520 -1.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4447 10.2070 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2531 9.9186 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8939 10.5831 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6090 11.1103 2.3959 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2431 11.1290 0.2799 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3601 6.2843 -1.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6189 5.8523 -3.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 5.1520 -2.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 4.8758 -1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7367 5.3085 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9120 6.0053 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 4.1854 -1.3482 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 3.9359 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 3.1642 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 1.7820 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 1.0742 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 1.7486 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2363 3.1308 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 3.8386 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 6.2462 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8388 7.5148 2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2206 7.0019 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 9.1688 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 7.9002 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 9.8662 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1054 11.5336 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3848 12.0019 -3.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3048 10.8057 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9441 11.5486 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1064 11.3609 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9629 6.0661 -4.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8728 4.8174 -3.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3869 5.0959 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4833 6.3376 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 4.8843 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2245 3.3554 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 1.2552 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -0.0057 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 1.1956 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 3.6576 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0639 4.9185 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 24 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 16 17 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 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 36 2 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 M END > ZINC01283075 $$$$ ZINC01283076 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 4.7990 4.2488 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 3.2772 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 4.0139 -0.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 3.2956 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 1.9100 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 1.1822 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 1.8336 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 3.2139 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 3.9464 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 5.4512 0.0220 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9726 5.8508 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 5.8833 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 5.8305 2.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6734 6.3410 3.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 6.4342 4.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 6.7115 2.2291 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1581 6.4409 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7221 6.6259 -0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 6.5165 -1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 5.9901 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 5.9419 -2.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 5.9036 -3.4243 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 6.9716 -2.4586 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 5.3160 3.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5851 4.4327 4.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7463 3.9506 4.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9802 4.3522 4.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 5.2357 3.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 5.7173 2.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 3.8790 4.8501 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 2.9734 5.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3415 2.5585 6.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 1.4424 5.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2106 1.0646 6.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8416 1.7968 7.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2226 2.9098 7.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9725 3.2907 7.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7324 3.6869 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7444 4.9124 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 4.8394 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 2.6136 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 2.6865 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 1.4010 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 0.1037 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 1.2630 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 3.7201 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 7.3560 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 6.9089 -3.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 4.1234 4.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 3.2632 5.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 5.5459 2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9473 6.4040 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 3.4638 6.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4264 2.0922 5.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4634 0.8678 5.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6941 0.1948 5.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8181 1.4991 7.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7154 3.4817 8.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4887 4.1600 7.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 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 21 22 3 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 36 2 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 M END > ZINC01283076 $$$$ ZINC01283076 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 4.7990 4.2488 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 3.2772 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 4.0139 -0.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 3.2957 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2851 1.9101 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1113 1.1823 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1081 1.8337 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 3.2140 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 3.9465 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 5.4513 0.0220 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9727 5.8509 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 5.8834 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 5.8310 2.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 6.3418 3.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 7.1155 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6308 6.7120 2.2291 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 6.4410 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7220 6.6261 -0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 6.5167 -1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 5.9903 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 5.9421 -2.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 5.9038 -3.4243 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3979 6.9719 -2.4586 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6511 5.3167 3.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5855 4.4338 4.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 3.9518 4.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 4.3532 4.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 5.2363 3.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8928 5.7177 2.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 3.8802 4.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 2.9750 5.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3422 2.5602 6.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9589 1.4439 5.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2112 1.0662 6.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8424 1.7988 7.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2236 2.9120 7.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9734 3.2928 7.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7324 3.6868 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7445 4.9124 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 4.8393 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 2.6136 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 2.6865 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 1.4010 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 0.1038 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 1.2632 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 3.7203 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 7.3563 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8473 6.9092 -3.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 4.1247 4.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 3.2648 5.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 5.5463 2.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 6.4041 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 3.4657 6.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 2.0937 5.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4638 0.8690 5.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6946 0.1962 5.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8190 1.5011 7.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7165 3.4842 8.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4897 4.1623 7.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 24 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 16 17 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 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 36 2 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 M END > ZINC01283076 $$$$ ZINC01283367 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 9.4998 3.0650 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9705 3.0195 1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4652 4.1498 1.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1150 4.2609 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5585 5.3357 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1889 5.4514 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 4.4868 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 3.4112 1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 3.2992 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 4.6076 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 3.6145 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 4.1532 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 5.4180 0.6174 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 5.7415 0.8219 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5128 6.6424 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 3.3939 0.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2118 2.0558 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4278 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2977 2.1656 0.0013 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9608 1.7445 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 2.0503 -1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 2.5295 -2.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8622 2.4301 -3.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1098 1.8383 -3.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 1.3533 -2.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 1.4605 -1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 1.7336 -5.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9502 2.2547 -6.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 2.0510 -7.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6207 3.0260 -7.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3491 2.8368 -9.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 1.6774 -9.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 0.7049 -9.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 0.8916 -8.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 -1.1399 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 1.2779 0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8326 3.9812 2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8852 2.2029 2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8710 3.0434 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5993 3.0411 2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6376 2.1033 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1994 6.0819 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 6.2872 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2871 2.6650 1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7313 2.4645 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3025 2.9854 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 2.8081 -4.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 0.8919 -2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 1.0831 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 1.7347 -6.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 3.3196 -6.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7426 3.9338 -7.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0407 3.5965 -9.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 1.5313 -10.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 -0.2009 -9.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 0.1318 -7.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 0.3109 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2184 1.6951 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 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 35 1 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 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 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 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 35 36 3 0 0 0 0 37 58 1 0 0 0 0 37 59 1 0 0 0 0 M END > ZINC01283367 $$$$ ZINC01283367 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 9.4995 3.0642 1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9702 3.0187 1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4650 4.1494 1.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1149 4.2606 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5585 5.3357 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1889 5.4515 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 4.4866 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 3.4106 1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2947 3.2986 1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 4.6074 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 3.6145 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 4.1532 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 5.4178 0.6181 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 5.7412 0.8230 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9668 6.0512 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 3.3939 0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2118 2.0558 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4278 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2977 2.1656 0.0012 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9608 1.7445 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 2.0503 -1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2761 2.5296 -2.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 2.4302 -3.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 1.8384 -3.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7685 1.3533 -2.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 1.4605 -1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6859 1.7337 -5.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9504 2.2548 -6.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 2.0511 -7.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 3.0261 -7.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3493 2.8369 -9.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1890 1.6775 -9.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 0.7050 -9.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 0.8917 -8.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 -1.1399 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 1.2779 0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8322 3.9802 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8848 2.2018 2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8709 3.0432 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5988 3.0398 2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6374 2.1028 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 6.0822 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7569 6.2876 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 2.6642 1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7309 2.4636 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 2.9855 -2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 2.8082 -4.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7397 0.8919 -2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 1.0831 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 1.7348 -6.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 3.3197 -6.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 3.9339 -7.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 3.5966 -9.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 1.5315 -10.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 -0.2007 -9.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8887 0.1319 -7.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 0.3109 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2184 1.6951 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 19 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 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 35 1 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 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 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 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 35 36 3 0 0 0 0 37 58 1 0 0 0 0 37 59 1 0 0 0 0 M END > ZINC01283367 $$$$ ZINC01283368 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 4.7876 -3.5100 -5.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8684 -2.3419 -5.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 -2.7071 -4.3743 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 -1.7750 -3.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3475 -2.0658 -2.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 -1.1222 -2.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 0.1261 -3.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 0.4127 -4.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0993 -0.5339 -4.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5781 1.1412 -2.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 1.5028 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 2.4966 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 2.7240 -2.4108 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 1.8886 -3.2714 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 1.8476 -4.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1919 3.0610 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 2.4586 1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 1.5050 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 0.9988 0.0330 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0945 -0.0912 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 1.5147 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 2.8752 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8513 3.3510 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9115 2.4618 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 1.0969 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 0.6265 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1873 2.9271 0.2555 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3637 4.3442 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8332 4.6704 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4365 4.8775 1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7856 5.1715 1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5290 5.2696 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9246 5.0677 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5767 4.7681 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5946 0.9476 2.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3707 0.5055 3.5329 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 2.8422 2.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -3.7514 -4.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 -4.3793 -6.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4111 -3.2314 -6.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2338 -2.1004 -6.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 -1.4725 -5.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 -3.0322 -2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 -1.3489 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 1.3763 -4.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7418 -0.3113 -5.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7303 3.5668 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0389 4.4140 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 0.4028 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 -0.4360 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 4.7282 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8478 4.8053 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8547 4.8056 2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2579 5.3289 2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5821 5.5037 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5054 5.1444 -1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1044 4.6107 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1549 3.5254 2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2308 2.4300 3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 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 35 1 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 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 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 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 35 36 3 0 0 0 0 37 58 1 0 0 0 0 37 59 1 0 0 0 0 M END > ZINC01283368 $$$$ ZINC01283368 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 4.7854 -3.5122 -5.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 -2.3439 -5.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 -2.7086 -4.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 -1.7763 -3.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 -2.0666 -2.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4541 -1.1228 -2.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 0.1252 -3.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 0.4113 -4.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 -0.5355 -4.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5787 1.1406 -2.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 1.5032 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 2.4972 -1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 2.7234 -2.4107 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 1.8876 -3.2713 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 3.3814 -2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1909 3.0620 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8269 2.4598 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 1.5060 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 0.9993 0.0329 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0942 -0.0907 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 1.5149 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 2.8754 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 3.3509 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 2.4615 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 1.0966 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 0.6265 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1883 2.9265 0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3650 4.3436 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8346 4.6695 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4382 4.8767 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7874 5.1704 1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5305 5.2681 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9258 5.0660 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5778 4.7667 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 0.9488 2.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 0.5069 3.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4656 2.8438 2.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4203 -3.7532 -4.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -4.3816 -6.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4085 -3.2340 -6.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 -2.1029 -6.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 -1.4744 -5.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 -3.0327 -2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 -1.3491 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 1.3747 -4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 -0.3133 -5.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 3.5671 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0402 4.4138 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4913 0.4024 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 -0.4359 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9524 4.7274 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 4.8050 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8566 4.8052 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2599 5.3280 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5837 5.5020 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5064 5.1424 -1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1053 4.6092 -1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 3.5271 2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2293 2.4317 3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 19 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 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 35 1 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 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 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 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 35 36 3 0 0 0 0 37 58 1 0 0 0 0 37 59 1 0 0 0 0 M END > ZINC01283368 $$$$ ZINC01303071 -OEChem-08230709443D 50 53 0 0 0 0 0 0 0999 V2000 -9.9883 8.7906 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7664 7.5270 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5399 7.1753 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4904 8.0984 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7202 9.3836 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9820 9.7155 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6026 10.3365 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7387 11.4576 1.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4159 9.9213 0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2815 8.6578 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2663 7.7945 -0.4609 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7135 8.1712 -1.0643 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0953 6.4781 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8645 5.8441 -2.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8306 6.4751 -2.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9123 4.5762 -2.6277 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 3.9868 -3.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 2.7654 -3.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 2.1457 -4.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 0.8314 -4.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 0.2574 -5.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 0.9816 -5.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 2.2871 -4.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5838 2.8744 -4.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 4.1524 -3.8323 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 0.4088 -5.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3176 10.7912 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 10.8230 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 11.6773 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 12.5094 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 12.4838 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 11.6273 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 13.6830 0.0835 Br 0 0 0 0 0 0 0 0 0 0 0 0 -10.9665 9.0457 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5752 6.8119 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3819 6.1893 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1634 10.6957 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8914 6.4951 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4193 5.9002 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7389 4.0718 -2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 2.2038 -3.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5752 0.2657 -4.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 -0.7585 -5.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 2.8455 -4.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 4.2278 -2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 0.5382 -6.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6319 10.1772 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6977 11.6990 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 13.1345 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 11.6080 -1.8491 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 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 37 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 27 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 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 18 2 0 0 0 0 18 19 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 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 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > ZINC01303071 $$$$ ZINC01315143 -OEChem-08230709443D 60 64 0 1 0 0 0 0 0999 V2000 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 1.5467 1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 2.8926 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 3.7501 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3655 5.1171 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 5.6326 1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5326 4.7753 2.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 3.4078 2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2251 5.3353 3.8456 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2237 6.4244 3.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 4.8292 3.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7089 5.1600 3.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7722 4.4258 3.5767 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7006 4.4505 3.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3307 3.6308 4.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0649 3.8686 4.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 3.3386 5.7611 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 3.9504 5.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 4.8763 5.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 5.4485 5.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 5.9025 5.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 3.6084 7.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7189 6.1343 2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1007 7.3760 2.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1075 8.2792 1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7377 7.9587 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3589 6.7263 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3517 5.8159 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7469 8.8534 -1.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0891 10.1020 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2019 10.9584 -2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2283 10.8914 -3.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3343 11.6734 -4.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4085 12.5302 -4.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3794 12.6011 -3.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2762 11.8152 -2.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 6.9785 1.8398 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 7.8019 0.8192 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 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 3.3488 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 5.7847 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 2.7402 3.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4219 4.0287 7.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 2.9465 7.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 7.6277 3.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 9.2387 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8487 6.4808 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8347 4.8574 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5576 10.6134 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 9.9235 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3867 10.2252 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5755 11.6183 -4.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4890 13.1445 -5.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2185 13.2708 -3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0345 11.8709 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 7.5993 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 7.5832 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 8.8511 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 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 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 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 20 21 3 0 0 0 0 22 45 1 0 0 0 0 22 46 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 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 37 38 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > ZINC01315143 $$$$ ZINC01315143 -OEChem-08230709443D 60 64 0 1 0 0 0 0 0999 V2000 -0.0127 1.0858 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 1.5467 1.1838 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 2.8926 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 3.7501 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3655 5.1171 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 5.6326 1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5326 4.7753 2.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 3.4078 2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2251 5.3353 3.8456 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2237 6.4244 3.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 4.8292 3.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7090 5.1603 3.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7724 4.4263 3.5772 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8929 2.9906 5.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 3.6311 4.6463 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0649 3.8686 4.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 3.3386 5.7611 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 3.9504 5.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 4.8763 5.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 5.4485 5.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 5.9025 5.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 3.6084 7.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7190 6.1348 2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 7.3763 2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1074 8.2796 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7379 7.9594 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 6.7271 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 5.8166 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7472 8.8542 -1.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 10.1026 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2019 10.9592 -2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 10.8920 -3.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3346 11.6742 -4.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4087 12.5313 -4.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3793 12.6023 -3.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2760 11.8162 -2.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 6.9785 1.8398 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 7.8019 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 3.3488 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 5.7847 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 2.7402 3.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4219 4.0287 7.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 2.9465 7.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6137 7.6278 3.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 9.2390 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8495 6.4819 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8355 4.8583 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5572 10.6140 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0372 9.9238 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3871 10.2256 -2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 11.6190 -4.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4892 13.1457 -5.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2183 13.2722 -3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0341 11.8720 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 7.5993 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 7.5832 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 8.8511 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 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 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 23 1 0 0 0 0 12 13 2 0 0 0 0 13 15 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 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 3 0 0 0 0 22 45 1 0 0 0 0 22 46 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 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 37 38 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > ZINC01315143 $$$$ ZINC01315144 -OEChem-08230709443D 60 64 0 1 0 0 0 0 0999 V2000 -2.1331 3.3808 -6.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 3.3767 -5.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0614 2.8438 -3.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3450 2.3360 -4.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9937 1.7948 -2.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 1.7590 -1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 2.2662 -1.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 2.8119 -2.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 2.2277 -0.2826 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0859 1.8669 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 3.6083 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 4.6952 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 5.7062 0.6897 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 6.6353 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 5.2098 0.4202 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 3.9618 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 3.0733 -0.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0774 1.7720 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1927 1.3159 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -0.0976 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 -1.2189 -0.4734 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 0.8464 -0.4297 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 4.7727 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 5.8467 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1645 5.9126 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8367 4.9182 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1344 3.8509 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7662 3.7751 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1852 4.9894 1.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8449 6.1141 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3252 6.0232 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1511 5.3720 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5082 5.2845 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0409 5.8573 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2157 6.5130 2.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8578 6.5960 1.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0004 1.2261 -0.6847 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3205 0.7222 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 2.3567 -6.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0521 3.9566 -6.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 3.8323 -7.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 2.3636 -5.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 1.3992 -3.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4332 3.2106 -2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 -0.0993 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 1.1380 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 6.6230 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7141 6.7412 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6607 3.0791 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 2.9443 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4525 7.0327 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6699 6.1191 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7356 4.9284 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1530 4.7725 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1018 5.7928 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6319 6.9608 3.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2132 7.1086 2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2901 -0.0722 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 0.3268 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9642 1.5278 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 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 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 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 20 21 3 0 0 0 0 22 45 1 0 0 0 0 22 46 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 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 37 38 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > ZINC01315144 $$$$ ZINC01315144 -OEChem-08230709443D 60 64 0 1 0 0 0 0 0999 V2000 -2.1367 3.3840 -6.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 3.3794 -5.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0636 2.8459 -3.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 2.3380 -4.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9953 1.7962 -2.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3626 1.7599 -1.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 2.2672 -1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 2.8135 -2.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3919 2.2281 -0.2839 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0856 1.8668 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 3.6086 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 4.6932 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 5.7030 0.7005 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4141 5.7241 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 5.2079 0.4267 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 3.9623 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 3.0740 -0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 1.7727 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1928 1.3165 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 -0.0970 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5853 -1.2183 -0.4769 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 0.8473 -0.4336 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0862 4.7700 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7954 5.8469 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1640 5.9121 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8354 4.9141 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1324 3.8439 1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7645 3.7687 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1837 4.9846 1.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8441 6.1125 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3240 6.0203 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1512 5.3739 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5080 5.2852 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0390 5.8520 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2125 6.5029 2.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8550 6.5871 1.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0006 1.2264 -0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3208 0.7224 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 2.3600 -6.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0557 3.9597 -6.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 3.8360 -7.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 2.3660 -5.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 1.4006 -3.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 3.2123 -2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 -0.0984 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0133 1.1390 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2732 6.6260 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7141 6.7430 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6581 3.0692 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2185 2.9357 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4510 7.0287 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6705 6.1231 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7370 4.9350 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1538 4.7770 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0997 5.7866 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6275 6.9460 3.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2094 7.0959 2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2907 -0.0716 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7139 0.3265 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9648 1.5281 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 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 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 23 1 0 0 0 0 12 13 2 0 0 0 0 13 15 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 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 3 0 0 0 0 22 45 1 0 0 0 0 22 46 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 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 37 38 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > ZINC01315144 $$$$ ZINC01414754 -OEChem-08230709443D 62 66 0 1 0 0 0 0 0999 V2000 -3.7747 -1.8561 -4.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 -1.0342 -3.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 0.3425 -3.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 1.1997 -2.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 0.7470 -1.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7473 1.6197 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 2.9460 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 3.4028 -2.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 2.5333 -3.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 2.9824 -4.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 1.1257 0.0868 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0551 0.0379 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 1.7297 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 2.4441 1.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 2.3395 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6728 2.8701 1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 1.5692 0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 1.2333 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 2.2839 -2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 1.9384 -3.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 2.4170 -3.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1897 1.8753 -4.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 2.0685 -4.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3278 1.0194 -5.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 1.0213 -4.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 0.2343 -4.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 -0.5352 -5.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 -0.5403 -6.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4397 0.2288 -6.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 3.1428 3.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 1.5724 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7247 2.5338 1.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 0.2465 2.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5806 -0.8351 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 -2.0682 2.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 -2.2395 3.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2503 -1.1708 3.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8052 0.0681 2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 -3.4518 3.4737 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8049 -1.5000 -4.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 -1.7475 -5.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7532 -2.9062 -4.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9206 -1.3902 -3.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 -1.1427 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6102 -0.2875 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 3.6258 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 4.4383 -2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 3.3126 -4.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 1.2152 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 0.2529 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3161 2.3020 -2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 3.2643 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 3.1237 -2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 0.2335 -4.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 -1.1443 -6.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 -1.1535 -7.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3608 0.2179 -6.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1288 3.5793 3.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5431 -0.7039 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 -2.9038 2.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2874 -1.3098 3.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4923 0.8997 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 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 45 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 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 30 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 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 2 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 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > ZINC01414754 $$$$ ZINC01414754 -OEChem-08230709443D 62 66 0 1 0 0 0 0 0999 V2000 -3.7747 -1.8561 -4.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 -1.0342 -3.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 0.3425 -3.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 1.1997 -2.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 0.7470 -1.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7473 1.6197 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 2.9460 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 3.4028 -2.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 2.5333 -3.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 2.9824 -4.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 1.1257 0.0868 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0551 0.0379 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 1.7297 1.3377 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3814 2.4441 1.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 2.3395 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6728 2.8701 1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 1.5692 0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 1.2333 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 2.2839 -2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 1.9384 -3.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 2.4170 -3.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1897 1.8753 -4.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 2.0685 -4.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3278 1.0194 -5.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 1.0213 -4.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 0.2343 -4.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 -0.5352 -5.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 -0.5403 -6.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4397 0.2288 -6.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 3.1428 3.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 1.5724 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7247 2.5338 1.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 0.2465 2.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5806 -0.8351 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 -2.0682 2.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 -2.2395 3.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2503 -1.1708 3.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8052 0.0681 2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 -3.4518 3.4737 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8049 -1.5000 -4.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 -1.7475 -5.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7532 -2.9062 -4.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9206 -1.3902 -3.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 -1.1427 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6102 -0.2875 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 3.6258 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 4.4383 -2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 3.3126 -4.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 1.2152 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 0.2529 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3161 2.3020 -2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 3.2643 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 3.1237 -2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 0.2335 -4.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 -1.1443 -6.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 -1.1535 -7.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3608 0.2179 -6.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4764 1.1001 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5431 -0.7039 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 -2.9038 2.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2874 -1.3098 3.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4923 0.8997 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 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 45 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 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 13 1 0 0 0 0 13 58 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 30 2 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 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 2 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 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 31 33 1 0 0 0 0 31 32 2 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > ZINC01414754 $$$$ ZINC01414754 -OEChem-08230709443D 62 66 0 1 0 0 0 0 0999 V2000 -3.7747 -1.8561 -4.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 -1.0342 -3.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 0.3425 -3.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 1.1997 -2.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 0.7470 -1.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7473 1.6197 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 2.9460 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 3.4028 -2.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 2.5333 -3.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 2.9824 -4.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 1.1257 0.0868 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0551 0.0379 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 1.7297 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 2.4441 1.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 2.3395 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6728 2.8701 1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 1.5692 0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 1.2333 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 2.2840 -2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 1.9385 -3.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 2.4171 -3.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1897 1.8754 -4.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 2.0686 -4.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3278 1.0195 -5.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 1.0214 -4.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 0.2345 -4.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -0.5350 -5.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3711 -0.5401 -6.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4397 0.2290 -6.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 3.1427 3.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 1.5724 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7247 2.5338 1.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 0.2465 2.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5806 -0.8351 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 -2.0682 2.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 -2.2395 3.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2503 -1.1708 3.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8052 0.0681 2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 -3.4518 3.4737 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8049 -1.5000 -4.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 -1.7475 -5.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7532 -2.9062 -4.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9206 -1.3902 -3.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 -1.1427 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6102 -0.2875 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 3.6258 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 4.4383 -2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 3.3126 -4.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 1.2152 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 0.2530 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3161 2.3021 -2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 3.2644 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 3.1238 -2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 0.2337 -4.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3543 -1.1441 -6.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 -1.1533 -7.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3608 0.2181 -6.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2395 3.3441 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5431 -0.7039 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 -2.9038 2.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2874 -1.3098 3.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4923 0.8997 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 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 45 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 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 31 2 3 0 0 0 14 15 1 0 0 0 0 14 30 2 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 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 2 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 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 32 58 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > ZINC01414754 $$$$ ZINC01447585 -OEChem-08230709443D 60 64 0 0 0 0 0 0 0999 V2000 10.1167 2.3951 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6634 1.9965 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2106 1.0652 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8794 0.6975 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 1.2641 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 2.1947 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7855 2.5625 -0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 0.8933 -0.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1865 -0.3975 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 -0.3996 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 1.0076 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 1.7704 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 3.0986 -0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 3.6831 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 3.0042 0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 1.6738 -0.0002 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 -1.2896 1.6810 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 0.6711 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7541 1.4067 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3544 1.7327 1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5587 2.4114 1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1671 2.7561 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 2.4255 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3630 1.7507 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7042 3.6173 0.0583 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.7838 4.2888 1.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7947 4.3040 -1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9046 2.4766 0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 -1.5891 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 -1.6966 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -2.8041 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 -3.8114 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -3.7127 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 -2.6075 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6688 1.7363 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2083 3.4247 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5241 2.3125 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8988 0.6247 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5265 -0.0301 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 2.6335 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1421 3.2898 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8102 -1.2791 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 4.7622 0.0056 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 -1.3516 2.3020 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 2.3116 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3769 0.0501 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 0.0404 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8809 1.4600 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0255 2.6699 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0447 2.6949 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 1.4924 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7555 2.6673 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7569 1.6177 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7669 -0.9128 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 -2.8867 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3496 -4.6781 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4648 -4.5021 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 -2.5314 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 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 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 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 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 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 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC01447585 $$$$ ZINC01447651 -OEChem-08230709443D 61 65 0 0 0 0 0 0 0999 V2000 10.3771 3.3244 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9776 2.3581 -0.0801 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6665 1.9983 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2112 1.0649 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 0.6988 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9968 1.2650 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 2.1948 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7846 2.5644 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 0.8936 -0.0369 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1869 -0.3969 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 -0.3994 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 1.0076 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5908 1.7704 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 3.0987 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 3.6831 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 3.0042 0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 1.6738 -0.0002 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 -1.2896 1.6810 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 0.6711 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7541 1.4067 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3544 1.7327 1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5587 2.4114 1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1671 2.7561 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 2.4255 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3630 1.7507 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7042 3.6173 0.0583 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.7838 4.2888 1.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7947 4.3040 -1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9046 2.4766 0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 -1.5891 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 -1.6960 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 -2.8028 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 -3.8111 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 -3.7134 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -2.6083 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1706 2.9402 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8210 4.2488 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4445 3.5212 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8982 0.6243 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5255 -0.0281 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7687 2.6320 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 3.2913 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8108 -1.2784 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 4.7623 0.0064 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 -1.3516 2.3020 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 2.3116 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3769 0.0501 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 0.0404 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8809 1.4600 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0255 2.6699 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0447 2.6949 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 1.4924 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6776 1.5335 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8349 2.7514 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 -0.9117 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 -2.8845 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3497 -4.6777 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4663 -4.5035 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 -2.5328 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 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 42 1 0 0 0 0 8 43 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 44 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 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 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 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC01447651 $$$$ ZINC01451710 -OEChem-08230709443D 55 60 0 0 0 0 0 0 0999 V2000 -6.8436 -5.0388 2.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0693 -5.4399 3.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1343 -6.2281 4.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9605 -6.6150 3.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 -6.2060 2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6859 -5.4185 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4555 -4.9714 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7242 -3.6538 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4421 -2.4672 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7874 -1.2526 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 -1.2144 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 -2.4134 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3473 -3.6356 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3573 -2.0691 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 -0.7629 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 -0.2133 0.0252 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 -0.0169 1.3918 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 2.0970 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 1.4173 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 0.0366 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 -0.6814 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2545 -2.0396 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 3.4964 0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 -7.3697 4.2718 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9107 -7.4536 5.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0659 -6.7681 5.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4598 -8.1915 6.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2516 -8.2136 7.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8225 -8.9081 8.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 -9.5821 8.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 -9.5637 7.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2389 -8.8770 6.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 -8.8650 5.4619 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6147 -8.9321 10.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5736 -4.4243 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9735 -5.1403 3.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8505 -6.5026 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4148 -4.8543 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8586 -5.7181 -0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5217 -2.4941 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 -0.3329 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 -4.5623 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 1.9204 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3149 1.9717 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3585 -0.4851 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 -2.4284 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 3.9715 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 3.9913 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1960 -7.6901 7.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 -10.1221 9.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 -10.0890 7.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8305 -8.1362 5.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4634 -8.4626 10.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3151 -9.4183 10.7995 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 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 27 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 44 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 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 32 2 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 M END > ZINC01451710 $$$$ ZINC01468692 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -10.4815 -1.4769 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1604 -0.9320 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1276 -1.8168 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3824 -3.1795 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3365 -4.0860 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 -3.6424 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7588 -2.2717 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8172 -1.3549 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5638 -0.0197 0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3648 -1.7934 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1157 -0.5193 0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 -0.0646 0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 1.2582 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 2.0574 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1403 1.7357 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 3.0514 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 2.9891 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 1.7178 0.0015 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 0.0025 -0.0341 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6177 4.1468 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1147 5.4464 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9806 6.5214 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 6.3129 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 5.0218 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 3.9372 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2001 4.8212 -0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 5.9847 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4781 5.5689 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1550 5.3780 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4822 4.9914 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1354 4.8065 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4601 5.0030 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1314 5.3840 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6257 -2.0864 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6172 -2.0945 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2092 -0.6654 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4020 -3.5355 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5440 -5.1459 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2186 -4.3542 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4956 0.3749 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 -2.5028 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0592 -0.7017 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 3.9381 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 5.6125 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5894 7.5280 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 7.1572 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3883 2.9319 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8141 6.5831 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8305 6.5746 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6459 5.5268 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0097 4.8376 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1734 4.5082 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9705 4.8585 -2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6038 5.5375 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 40 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 41 1 0 0 0 0 10 11 2 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 43 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 44 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 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 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 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC01468692 $$$$ ZINC01468692 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -10.4815 -1.4769 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1604 -0.9320 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1276 -1.8168 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3824 -3.1795 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3365 -4.0860 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 -3.6424 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7588 -2.2717 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8172 -1.3549 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5638 -0.0197 0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3648 -1.7934 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1157 -0.5193 0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 -0.0646 0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 1.2582 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 2.0574 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1403 1.7357 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 3.0514 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 2.9891 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 1.7178 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9722 1.3830 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6177 4.1468 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1147 5.4464 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 6.5214 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 6.3129 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8559 5.0218 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 3.9372 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 4.8212 -0.0314 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0296 5.9847 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4780 5.5689 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1560 5.3796 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4832 4.9930 1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1353 4.8065 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4589 5.0014 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1302 5.3824 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6257 -2.0864 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6172 -2.0945 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2092 -0.6654 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4020 -3.5355 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5440 -5.1459 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2186 -4.3542 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4956 0.3749 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 -2.5028 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0592 -0.7017 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 3.9381 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 5.6125 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 7.5280 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0206 7.1572 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3883 2.9319 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8132 6.5819 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8312 6.5758 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6477 5.5297 2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0115 4.8405 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1733 4.5082 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9684 4.8556 -2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6017 5.5347 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 40 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 41 1 0 0 0 0 10 11 2 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 43 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 19 2 0 0 0 0 16 44 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 20 1 0 0 0 0 18 19 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 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 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC01468692 $$$$ ZINC01468822 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -10.0703 21.3497 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 19.9921 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1272 19.3762 -1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5273 18.1309 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2156 17.5019 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5090 18.1157 1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1050 19.3629 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5615 16.1443 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1411 16.3000 0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3960 15.1637 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0102 15.2441 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2514 14.0924 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8771 12.8474 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2683 12.7698 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0220 13.9248 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 11.6061 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5567 10.2887 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 9.4796 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 10.3159 0.0718 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 10.0200 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 11.5382 0.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4116 8.0085 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 7.3828 0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 7.3541 0.0543 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 5.9533 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 5.3232 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 3.8486 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 3.1273 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 1.7482 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 1.7835 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 3.1680 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 1.1169 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1538 21.2310 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7570 21.8951 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7732 21.9051 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3704 19.8678 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3017 17.6496 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2695 17.6223 2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3306 19.8443 2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8754 15.5987 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8580 15.5892 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 16.2094 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 14.1555 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7559 11.8061 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1004 13.8652 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5905 9.9762 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 7.8530 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8504 5.8786 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 3.6491 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 1.1917 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 2.0958 3.7196 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 0.9291 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 46 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 47 1 0 0 0 0 18 19 1 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 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC01468822 $$$$ ZINC01468822 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -10.0704 21.3498 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4164 19.9922 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1263 19.3751 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5264 18.1298 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2157 17.5020 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5100 18.1171 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1060 19.3643 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5616 16.1444 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1411 16.3001 0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3960 15.1638 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0102 15.2441 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2514 14.0924 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8771 12.8474 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2683 12.7698 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0220 13.9249 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 11.6061 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5567 10.2887 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 9.4796 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 10.3158 0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 12.3309 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 11.5382 0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4116 8.0085 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 7.3828 0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 7.3541 0.0543 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 5.9533 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 5.3232 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 3.8486 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 3.1273 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 1.7482 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 1.7835 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 3.1680 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 1.1169 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1539 21.2312 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7578 21.8962 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7726 21.9043 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3687 19.8657 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3000 17.6475 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2713 17.6247 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3324 19.8467 2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8747 15.5979 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8588 15.5902 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 16.2094 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 14.1555 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7559 11.8061 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1004 13.8653 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5905 9.9762 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 7.8530 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8504 5.8786 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 3.6491 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 1.1917 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 2.0958 3.7196 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 0.9291 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 47 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 21 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 24 48 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC01468822 $$$$ ZINC01468872 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 10.6135 -0.6358 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2139 -0.3481 -0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8531 0.9632 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8269 1.9500 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4674 3.2865 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1371 3.6496 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.6659 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5087 1.3137 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5516 0.3489 -0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 3.0495 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8023 2.1330 -0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 2.4978 -0.0164 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 1.5463 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 0.3705 -0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 1.9293 0.0022 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 -1.1424 1.9141 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 3.1588 0.0245 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 3.1993 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 4.0355 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5603 1.4748 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 0.1164 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1885 -0.2890 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2062 0.6551 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9004 2.0091 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 2.4202 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5042 0.2529 0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7471 -1.1553 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2326 -1.4088 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1154 -0.3451 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4780 -0.5775 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9588 -1.8738 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0772 -2.9380 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7131 -2.7060 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6050 -4.0423 0.0187 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.0652 -0.2018 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0806 -0.2095 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7625 -1.7156 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8711 1.6744 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2325 4.0488 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8624 4.6941 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2656 0.0696 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4440 4.0932 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 3.4351 -0.0099 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 -2.0788 -0.6185 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 -1.3418 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6942 2.7414 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3465 3.4738 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3067 -1.5965 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2984 -1.6047 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7404 0.6677 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1673 0.2539 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0235 -2.0547 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4529 -3.9505 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 7 2 0 0 0 0 6 41 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 42 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 44 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 45 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 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 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 27 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 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 M END > ZINC01468872 $$$$ ZINC01468872 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 10.6135 -0.6358 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2139 -0.3481 -0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8531 0.9632 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8269 1.9500 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4674 3.2865 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1371 3.6496 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.6659 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5087 1.3137 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5516 0.3489 -0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 3.0495 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8023 2.1330 -0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 2.4978 -0.0164 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 1.5463 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 0.3705 -0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 1.9293 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 1.9141 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 3.1588 0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 3.1993 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3073 3.9637 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 1.4748 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 0.1164 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 -0.2890 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2060 0.6551 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9002 2.0091 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5837 2.4202 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5040 0.2529 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7469 -1.1554 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2324 -1.4089 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1151 -0.3452 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4777 -0.5776 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9585 -1.8739 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0769 -2.9381 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7129 -2.7061 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6048 -4.0424 0.0588 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.0652 -0.2018 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0806 -0.2095 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7625 -1.7156 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8711 1.6744 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2325 4.0488 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8624 4.6941 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2656 0.0696 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4440 4.0932 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 3.4351 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0041 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0787 -0.6185 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4292 -1.3418 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6940 2.7414 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 3.4738 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3097 -1.5978 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2950 -1.6035 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7401 0.6677 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1670 0.2538 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0232 -2.0548 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4526 -3.9506 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 7 2 0 0 0 0 6 41 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 42 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 44 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 19 2 0 0 0 0 16 45 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 20 1 0 0 0 0 18 19 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 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 27 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 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 M END > ZINC01468872 $$$$ ZINC01468886 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -0.0301 -2.7047 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -2.0353 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2102 -0.6755 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3931 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 2.1046 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 1.4278 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 0.0406 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 -0.6217 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 2.1146 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 3.4127 0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 4.0984 0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 5.4460 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 6.0671 0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 6.1662 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 7.5366 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4125 7.7282 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9771 6.5390 0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0883 5.6121 0.0571 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 4.6310 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1182 9.0340 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3891 10.2214 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0475 11.4334 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4352 11.4709 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1641 10.2895 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5110 9.0747 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0812 12.6663 0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2695 13.8424 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1536 15.0628 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5286 14.9205 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3395 16.0397 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7760 17.3023 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4016 17.4459 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5892 16.3258 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8626 16.5054 0.1172 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -3.7828 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -2.4257 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 -2.4161 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.5580 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 3.1846 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 1.9788 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -0.8082 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 1.5633 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 3.6032 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 8.2979 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3095 10.1928 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4830 12.3541 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2436 10.3216 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0785 8.1558 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6353 13.8451 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6452 13.8541 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9693 13.9345 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4137 15.9280 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4102 18.1765 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9616 18.4322 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 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 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 44 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 45 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 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 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 27 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 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 M END > ZINC01468886 $$$$ ZINC01468886 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -0.0301 -2.7047 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -2.0353 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2102 -0.6755 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3931 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 2.1046 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 1.4278 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 0.0406 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 -0.6217 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 2.1146 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 3.4127 0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 4.0984 0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 5.4460 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 6.0671 0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 6.1662 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 7.5366 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4125 7.7282 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9771 6.5390 0.0625 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0883 5.6122 0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9642 6.3791 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1182 9.0340 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3891 10.2214 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0475 11.4334 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4352 11.4709 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1641 10.2895 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5110 9.0747 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0812 12.6662 0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2695 13.8423 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1536 15.0627 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5286 14.9204 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3395 16.0396 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7760 17.3022 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4016 17.4458 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5892 16.3257 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8626 16.5053 0.1265 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -3.7828 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -2.4257 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 -2.4161 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.5580 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 3.1846 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 1.9788 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -0.8082 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 1.5633 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 3.6032 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 8.2979 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3095 10.1928 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4830 12.3541 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2436 10.3215 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0785 8.1558 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6350 13.8443 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6455 13.8548 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9693 13.9344 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4137 15.9279 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4102 18.1764 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9616 18.4321 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 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 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 44 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 19 2 0 0 0 0 16 45 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 20 1 0 0 0 0 18 19 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 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 27 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 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 M END > ZINC01468886 $$$$ ZINC01468957 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -0.6207 7.2917 4.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 5.8587 4.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 4.8587 5.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2543 3.5443 5.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2962 3.2298 4.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 4.2303 3.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 5.5443 3.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 1.7968 3.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5134 1.1850 3.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 -0.1167 2.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 -0.7904 2.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 -2.1162 2.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 -2.7747 1.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 -2.1136 1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 -0.7793 2.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 -0.0641 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8810 -0.6020 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 0.4272 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1882 1.5043 1.8092 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6068 2.4031 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9923 1.1903 2.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1756 0.3752 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6008 -0.6551 0.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9613 1.4689 0.7622 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2676 1.4194 0.2582 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9834 2.5010 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3264 3.8206 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0787 4.9778 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4594 6.2089 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0914 6.3014 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3405 5.1543 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9503 3.9186 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4861 7.5176 0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 7.7582 5.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 7.8315 4.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4693 7.3219 5.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 5.1044 6.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 2.7631 5.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 3.9851 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 6.3255 2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 1.2571 4.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 1.7667 3.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 -0.2803 3.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 -2.6392 2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -3.8094 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 -2.6308 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 -1.6054 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6223 2.2903 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0603 2.4340 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1432 4.9072 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0393 7.1034 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2772 5.2310 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3657 3.0272 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4570 7.9425 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 14 2 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 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 47 1 0 0 0 0 18 19 1 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 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 3 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC01468957 $$$$ ZINC01468957 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -0.6206 7.2920 4.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 5.8597 4.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5474 4.8584 5.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 3.5446 5.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 3.2321 4.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5545 4.2340 3.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 5.5473 3.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 1.7999 3.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 1.1876 3.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3838 -0.1136 2.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 -0.7862 2.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9332 -2.1115 2.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1232 -2.7704 1.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -2.1104 1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 -0.7766 2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 -0.0626 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8799 -0.6010 1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 0.4272 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 1.5016 1.8176 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 1.8110 2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 1.1887 2.1611 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1756 0.3752 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6008 -0.6551 0.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9613 1.4689 0.7622 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2676 1.4194 0.2582 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9834 2.5010 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3264 3.8206 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0787 4.9778 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4594 6.2089 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0914 6.3014 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3405 5.1543 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9503 3.9186 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4861 7.5176 0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 7.7589 5.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 7.8325 4.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4679 7.3204 5.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9762 5.1025 6.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4456 2.7624 5.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9871 3.9903 2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 6.3295 2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 1.2594 4.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 1.7715 3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 -0.2758 3.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 -2.6337 2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 -3.8047 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1357 -2.6279 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0124 -1.6036 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6223 2.2903 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0603 2.4340 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1432 4.9072 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0393 7.1034 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2772 5.2310 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3657 3.0272 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4570 7.9425 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 14 2 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 47 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 21 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 24 48 1 0 0 0 0 25 26 2 3 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC01468957 $$$$ ZINC01469372 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 11.1137 11.1600 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3954 12.3896 -0.2336 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0428 12.3059 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4238 11.0686 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 10.9863 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2799 12.1495 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 13.3817 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2809 13.4652 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8901 14.6808 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0478 15.8284 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8929 17.0760 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3793 17.5972 1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1588 18.7386 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4429 19.3651 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9517 18.8472 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1769 17.7025 -1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3691 9.6610 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9813 9.4300 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 8.0549 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1051 7.5365 -0.0153 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3261 6.5613 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9672 8.4883 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 7.2986 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 7.8897 0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6004 5.9510 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 5.2309 0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 3.9328 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 3.1753 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 1.7786 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 1.7488 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 3.1305 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 3.8522 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 5.2099 0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1802 11.3689 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9317 10.5461 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7771 10.6271 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0139 10.1682 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 12.0870 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 14.2825 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3440 15.8551 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4979 15.7745 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1536 17.1102 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5428 19.1431 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0488 20.2590 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1737 19.3366 -2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7932 17.2978 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 10.1692 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4482 5.4798 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3637 3.4081 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 1.2500 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 1.1908 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 3.6482 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 5.6079 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 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 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 47 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 48 1 0 0 0 0 19 20 1 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 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC01469372 $$$$ ZINC01469372 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 11.1135 11.1596 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3953 12.3894 -0.2409 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0427 12.3058 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4237 11.0685 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 10.9863 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2799 12.1496 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 13.3818 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2809 13.4652 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8901 14.6808 -0.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0478 15.8286 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8929 17.0761 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3798 17.5987 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1593 18.7400 1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4429 19.3652 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9511 18.8460 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1763 17.7013 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3691 9.6610 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9813 9.4300 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 8.0549 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1051 7.5365 -0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9585 8.3565 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9672 8.4883 -0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 7.2986 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 7.8897 0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6004 5.9510 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 5.2309 0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 3.9328 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 3.1753 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 1.7786 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 1.7488 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 3.1305 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 3.8522 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 5.2099 0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1800 11.3685 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9319 10.5467 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7765 10.6258 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0138 10.1680 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 12.0872 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3132 14.2827 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 15.8543 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4983 15.7757 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1546 17.1127 2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5437 19.1456 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0488 20.2591 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1727 19.3344 -2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7922 17.2956 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 10.1692 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4482 5.4798 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3637 3.4081 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 1.2500 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 1.1908 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 3.6482 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 5.6079 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 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 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 48 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 22 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 49 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC01469372 $$$$ ZINC01469376 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 5.5274 -1.7242 -5.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0046 -1.4314 -3.9463 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7388 -1.8419 -2.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9341 -2.5101 -3.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6843 -2.9289 -1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 -2.6737 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 -2.0022 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -1.5895 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9671 -3.6465 -2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8240 -4.1251 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8791 -4.7166 -1.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6203 -4.5733 -3.1809 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2104 -4.9007 -3.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5065 -3.9556 -3.3458 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0500 -5.3707 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1568 -5.4283 -0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0043 -5.9060 -2.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1192 -6.5288 -1.4527 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0384 -7.0444 -2.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2115 -7.6998 -1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3391 -7.7621 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4351 -8.3800 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4171 -8.9314 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2971 -8.8671 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2022 -8.2555 -2.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4984 -9.5349 0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5020 -1.2496 -5.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 -2.8030 -5.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8461 -1.3432 -6.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2853 -2.7063 -4.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8093 -2.9976 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6883 -1.8016 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6868 -4.0471 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9191 -5.8601 -2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9436 -6.9933 -3.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5783 -7.3297 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5328 -8.4319 1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0633 -9.2969 -2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1101 -8.2054 -3.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2427 -8.9386 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 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 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 47 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 48 1 0 0 0 0 19 20 1 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 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC01469376 $$$$ ZINC01469376 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 5.5078 -1.7600 -5.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9816 -1.4730 -3.9467 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 -1.8795 -2.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9185 -2.5383 -3.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6709 -2.9530 -1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2122 -2.7031 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0166 -2.0410 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2643 -1.6324 -1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0845 -0.9845 -1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 -0.7642 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 -0.0387 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 -0.7551 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0349 -0.0895 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 1.2925 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 2.0089 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3295 1.3433 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9593 -3.6606 -2.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8190 -4.1341 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8791 -4.7166 -1.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6249 -4.5650 -3.1809 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1124 -3.7232 -4.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5093 -3.9505 -3.3458 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0500 -5.3707 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1568 -5.4283 -0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0043 -5.9060 -2.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1192 -6.5288 -1.4527 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0384 -7.0444 -2.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2115 -7.6998 -1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3391 -7.7621 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4351 -8.3800 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4171 -8.9314 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2971 -8.8671 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2022 -8.2555 -2.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4984 -9.5349 0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4788 -1.2778 -5.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6216 -2.8378 -5.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8242 -1.3831 -6.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2721 -2.7304 -4.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7946 -3.0239 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 -1.8445 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -0.1627 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 -1.7227 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 -1.8347 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 -0.6491 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0107 1.8126 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 3.0887 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 1.9031 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6803 -4.0587 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9191 -5.8601 -2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9436 -6.9933 -3.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5783 -7.3297 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5328 -8.4319 1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0633 -9.2969 -2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1101 -8.2054 -3.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2427 -8.9386 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 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 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 48 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 22 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 49 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC01469376 $$$$ ZINC01472054 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 -5.4520 5.2785 3.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2178 4.4303 3.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6119 4.0019 2.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 3.2327 2.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9938 2.8975 3.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 2.1151 3.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2239 1.6612 2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 1.9964 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8532 2.7803 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 3.1070 -0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2967 2.2149 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7205 2.7363 -2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8054 3.5871 -2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1910 4.0701 -3.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4981 3.6932 -4.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4159 2.8373 -4.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0277 2.3593 -3.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9859 4.2944 -6.0376 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.5042 0.0103 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5398 1.8698 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 1.9940 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 3.2841 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 3.2395 -0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 1.9179 0.1465 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5282 1.5883 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 1.1704 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 -0.1555 0.4743 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 -0.7144 0.2279 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 -1.2177 -0.7091 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 -1.2684 -0.4572 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 -2.0844 0.2047 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0814 4.4907 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 4.3845 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8378 5.5091 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4388 6.7415 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 6.8534 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 5.7345 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1554 6.1500 2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1658 4.6846 2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9141 5.6052 4.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5143 3.5588 3.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 5.0242 3.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 3.2470 4.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 1.8542 4.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 1.0468 2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8486 1.2281 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1673 2.1439 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3489 3.8777 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0359 4.7382 -3.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8748 2.5424 -5.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1828 1.6915 -3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -2.5155 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 -2.6213 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 3.4234 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 5.4273 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 7.6197 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 7.8181 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 5.8231 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 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 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 19 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 11 47 1 0 0 0 0 11 48 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 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 19 20 1 0 0 0 0 19 29 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 33 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 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 3 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 37 2 0 0 0 0 36 57 1 0 0 0 0 37 38 1 0 0 0 0 37 58 1 0 0 0 0 38 59 1 0 0 0 0 M END > ZINC01472054 $$$$ ZINC01472054 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 -5.4535 5.2801 3.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2194 4.4322 3.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6129 4.0030 2.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 3.2339 2.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 2.8996 3.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 2.1173 3.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 1.6626 2.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 1.9970 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8537 2.7807 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 3.1066 -0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2963 2.2140 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7196 2.7345 -2.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8044 3.5852 -2.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 4.0673 -3.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4961 3.6896 -4.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 2.8339 -4.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0262 2.3567 -3.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9832 4.2898 -6.0431 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 1.5039 0.0089 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5393 1.8689 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 1.9938 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 3.2838 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 3.2395 -0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 1.9179 0.1465 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8335 4.0153 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 1.1704 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 -0.1555 0.4743 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 -0.7145 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 -0.0044 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 -0.7096 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 -1.2691 -0.4577 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 -2.0845 0.2063 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0816 4.4901 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 4.3834 -1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 5.5077 -1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4385 6.7405 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 6.8530 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 5.7343 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1567 6.1512 2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1670 4.6858 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9160 5.6074 4.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5161 3.5611 3.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5059 5.0265 3.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 3.2496 4.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4711 1.8571 4.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 1.0483 2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8481 1.2272 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 2.1434 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3484 3.8763 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0344 4.7353 -3.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8724 2.5384 -5.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 1.6890 -3.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1952 -2.5157 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 -2.6212 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 3.4220 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7402 5.4255 -2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 7.6185 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0235 7.8179 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 5.8233 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 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 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 19 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 11 47 1 0 0 0 0 11 48 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 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 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 33 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 3 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 37 2 0 0 0 0 36 57 1 0 0 0 0 37 38 1 0 0 0 0 37 58 1 0 0 0 0 38 59 1 0 0 0 0 M END > ZINC01472054 $$$$ ZINC01472058 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 -3.3000 -2.6394 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 -1.4675 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 -1.9008 0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0139 -0.9737 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 0.3242 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 1.2653 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 0.9147 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 -0.3785 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3123 -1.3267 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6258 -2.5994 0.8414 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 -3.5874 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -4.9506 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 -5.0940 1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 -6.3442 2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2049 -7.4522 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 -7.3102 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 -6.0596 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 -5.8814 -2.1239 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 -0.7572 0.5854 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3586 0.1433 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 -1.5602 1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7253 -1.1371 3.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8901 -2.1890 3.9621 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 -3.3085 3.1493 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.2429 3.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1012 -2.9022 1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 -3.6196 0.7256 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4788 -2.9359 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 -1.6095 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -0.9907 -1.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 -0.4997 -2.8232 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -3.6273 -1.5144 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 0.2504 3.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 1.3280 2.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7809 2.6164 3.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 2.8382 4.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 1.7717 5.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 0.4795 4.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0427 -3.4443 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2223 -2.9999 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3206 -2.3088 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -0.6625 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4152 -1.1070 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 0.5996 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 2.2766 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 1.6527 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6661 -3.5632 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 -3.3791 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 -4.2289 2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 -6.4557 3.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 -8.4290 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2633 -8.1759 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 -4.5804 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 -3.1629 -2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 1.1558 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 3.4527 2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 3.8477 4.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 1.9504 5.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 -0.3526 5.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 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 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 19 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 11 47 1 0 0 0 0 11 48 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 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 29 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 33 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 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 3 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 37 2 0 0 0 0 36 57 1 0 0 0 0 37 38 1 0 0 0 0 37 58 1 0 0 0 0 38 59 1 0 0 0 0 M END > ZINC01472058 $$$$ ZINC01472058 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 -3.2997 -2.6482 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3386 -1.4752 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.9069 0.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 -0.9786 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 0.3189 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6706 1.2612 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9886 0.9122 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 -0.3806 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 -1.3300 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6258 -2.6023 0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 -3.5903 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 -4.9533 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 -5.0967 1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 -6.3467 2.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -7.4545 1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 -7.3125 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -6.0621 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -5.8840 -2.1248 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7482 -0.7576 0.5853 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3554 0.1436 0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 -1.5605 1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 -1.1376 3.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8906 -2.1889 3.9621 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1278 -3.3083 3.1493 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8549 -2.1882 4.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 -2.9021 1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 -3.6195 0.7256 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 -2.9352 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2545 -1.6092 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5062 -0.9900 -1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 -0.4987 -2.8231 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 -3.6259 -1.5142 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 0.2496 3.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0352 1.3279 2.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 2.6160 3.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9393 2.8367 4.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 1.7695 5.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6093 0.4776 4.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 -3.4528 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 -3.0087 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 -2.3189 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 -0.6705 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 -1.1148 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 0.5931 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 2.2722 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 1.6512 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6679 -3.5673 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 -3.3810 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 -4.2317 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1087 -6.4581 3.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 -8.4311 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 -8.1780 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 -4.5788 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0894 -3.1613 -2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6901 1.1565 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 3.4528 2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 3.8460 4.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7078 1.9474 5.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1558 -0.3550 5.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 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 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 19 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 11 47 1 0 0 0 0 11 48 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 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 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 33 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 3 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 37 2 0 0 0 0 36 57 1 0 0 0 0 37 38 1 0 0 0 0 37 58 1 0 0 0 0 38 59 1 0 0 0 0 M END > ZINC01472058 $$$$ ZINC01472059 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 -3.3251 -0.3334 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 0.4821 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 -0.4037 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 0.1642 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 1.5436 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 2.1192 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8216 1.3216 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 -0.0552 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4484 -0.6387 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 -1.9930 -0.0898 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -2.6097 -1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9861 -4.0839 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7455 -4.6071 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 -5.9593 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -6.7893 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 -6.2674 -2.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 -4.9130 -2.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 -4.2554 -3.8990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 -0.9216 0.1287 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6388 -1.9686 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7496 -0.5283 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -0.7465 2.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4850 -0.2241 3.3801 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4023 0.3397 2.4797 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2532 0.8057 2.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9341 0.1423 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4699 0.5063 0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9481 -0.0458 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7781 -0.7220 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3264 -1.2692 -2.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9680 -1.7034 -3.3338 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6455 0.0869 -2.2511 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 -1.4424 3.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -0.9257 4.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 -1.5745 4.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 -2.7412 4.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 -3.2612 3.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8424 -2.6179 2.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1785 0.3423 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2883 -0.9490 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4274 -0.9746 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 1.0977 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 1.1233 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4355 2.1690 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7935 3.1945 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 1.7751 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 -2.1563 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 -2.4672 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 -3.9592 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 -6.3676 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 -7.8456 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7348 -6.9158 -3.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2954 -0.2992 -3.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4884 0.5668 -2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0155 -0.0170 4.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 -1.1726 5.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 -3.2482 4.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 -4.1724 2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 -3.0251 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 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 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 19 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 11 47 1 0 0 0 0 11 48 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 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 29 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 33 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 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 3 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 37 2 0 0 0 0 36 57 1 0 0 0 0 37 38 1 0 0 0 0 37 58 1 0 0 0 0 38 59 1 0 0 0 0 M END > ZINC01472059 $$$$ ZINC01472059 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 -3.3250 -0.3370 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 0.4790 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 -0.4063 -0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 0.1621 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 1.5415 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 2.1176 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 1.3205 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 -0.0564 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -0.6404 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 -1.9947 -0.0898 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 -2.6112 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 -4.0856 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7474 -4.6091 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 -5.9614 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 -6.7912 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 -6.2690 -2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 -4.9145 -2.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -4.2565 -3.8994 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9315 -0.9223 0.1287 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6396 -1.9694 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7499 -0.5288 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4912 -0.7473 2.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4858 -0.2256 3.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4037 0.3373 2.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 -0.2303 4.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9349 0.1408 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4710 0.5044 0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9482 -0.0464 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7775 -0.7216 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -1.2679 -2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 -1.7013 -3.3341 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6453 0.0862 -2.2514 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 -1.4438 3.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 -0.9276 4.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -1.5769 4.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -2.7437 4.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 -3.2633 3.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8436 -2.6194 2.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1787 0.3383 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2880 -0.9525 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 -0.9784 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 1.0945 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 1.1204 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 2.1666 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 3.1930 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 1.7744 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -2.1581 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 -2.4683 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7497 -3.9613 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 -6.3699 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 -7.8476 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -6.9173 -3.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2947 -0.2993 -3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4887 0.5653 -2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0158 -0.0188 4.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -1.1754 5.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -3.2511 4.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -4.1745 2.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3456 -3.0263 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 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 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 19 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 11 47 1 0 0 0 0 11 48 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 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 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 33 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 3 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 37 2 0 0 0 0 36 57 1 0 0 0 0 37 38 1 0 0 0 0 37 58 1 0 0 0 0 38 59 1 0 0 0 0 M END > ZINC01472059 $$$$ ZINC01472223 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 4.7676 -0.6271 -4.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4408 -1.0935 -3.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 -0.7822 -4.8159 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 -1.1328 -4.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -1.7575 -3.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 -2.1180 -2.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 -1.8472 -3.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -1.2192 -4.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 -0.8599 -5.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 -0.2424 -6.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 0.0055 -7.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 0.6911 -8.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4856 2.0714 -8.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 2.7002 -9.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 1.9489 -10.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 0.5687 -10.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 -0.0602 -9.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -2.8019 -1.4935 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3789 -2.9228 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 -1.9769 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -0.7662 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 -0.4180 0.6351 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3510 -1.4029 0.3947 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2884 -1.4020 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7969 -2.3512 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3400 -3.4927 -0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 -4.4061 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -4.1529 -1.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 -5.2057 -2.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 -6.0410 -2.7086 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9876 -5.6666 -1.6531 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3890 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 2.0928 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 1.4176 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 0.0346 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 -0.6791 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 -1.1344 -5.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 0.4499 -4.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5812 -0.8646 -3.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2749 -0.5863 -2.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 -2.1706 -3.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 -1.9664 -2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 -2.1267 -3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0897 -1.0082 -5.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4254 -0.9402 -7.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6257 0.6443 -6.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 2.6584 -7.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 3.7785 -9.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 2.4403 -11.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 -0.0182 -11.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 -1.1385 -9.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 -5.8787 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4081 -6.3452 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 1.9172 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 3.1727 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 1.9722 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 -0.4876 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -1.7589 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 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 11 46 1 0 0 0 0 11 47 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 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 28 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 32 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 36 2 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 M END > ZINC01472223 $$$$ ZINC01472223 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 4.7805 -0.6359 -4.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4514 -1.1006 -3.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3875 -0.7861 -4.8016 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 -1.1348 -4.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 -1.7608 -3.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 -2.1194 -2.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.8454 -3.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 -1.2161 -4.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 -0.8587 -5.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 -0.2399 -6.4412 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 0.0113 -7.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 0.6979 -8.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 2.0782 -8.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 2.7078 -9.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 1.9574 -10.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 0.5773 -10.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1848 -0.0525 -9.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5742 -2.8047 -1.4889 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3791 -2.9281 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 -1.9790 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 -0.7697 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -0.4104 0.6228 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3585 -1.3904 0.3743 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5144 0.4186 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 -2.3434 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 -3.4828 -0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -4.4012 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 -4.1580 -1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4145 -5.2172 -2.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 -6.0576 -2.6802 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 -5.6582 -1.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 -0.0100 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 1.3831 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 2.0847 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 1.4072 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 0.0241 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -0.6873 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9477 -1.1422 -5.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 0.4414 -4.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5920 -0.8759 -3.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2842 -0.5944 -2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 -2.1780 -3.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 -1.9722 -2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 -2.1234 -3.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 -1.0026 -5.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 -0.9332 -7.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 0.6506 -6.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 2.6644 -7.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 3.7861 -9.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 2.4495 -11.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 -0.0089 -11.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -1.1308 -9.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9287 -5.8631 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 -6.3414 -2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 1.9131 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1664 3.1646 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 1.9600 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3499 -0.4999 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2412 -1.7671 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 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 11 46 1 0 0 0 0 11 47 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 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 32 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 36 2 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 M END > ZINC01472223 $$$$ ZINC01472224 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 6.7790 -0.8220 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4666 -0.0949 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 0.3993 2.6332 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7306 1.0754 2.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 1.2540 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 1.9460 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 2.4521 2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9302 2.2725 3.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 1.5844 3.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7165 1.4072 4.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 1.9573 6.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8359 1.6643 7.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5954 0.5066 8.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 0.2352 9.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2913 1.1269 9.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5278 2.2873 8.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8003 2.5559 7.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2778 2.1438 -0.1246 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9194 1.7421 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 3.6124 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 4.6217 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.7546 -0.7829 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 5.4932 -0.5764 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 6.1655 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 4.1753 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 3.4566 -0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2293 2.1127 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0567 1.4411 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 0.0106 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 -1.1242 -0.2571 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 1.3840 -0.1495 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 4.4493 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3007 5.3881 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 5.2201 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1680 4.1280 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3088 3.1958 -1.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9433 3.3512 -1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2058 -1.1989 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4796 -0.1297 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 -1.6553 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 -0.7872 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6588 0.7384 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 0.8560 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 2.9887 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 2.6689 4.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9448 3.0359 5.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0521 1.5104 6.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 -0.1879 7.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 -0.6716 9.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8602 0.9167 10.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2812 2.9840 9.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 3.4626 7.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 0.4154 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2495 1.8378 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 6.2437 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3399 5.9451 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2358 4.0030 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 2.3449 -2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 2.6231 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 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 11 46 1 0 0 0 0 11 47 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 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 28 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 32 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 36 2 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 M END > ZINC01472224 $$$$ ZINC01472224 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 6.7781 -0.8208 1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4659 -0.0939 1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9053 0.4003 2.6376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 1.0762 2.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1245 1.2546 1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 1.9465 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 2.4526 2.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9274 2.2731 3.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1262 1.5852 3.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7128 1.4082 4.9066 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 1.9583 6.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8302 1.6655 7.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 0.5079 8.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 0.2367 9.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2839 1.1286 9.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5208 2.2889 8.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7942 2.5573 7.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 2.1440 -0.1233 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9202 1.7424 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 3.6126 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 4.6220 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.7546 -0.7828 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 5.4932 -0.5763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 6.6470 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 4.1753 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 3.4566 -0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2292 2.1126 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 1.4411 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0817 0.0106 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1016 -1.1242 -0.2567 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 1.3837 -0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 4.4498 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3005 5.3888 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 5.2210 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1686 4.1289 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 3.1965 -1.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9443 3.3517 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2057 -1.1977 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4783 -0.1283 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 -1.6540 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 -0.7863 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6585 0.7394 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5877 0.8566 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3983 2.9890 2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 2.6696 4.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 3.0369 5.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 1.5113 6.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8332 -0.1868 7.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 -0.6701 9.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 0.9185 10.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 2.9858 9.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 3.4640 7.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3567 0.4151 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 1.8374 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9078 6.2444 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 5.9461 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 4.0041 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7088 2.3457 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2747 2.6235 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 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 11 46 1 0 0 0 0 11 47 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 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 32 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 36 2 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 M END > ZINC01472224 $$$$ ZINC01472246 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 3.4373 -1.0921 -3.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 -0.7821 -4.8206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1147 -1.1332 -4.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 -1.7621 -3.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 -2.1179 -2.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4405 -1.8528 -3.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 -1.2206 -4.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 -0.8613 -5.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2183 -0.2447 -6.4544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9434 0.0027 -7.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 0.6874 -8.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7903 0.9791 -8.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 1.6031 -9.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 1.9446 -10.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 1.6583 -10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 1.0292 -9.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1721 0.6697 -9.1619 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5762 -2.8017 -1.4945 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3792 -2.9222 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 -1.9770 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -0.7662 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 -0.4180 0.6351 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3509 -1.4031 0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2882 -1.4022 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 -2.3515 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3398 -3.4931 -0.8803 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 -4.4066 -1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -4.1530 -1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 -5.2055 -2.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 -6.0404 -2.7108 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9871 -5.6671 -1.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3890 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 2.0928 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 1.4176 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 0.0346 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 -0.6791 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3820 -0.7596 -4.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 -0.5841 -2.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4723 -2.1689 -3.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 -1.9739 -2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 -2.1366 -3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 -1.0104 -5.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 -0.9431 -7.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 0.6420 -6.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5401 0.7162 -8.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 1.8278 -10.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 2.4356 -11.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8794 1.9257 -11.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9103 -5.8793 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4076 -6.3457 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 1.9172 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 3.1727 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 1.9722 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 -0.4876 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -1.7589 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 28 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 32 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 54 1 0 0 0 0 36 37 1 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 M END > ZINC01472246 $$$$ ZINC01472246 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 3.4484 -1.0995 -3.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 -0.7861 -4.8057 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -1.1353 -4.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 -1.7655 -3.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -2.1193 -2.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 -1.8509 -3.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 -1.2173 -4.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 -0.8600 -5.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 -0.2421 -6.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 0.0088 -7.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5138 0.6945 -8.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 0.9839 -8.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 1.6088 -9.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2353 1.9536 -10.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 1.6696 -10.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 1.0395 -9.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1446 0.6829 -9.1585 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 -2.8046 -1.4897 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3795 -2.9277 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 -1.9792 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2694 -0.7698 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3846 -0.4108 0.6234 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 -1.3912 0.3756 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 0.4184 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8013 -2.3441 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3455 -3.4837 -0.8955 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5079 -4.4019 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 -4.1580 -1.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 -5.2167 -2.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 -6.0565 -2.6837 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0005 -5.6589 -1.6647 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 -0.0103 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 1.3828 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 2.0843 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 1.4067 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4059 0.0237 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -0.6877 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 -0.7683 -4.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2817 -0.5926 -2.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 -2.1766 -3.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7632 -1.9799 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4281 -2.1331 -3.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0795 -1.0045 -5.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4127 -0.9357 -7.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 0.6487 -6.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 0.7184 -8.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 1.8317 -10.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 2.4453 -11.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8440 1.9395 -11.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9277 -5.8642 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 -6.3420 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9513 1.9129 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 3.1642 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3118 1.9594 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 -0.5004 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2412 -1.7675 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 32 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 54 1 0 0 0 0 36 37 1 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 M END > ZINC01472246 $$$$ ZINC01472247 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 5.4670 -0.0935 1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9072 0.4008 2.6341 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 1.0761 2.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 1.2588 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 1.9459 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 2.4570 2.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9297 2.2734 3.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 1.5856 3.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 1.4093 4.9039 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 1.9595 6.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 1.6674 7.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 0.9577 7.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 0.6935 8.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 1.1305 9.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1065 1.8357 9.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3774 2.1046 8.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 2.9898 8.6214 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2777 2.1436 -0.1244 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9185 1.7400 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 3.6124 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 4.6197 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 5.7537 -0.7863 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 5.4951 -0.5795 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7964 6.1688 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 4.1777 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 3.4614 -0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 2.1172 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 1.4434 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0863 0.0129 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 -1.1219 -0.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 1.3907 -0.1484 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4349 4.4445 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 5.3821 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6702 5.2114 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1715 4.1178 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3105 3.1866 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 3.3447 -1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4023 -0.6108 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 -0.7864 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6586 0.7397 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 0.8641 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 2.9973 2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 2.6698 4.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 3.0379 5.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0519 1.5119 6.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 0.6124 6.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6754 0.1418 8.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8610 0.9206 10.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 2.1764 10.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 0.4219 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 1.8460 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9161 6.2389 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3469 5.9355 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2391 3.9906 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7073 2.3345 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 2.6175 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 28 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 32 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 54 1 0 0 0 0 36 37 1 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 M END > ZINC01472247 $$$$ ZINC01472247 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 5.4663 -0.0925 1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9055 0.4018 2.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 1.0769 2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 1.2594 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9308 1.9463 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 2.4574 2.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 2.2740 3.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 1.5864 3.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 1.4103 4.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 1.9605 6.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 1.6686 7.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0138 0.9591 7.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7432 0.6951 8.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2849 1.1321 9.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0993 1.8371 9.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3711 2.1058 8.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 2.9908 8.6231 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2778 2.1438 -0.1231 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9193 1.7403 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 3.6126 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 4.6200 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 5.7537 -0.7864 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 5.4951 -0.5796 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 6.6451 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 4.1777 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 3.4614 -0.0648 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2293 2.1171 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 1.4434 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 0.0129 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 -1.1219 -0.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3936 1.3904 -0.1499 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4352 4.4450 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3064 5.3828 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6701 5.2123 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1721 4.1187 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3116 3.1873 -1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 3.3452 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4015 -0.6097 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 -0.7856 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 0.7406 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 0.8647 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 2.9976 2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 2.6704 4.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 3.0389 5.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 1.5127 6.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 0.6137 6.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6695 0.1435 8.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8534 0.9223 10.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7411 2.1779 10.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 0.4216 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 1.8455 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 6.2395 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3464 5.9365 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2398 3.9916 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7089 2.3352 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 2.6179 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 32 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 54 1 0 0 0 0 36 37 1 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 M END > ZINC01472247 $$$$ ZINC01473660 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 -5.4769 -10.2261 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9831 -9.0512 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1801 -7.9338 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8544 -7.9902 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 -9.1802 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1639 -10.2887 1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9883 -6.7969 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -5.5627 0.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 -4.7761 0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 -5.4587 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -6.7704 0.6931 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -7.8593 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 -8.8659 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 -9.9347 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 -10.0084 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 -9.0093 2.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 -7.9356 2.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 -11.4767 1.6551 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -4.8069 0.5741 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -3.0546 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -2.2772 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 -2.8515 0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -0.9439 0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -0.2212 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 1.0750 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 1.8153 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 3.1601 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 3.8521 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 3.2133 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7438 1.8726 1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 1.1738 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 1.2511 2.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 3.8987 1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 -11.0981 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0090 -9.0089 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5764 -7.0173 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 -9.2318 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 -11.2087 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 -8.8111 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 -10.7158 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3928 -9.0692 3.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 -7.1561 2.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 -2.6799 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -2.9364 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 -0.4848 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 1.6113 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 3.6588 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 4.8926 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 0.1343 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4772 1.3099 3.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 4.3359 2.7426 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 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 19 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 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 3 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > ZINC01473660 $$$$ ZINC01485686 -OEChem-08230709443D 58 63 0 0 0 0 0 0 0999 V2000 -6.6209 6.2611 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0228 7.5589 0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6639 7.6126 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 6.4438 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 6.5025 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 7.7413 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 8.9037 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0153 8.8457 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 9.9940 0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 5.2558 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 5.1930 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 5.9697 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 3.8550 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 3.1770 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 1.7860 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 -1.2054 1.7356 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 3.1356 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 4.0437 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 1.0541 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6872 1.7643 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 1.1046 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 -0.2954 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 -1.0148 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -0.3369 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0446 -2.3528 -0.0462 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 -3.1294 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 -2.4157 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9124 -1.2036 -0.0571 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 -3.6624 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 -4.9013 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3037 -6.0636 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6899 -6.0057 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3385 -4.7726 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6007 -3.6037 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6974 -4.7190 -0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2955 -3.4212 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4165 -7.1540 -0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7062 6.3612 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3142 5.7212 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2983 5.7110 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 5.4873 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 7.7893 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 9.8614 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9599 10.3309 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 3.7254 0.0019 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 -2.1303 1.1780 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 2.8442 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8049 1.6621 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 -0.8853 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4832 -4.9492 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8044 -7.0213 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1021 -2.6472 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9726 -2.8715 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9892 -2.8808 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3808 -3.5213 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -7.4813 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 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 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 45 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 29 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 51 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 54 1 0 0 0 0 36 37 1 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 M END > ZINC01485686 $$$$ ZINC01485686 -OEChem-08230709443D 58 63 0 0 0 0 0 0 0999 V2000 -6.6209 6.2611 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0228 7.5589 0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6639 7.6126 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 6.4438 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 6.5025 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 7.7413 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 8.9037 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0153 8.8457 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 9.9940 0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 5.2558 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 5.1930 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 3.8230 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 3.8550 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 3.1770 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 1.7860 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 1.7356 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 3.1356 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 4.0437 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 1.0541 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6872 1.7643 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 1.1046 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 -0.2954 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 -1.0148 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -0.3369 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0446 -2.3528 -0.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 -3.1294 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 -2.4157 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9124 -1.2036 -0.0604 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 -3.6624 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 -4.9013 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3036 -6.0636 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6898 -6.0057 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3385 -4.7726 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6007 -3.6037 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6974 -4.7190 -0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2955 -3.4212 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4164 -7.1540 -0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7062 6.3612 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3142 5.7212 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2983 5.7110 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 5.4873 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 7.7893 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 9.8614 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9599 10.3309 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 3.7254 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 1.1780 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 2.8442 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8049 1.6621 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 -0.8853 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 -4.9492 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 -7.0213 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1021 -2.6472 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9726 -2.8710 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9891 -2.8813 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3808 -3.5213 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -7.4808 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 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 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 12 19 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 46 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 29 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 51 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 54 1 0 0 0 0 36 37 1 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 M END > ZINC01485686 $$$$ ZINC01485686 -OEChem-08230709443D 58 63 0 0 0 0 0 0 0999 V2000 -6.6209 6.2611 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0228 7.5589 0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6639 7.6126 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 6.4438 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 6.5025 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 7.7413 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 8.9037 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0153 8.8457 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 9.9940 0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 5.2558 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 5.1930 0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 3.8231 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 3.8550 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 3.1770 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 1.7860 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 1.7356 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 3.1356 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 4.0437 0.0416 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 1.0541 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6872 1.7643 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 1.1046 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 -0.2954 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 -1.0148 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -0.3369 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0446 -2.3528 -0.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8877 -0.9830 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 -2.4157 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9124 -1.2036 -0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 -3.6624 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 -4.9013 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3036 -6.0636 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6898 -6.0057 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3385 -4.7726 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6007 -3.6037 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6974 -4.7190 -0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2955 -3.4212 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4164 -7.1540 -0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7062 6.3612 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3142 5.7209 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2983 5.7113 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 5.4873 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 7.7893 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 9.8614 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9599 10.3306 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 3.7254 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 1.1780 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 2.8442 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8049 1.6621 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 -0.8853 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 -4.9492 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 -7.0213 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1021 -2.6472 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9726 -2.8710 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9891 -2.8813 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3808 -3.5213 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -7.4808 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 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 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 12 19 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 46 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 29 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 51 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 54 1 0 0 0 0 36 37 1 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 M END > ZINC01485686 $$$$ ZINC01485686 -OEChem-08230709443D 58 63 0 0 0 0 0 0 0999 V2000 -6.6209 6.2611 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0228 7.5589 0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6639 7.6126 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 6.4438 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 6.5025 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 7.7413 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 8.9037 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0153 8.8457 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 9.9940 0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 5.2558 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 5.1930 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 3.8230 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 3.8550 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 3.1770 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 1.7860 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 1.7356 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 3.1356 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 4.0437 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 1.0541 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6872 1.7643 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 1.1046 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 -0.2954 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 -1.0148 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -0.3369 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0446 -2.3528 -0.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 -3.1294 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 -2.4157 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9124 -1.2036 -0.0604 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 -3.6624 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 -4.9013 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3036 -6.0636 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6898 -6.0057 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3385 -4.7726 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6007 -3.6037 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6974 -4.7190 -0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2955 -3.4212 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4164 -7.1540 -0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7062 6.3612 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3142 5.7212 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2983 5.7110 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 5.4873 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 7.7893 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 9.8614 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9599 10.3309 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 3.7254 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 1.1780 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 2.8442 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8049 1.6621 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 -0.8853 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 -4.9492 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 -7.0213 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1021 -2.6472 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9726 -2.8710 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9891 -2.8813 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3808 -3.5213 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -7.4808 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 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 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 12 19 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 46 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 29 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 51 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 54 1 0 0 0 0 36 37 1 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 M END > ZINC01485686 $$$$ ZINC01488412 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 -4.9282 1.8475 -4.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6671 3.1525 -5.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6391 2.9306 -6.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6552 4.2347 -5.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4061 3.5746 -4.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6929 3.8135 -2.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4859 3.6732 -2.9935 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3177 4.2084 -1.8582 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5895 4.3686 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1706 4.0555 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4496 4.2151 1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1502 4.6862 1.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 4.9993 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 4.8468 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 5.5133 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 4.3845 0.2803 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 4.6135 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 3.5968 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 4.2847 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 5.6110 0.1803 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8022 6.3499 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 5.7785 0.2597 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5428 3.5792 -0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 2.2676 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 1.5820 -0.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 2.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 1.4721 0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0621 0.0747 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0525 -0.5922 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 -1.9727 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 -2.6920 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 -2.0314 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 -0.6495 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -2.9385 1.5911 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6490 1.0765 -4.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 1.5306 -5.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2356 2.0055 -4.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1655 3.8604 -6.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 2.6138 -7.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3600 2.1597 -6.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9627 4.3927 -4.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1004 3.9178 -6.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 5.1644 -5.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2720 4.3815 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1854 3.6879 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9010 3.9721 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5884 4.8102 2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8337 5.0957 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9351 6.0615 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 6.1767 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 3.4781 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 1.7286 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 1.9343 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 -0.0315 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 -2.4912 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1677 -3.7716 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6553 -0.1339 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 6 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 44 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 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 26 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 57 1 0 0 0 0 M END > ZINC01488412 $$$$ ZINC01489642 -OEChem-08230709443D 71 76 0 1 0 0 0 0 0999 V2000 -6.0459 -3.4875 2.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7433 -3.7290 2.1149 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 -2.6546 1.6166 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9367 -2.6390 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4698 -2.9435 2.1307 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4910 -3.0928 3.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 -4.2095 1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9469 -4.3517 0.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9964 -5.1941 1.4626 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2304 -4.9832 1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9051 -5.9395 2.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 -6.5001 0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 -1.6738 1.8414 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 -0.7586 1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0352 -1.2998 2.1427 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 0.7115 1.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 0.9410 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 2.3350 1.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 2.7118 0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 1.7601 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 2.1451 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 3.4789 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 4.4300 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 4.0495 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 3.8968 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2102 4.2030 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9009 3.1939 2.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9654 1.8828 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6425 0.9262 2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2779 1.2264 3.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2352 2.4888 4.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5449 3.5007 3.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4833 4.8107 3.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8098 5.7729 3.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1728 5.4814 2.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 6.5533 1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 6.8662 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 7.8603 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 8.5559 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 8.2502 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4223 7.2538 1.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 9.5382 -0.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9462 0.2491 4.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8240 -3.5036 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2445 -4.2649 3.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0385 -2.5143 3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 -7.1570 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3855 -6.3756 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8335 -6.9394 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7990 -0.8799 2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 1.2660 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1009 1.0569 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 0.3864 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 0.5956 2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 0.7187 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 1.4041 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 5.4712 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 4.7928 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 3.0885 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 4.7858 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4793 1.6372 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 -0.0793 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7297 2.7077 5.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9719 5.0511 4.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7669 6.7763 3.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5974 6.3280 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 8.1009 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 8.7931 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 7.0167 2.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 10.4159 -0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8781 0.1716 4.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 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 12 1 0 0 0 0 10 11 2 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 35 2 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 31 2 0 0 0 0 30 43 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 42 1 0 0 0 0 40 41 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 43 71 1 0 0 0 0 M END > ZINC01489642 $$$$ ZINC01499708 -OEChem-08230709443D 56 58 0 0 0 0 0 0 0999 V2000 -11.8597 4.3196 1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6960 5.2541 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4333 4.7433 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3623 5.6039 1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5607 6.9761 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8258 7.4831 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8928 6.6231 1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4806 7.2626 1.7638 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.0429 8.9737 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1191 5.1032 0.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0637 6.0479 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7689 5.3140 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7505 3.9359 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 3.2565 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3705 3.9786 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 5.3561 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5962 6.0273 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 7.3856 0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 8.0566 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5245 1.7826 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3916 1.1522 0.1897 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 1.7950 0.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 1.1869 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 0.0799 0.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 1.8665 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 3.1405 1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 3.7725 2.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3786 3.1455 2.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 1.8784 1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 1.2395 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7119 1.2688 1.6057 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 3.7712 2.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0242 5.0103 2.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9567 4.0918 2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7747 4.7939 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6894 3.3974 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2800 3.6747 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7274 7.6476 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9118 9.3302 2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3207 9.4653 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0532 9.2038 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9708 6.6714 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2881 6.6759 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6631 3.3820 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 3.4576 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 5.9149 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 9.1345 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6656 7.7713 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 7.7758 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4489 1.2273 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 2.6778 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 3.6293 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 0.2568 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2131 1.4589 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 4.3183 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 5.7343 2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 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 38 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 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 3 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 23 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 33 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > ZINC01499708 $$$$ ZINC01499709 -OEChem-08230709443D 56 58 0 0 0 0 0 0 0999 V2000 -8.8066 -5.0572 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0186 -3.5652 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9311 -2.7134 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1268 -1.3401 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4147 -0.8249 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4998 -1.6799 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3025 -3.0494 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6676 -4.1219 0.0330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.8992 -1.1207 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0580 -0.5004 0.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3344 0.9016 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0376 1.6693 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8372 0.9923 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6355 1.7052 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6569 3.1026 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8617 3.7710 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0540 3.0580 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2396 3.7212 0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1842 5.1491 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 0.9855 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 1.6498 0.0169 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 1.1468 1.6555 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.8717 0.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 0.9352 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 -0.4619 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 -1.1342 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 -0.4205 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 0.9717 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 1.6490 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0101 1.6659 -0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0441 -1.0839 -0.0607 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 -2.4940 -0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7506 -5.4224 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6390 -5.5394 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8767 -5.2888 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9291 -3.1163 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5691 0.2440 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2315 -0.9917 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9088 -0.1565 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5694 -1.8094 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9048 1.1536 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9129 1.1638 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8254 -0.0877 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7305 3.6576 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8792 4.8508 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6524 5.4874 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6608 5.4970 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1969 5.5520 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3344 -0.0944 0.0126 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 1.5281 -1.0160 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 2.7289 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3568 1.8619 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3956 -1.2803 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 -2.8921 0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 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 38 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 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 23 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 33 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > ZINC01499709 $$$$ ZINC01531701 -OEChem-08230709443D 60 65 0 0 0 0 0 0 0999 V2000 -3.8436 5.8040 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5542 5.1881 0.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5195 3.8302 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6973 3.1089 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6766 1.7188 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 1.0289 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 1.7493 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 3.1605 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 3.8966 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 5.2929 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 5.9475 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 5.2366 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4069 3.8579 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 3.1652 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 1.7515 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 3.5873 5.9097 -0.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 -0.4515 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 -1.1594 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4315 -2.5438 1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 -3.2357 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 -2.5345 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -1.1433 -1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 -0.3930 -2.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 -1.1105 -3.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 -2.5646 -3.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4156 -3.2573 -2.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 -4.6082 -2.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 -5.2564 -3.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4051 -4.5620 -4.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 -3.2172 -4.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4084 -5.2014 -6.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 -4.5942 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 -5.2450 1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4128 -0.4856 2.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8463 1.0277 0.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4016 5.5009 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 5.4930 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7285 6.8879 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6434 3.6296 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 5.8538 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 7.0273 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 3.3149 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 1.2011 -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 3.9381 6.1004 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 -3.0859 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 -0.3181 -2.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 0.6093 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8617 -0.6398 -4.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6262 -1.0307 -3.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 -5.1470 -1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 -6.3041 -3.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8065 -2.6816 -5.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 -5.1677 -6.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 -4.9543 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 -6.3254 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5358 -4.9518 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 -0.2937 2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1936 0.8315 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 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 18 1 0 0 0 0 7 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 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 43 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 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 47 1 0 0 0 0 21 22 2 0 0 0 0 21 33 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 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > ZINC01531701 $$$$ ZINC01546390 -OEChem-08230709443D 75 79 0 1 0 0 0 0 0999 V2000 1.2161 2.8487 3.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 3.5754 3.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9698 3.8417 2.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7297 3.3318 1.1945 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3437 3.2086 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 2.0087 0.9259 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1097 1.6427 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9119 2.1594 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5941 2.0553 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9615 2.2404 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6520 2.5381 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9716 2.6208 2.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 2.3987 2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 2.3473 3.4533 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4874 1.6756 4.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 3.7520 4.0787 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1738 4.6180 3.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 4.8638 1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 5.9517 3.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9554 3.6642 5.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 4.0836 4.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1304 4.7956 5.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1931 4.2375 4.4194 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 1.8518 3.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 0.9171 4.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 0.6056 5.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 0.2709 4.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 0.4958 2.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.1063 2.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6249 -0.9404 3.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 -1.1721 4.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -0.5719 5.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6437 2.9178 3.2131 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 1.0647 1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 -0.2896 1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8009 -1.1623 2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 -0.7494 2.4249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 4.5551 0.0011 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 4.1714 -1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 3.2304 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 2.9287 -2.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 3.5691 -3.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 4.5099 -3.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 4.8132 -2.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 2.0000 4.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 2.4929 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 3.5277 3.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 1.8297 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4909 2.1524 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7183 2.7061 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1308 4.9654 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 5.7782 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0436 4.0229 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 5.7928 4.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 6.3628 3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 6.6497 3.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2893 4.2714 6.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 2.6390 5.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6643 3.6853 5.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 1.1430 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 0.0700 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5883 -1.4125 3.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 -1.8245 5.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 -0.7539 5.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9808 2.1432 3.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 -0.6467 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4443 -0.3437 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 -1.0564 3.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 -2.2050 2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 -1.3094 2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8169 2.7329 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0209 2.1948 -2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 3.3341 -4.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3756 5.0083 -4.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 5.5485 -2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 21 1 0 0 0 0 2 3 2 0 0 0 0 3 17 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 2 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 39 44 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 71 1 0 0 0 0 41 42 1 0 0 0 0 41 72 1 0 0 0 0 42 43 2 0 0 0 0 42 73 1 0 0 0 0 43 44 1 0 0 0 0 43 74 1 0 0 0 0 44 75 1 0 0 0 0 M END > ZINC01546390 $$$$ ZINC01546552 -OEChem-08230709443D 64 68 0 1 0 0 0 0 0999 V2000 -0.7836 -2.5722 1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -2.0635 0.0045 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8263 -2.4142 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 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 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 2.0474 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 2.2855 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 2.7590 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 3.0047 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 2.7719 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0321 2.2931 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7829 -2.5699 -0.1056 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8004 -2.3386 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8797 -2.9409 0.3625 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6184 -3.5909 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2764 -3.3562 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 -3.8876 -2.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 -4.6193 -3.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7857 -4.8837 -2.7819 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3078 -5.4453 -3.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3874 -4.3924 -1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5626 -4.6225 -1.4475 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8381 -5.1908 -4.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3929 -4.7678 -4.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0444 -3.5958 -4.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 -3.2012 -5.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 -3.9913 -4.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -5.1737 -3.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 -5.5560 -3.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6852 -3.5749 -4.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 -4.3628 -3.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9933 -3.9772 -3.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3472 -2.8045 -4.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 -2.0098 -5.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0402 -2.3935 -5.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 -0.8249 -5.8396 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 -2.2214 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 -3.6620 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2359 -2.1954 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 -0.1821 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.1726 -0.8702 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 -0.5459 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 1.5538 2.0978 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 2.9405 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0021 3.3781 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 2.9638 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 2.1112 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7230 -1.7444 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8974 -6.2788 -4.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 -4.8220 -5.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 -2.9864 -5.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5478 -2.2840 -5.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 -5.7897 -3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 -6.4721 -3.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -5.2774 -3.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7545 -4.5915 -3.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3839 -2.5047 -4.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 -1.7777 -5.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0528 -0.2703 -6.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6650 -0.5569 -5.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 12 51 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 52 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 18 19 2 0 0 0 0 19 20 1 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 22 23 2 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 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 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 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 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC01546552 $$$$ ZINC01546552 -OEChem-08230709443D 64 68 0 1 0 0 0 0 0999 V2000 -0.7840 -2.5705 1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 -2.0623 0.0038 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8266 -2.4133 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 -0.5324 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -0.0028 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 1.5271 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 2.0488 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 2.2873 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3509 2.7609 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 3.0062 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 2.7730 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 2.2941 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7832 -2.5689 -0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8008 -2.3373 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8800 -2.9398 0.3618 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 -3.5902 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2766 -3.3555 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 -3.8909 -2.2229 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 -4.6264 -3.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7833 -4.8910 -2.7773 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7936 -3.7229 -2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3862 -4.3962 -1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5613 -4.6265 -1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8345 -5.2019 -4.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3897 -4.7779 -4.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 -3.6079 -4.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 -3.2124 -5.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 -3.9995 -4.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -5.1799 -3.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 -5.5631 -3.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -3.5821 -4.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 -4.3670 -3.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9956 -3.9805 -3.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3490 -2.8098 -4.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3738 -2.0181 -5.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 -2.4028 -5.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7344 -0.8353 -5.8437 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 -2.2195 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 -3.6603 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -2.1936 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 -0.1806 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 -0.1718 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 -0.3546 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 -0.3635 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 1.8877 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 1.8788 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 2.0999 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8666 2.9427 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 3.3797 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 2.9646 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 2.1118 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7235 -1.7428 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8929 -6.2898 -4.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3579 -4.8367 -5.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8057 -3.0008 -5.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 -2.2968 -5.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6688 -5.7935 -3.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 -6.4776 -3.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 -5.2800 -3.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7571 -4.5925 -3.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3854 -2.5093 -4.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2823 -1.7893 -5.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0534 -0.2827 -6.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6656 -0.5666 -5.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 12 51 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 52 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 18 21 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 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 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 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 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC01546552 $$$$ ZINC01546552 -OEChem-08230709443D 64 68 0 1 0 0 0 0 0999 V2000 -0.7759 -2.6208 1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 -2.1013 0.0283 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8154 -2.4496 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 -0.5714 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 -0.0486 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 1.4813 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 1.9963 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 2.2241 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3846 2.6915 1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 2.9414 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 2.7189 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 2.2462 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 -2.6005 -0.0864 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7908 -2.3703 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8719 -2.9669 0.3786 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6137 -3.6066 -0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2696 -3.3784 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7498 -3.9055 -2.2137 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 -4.6290 -3.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7869 -4.8798 -2.7844 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8282 -4.1817 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3887 -4.3883 -1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5614 -4.6263 -1.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 -5.2059 -4.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 -4.7876 -4.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0325 -3.6184 -4.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2903 -3.2281 -5.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2711 -4.0197 -4.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 -5.1992 -3.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4171 -5.5772 -3.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 -3.6079 -4.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6756 -4.3973 -3.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -4.0160 -3.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 -2.8461 -4.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3897 -2.0500 -5.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0563 -2.4294 -5.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7565 -0.8680 -5.8204 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 -2.2723 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7663 -3.7106 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 -2.2493 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9241 -0.2229 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 -0.2026 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -0.3971 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5478 -0.4174 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 1.8501 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4998 1.8298 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5825 2.0331 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9001 2.8649 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0393 3.3100 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8643 2.9141 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5504 2.0723 -2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 -1.7828 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 -6.2936 -4.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 -4.8379 -5.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 -3.0079 -5.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5653 -2.3132 -5.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 -5.8163 -3.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 -6.4911 -3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 -5.3096 -3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -4.6314 -3.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3982 -2.5497 -4.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -1.8125 -5.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 -0.3124 -6.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6889 -0.6030 -5.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 12 51 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 52 1 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 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 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 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 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC01546552 $$$$ ZINC01551952 -OEChem-08230709443D 57 59 0 0 0 0 0 0 0999 V2000 0.5022 -2.6988 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 -2.1857 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 -2.6760 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 -2.7122 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 4.0736 1.3936 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 5.3973 1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 6.1920 0.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 5.8825 3.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 4.9695 4.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 5.4227 5.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 6.7933 5.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 7.7058 4.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 7.2547 3.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 7.2802 7.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 8.6497 7.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 9.0993 8.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 8.1902 9.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 6.8260 9.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 6.3699 8.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 8.6365 10.9596 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 8.8585 11.5325 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 9.1161 12.9198 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 7.7985 11.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1609 10.2524 10.8602 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 -2.3237 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 -3.7887 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 -2.3495 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 -2.3105 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6929 -3.7659 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 -2.3010 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5054 -2.3629 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 -3.8021 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 -2.3467 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 3.9704 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 3.9462 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 3.4396 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1724 3.9086 3.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 4.7172 6.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 8.7664 4.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 7.9611 2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 9.3572 6.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 10.1596 8.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 6.1216 10.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 5.3088 7.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 10.7512 10.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0455 10.5701 11.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 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 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 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 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 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 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 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 50 1 0 0 0 0 20 51 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 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 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 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > ZINC01551952 $$$$ ZINC01554060 -OEChem-08230709443D 57 61 0 0 0 0 0 0 0999 V2000 5.1821 -7.9061 0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5312 -6.7881 1.5218 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0548 -5.5596 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1731 -5.4358 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7092 -4.1926 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1258 -3.0511 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 -3.1771 1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4679 -4.4268 1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3728 -4.5527 2.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 -3.3501 3.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6967 -1.7217 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 -0.5626 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6784 -0.1826 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4018 1.1265 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4312 2.0775 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7300 1.7598 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 0.4401 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1891 -0.2083 0.2669 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9931 -1.3722 0.5343 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9986 1.5340 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 2.8521 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 3.1856 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 2.2555 -1.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 1.0142 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 0.6527 -0.5523 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 0.0719 -0.6385 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 0.4581 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 1.7193 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3141 2.0997 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 1.2222 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8480 -0.0363 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5264 -0.4207 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9288 1.7089 -1.1309 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 3.1291 -1.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4940 0.9098 -2.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6877 1.2743 0.2753 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1619 -7.7937 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2162 -7.9538 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 -8.8237 1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6243 -6.3164 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5796 -4.0994 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5506 -2.2992 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9561 -3.5918 3.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -2.8508 3.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 -2.6905 2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8793 -0.9023 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1772 3.0895 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4968 2.5123 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4723 3.5917 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 4.1941 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -0.8565 -0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 2.4033 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 3.0821 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5748 -0.7191 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2194 -1.4035 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4424 1.7907 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3774 0.5033 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 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 42 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 19 1 0 0 0 0 11 12 2 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 46 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 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 27 1 0 0 0 0 26 51 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 M END > ZINC01554060 $$$$ ZINC01626356 -OEChem-08230709443D 58 61 0 1 0 0 0 0 0999 V2000 3.1186 3.0055 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 2.7934 0.4119 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3946 3.4595 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7845 1.3630 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4951 1.0963 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 -0.2222 0.2304 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 -0.5053 0.1331 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7423 -1.8190 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8779 -2.7864 0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3055 -4.1205 0.0977 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 -4.4140 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5264 -3.4023 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 -2.0972 -0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 -3.6595 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1833 -4.3642 -1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4879 -4.6047 -2.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5332 -4.1421 -1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2781 -3.4398 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9790 -3.1953 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0105 -5.7921 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1316 -6.3785 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4932 -7.6654 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7423 -8.3803 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 -7.8082 -1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 -6.5202 -1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2374 3.1551 -1.0706 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 4.9103 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 5.6647 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 7.0416 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6349 7.6710 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3259 6.9271 -1.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 5.5453 -1.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 4.7898 -2.9414 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 4.0076 1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 2.8921 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9209 2.2678 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 0.5562 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 1.9032 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 -0.9469 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9524 0.2193 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 -4.8361 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7600 -1.4012 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 -4.7219 -2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6950 -5.1519 -3.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5530 -4.3304 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0990 -3.0821 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7817 -2.6473 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7156 -5.8235 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3619 -8.1181 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0276 -9.3896 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 -8.3720 -2.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3876 -6.0750 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 5.1763 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 7.6274 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 8.7470 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9569 7.4221 -2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8314 3.8234 -2.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4843 5.2328 -3.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 26 1 0 0 0 0 4 5 2 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 41 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 12 14 1 0 0 0 0 13 42 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 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 47 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 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > ZINC01626356 $$$$ ZINC01656723 -OEChem-08230709443D 74 80 0 0 0 0 0 0 0999 V2000 6.5397 -7.9727 -1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8202 -8.6638 -2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -8.8078 -3.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 -8.2617 -3.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3049 -7.5764 -1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2818 -7.4343 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 -6.6862 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 -7.6158 1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6255 -8.1047 1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5661 -6.9043 1.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -6.1447 2.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 -5.6558 2.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8664 -6.8562 2.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -4.7262 1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 -5.4858 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3668 -5.9746 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -6.2046 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2754 -4.8718 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 -4.4279 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 -5.3210 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 -6.6568 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 -7.0966 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 -4.8870 0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 -5.7865 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1086 -6.3074 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 -7.2222 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 -7.6205 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 -7.0937 2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 -6.1819 1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 -7.4780 3.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 -8.5482 1.3119 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1166 -9.4828 -4.4208 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3743 -8.7580 -5.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4707 -7.3762 -5.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7382 -6.6372 -6.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 -7.2753 -7.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7972 -8.6622 -7.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5348 -9.4005 -6.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9553 -9.2905 -9.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1645 -6.5251 -8.9791 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3024 -7.8562 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8016 -9.0879 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8186 -8.3721 -3.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3244 -7.1514 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 -8.4710 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8461 -8.6458 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7675 -8.7670 2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5987 -7.2526 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9265 -5.2895 3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3984 -6.8070 3.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 -5.1147 3.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 -7.5185 3.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8338 -6.5080 2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2778 -3.8710 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 -4.3779 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7754 -4.8235 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5874 -6.5158 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0369 -5.1194 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0848 -4.1771 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 -3.3869 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3988 -7.3531 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7316 -8.1372 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 -5.9979 -1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 -7.6268 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 -5.7753 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3088 -8.2500 3.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8967 -8.9118 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5261 -8.8295 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3410 -6.8775 -4.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8169 -5.5618 -6.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4548 -10.4760 -6.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1339 -9.4000 -9.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2769 -6.9718 -9.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2356 -5.5592 -8.9241 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 41 1 0 0 0 0 2 3 2 0 0 0 0 2 42 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 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 16 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 16 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 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 59 1 0 0 0 0 19 20 1 0 0 0 0 19 60 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 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 M END > ZINC01656723 $$$$ ZINC01663693 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 3.3084 -4.6791 3.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 -3.3696 3.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 -2.3756 4.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8672 -1.1998 3.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 -0.9643 2.4516 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 -0.1155 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -1.9166 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 -1.6786 0.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 -0.4744 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 -0.1036 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 1.2508 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 1.6789 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 0.6108 -0.4117 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 0.6342 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 2.9670 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1426 3.7529 -0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 3.3700 -2.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 2.4370 -3.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8256 2.8198 -4.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 4.1246 -5.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 5.0534 -4.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2891 4.6834 -2.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 4.5975 -6.8904 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 2.0108 -1.1947 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 -0.9611 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 -0.3387 -0.6740 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9872 -2.2421 0.0799 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 -3.0954 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 -3.9989 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 -4.8368 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 -4.7846 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1091 -3.8899 -0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 -3.0456 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 -3.1434 1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 -4.6023 3.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9213 -4.9108 4.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -5.4712 3.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 -2.5476 5.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 -0.4396 4.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 1.4183 -3.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6468 2.0997 -5.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 6.0692 -4.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 5.4084 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9263 1.6158 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9268 2.9378 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 -2.5719 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 -4.0436 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5113 -5.5369 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1416 -5.4438 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8262 -3.8517 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 -2.3476 -1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 -3.9001 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 34 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 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 23 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 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 M END > ZINC01663693 $$$$ ZINC01663699 -OEChem-08230709443D 56 59 0 0 0 0 0 0 0999 V2000 7.8263 -9.3497 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9429 -7.8681 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9861 -7.1546 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0990 -5.7982 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 -5.1459 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1048 -5.8700 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0066 -7.2271 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2731 -3.6910 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2343 -3.0745 -0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2728 -3.0188 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0993 -3.0589 -2.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9806 -2.2439 -3.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5045 -1.7300 -1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 -2.1938 -0.8981 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1764 -1.9858 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4279 -0.8910 -1.7583 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 -0.5150 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 0.4063 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5012 -0.1161 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 0.7289 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6032 2.0964 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 2.6189 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9709 1.7738 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4257 -1.9874 -4.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0806 -0.7418 -5.4177 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 -2.7320 -4.9001 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 -2.5677 -6.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 -2.5777 -6.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1416 -2.4090 -7.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 -2.2421 -8.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 -2.2378 -8.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8587 -2.3998 -7.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8736 -3.7624 -3.7192 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2228 -9.5216 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3518 -9.8264 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8201 -9.7727 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7138 -7.6607 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9141 -5.2426 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3706 -5.3699 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1947 -7.7896 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9721 -0.5469 -2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 -0.0058 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6787 -1.4108 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 -1.1846 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 0.3207 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 2.7564 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 3.6873 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 2.1820 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9749 -3.3818 -4.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 -2.7125 -5.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -2.4122 -7.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -2.1145 -9.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -2.1072 -9.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9184 -2.3964 -7.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7123 -3.6667 -4.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5771 -4.3508 -3.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 40 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 33 1 0 0 0 0 12 13 2 0 0 0 0 12 24 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 17 1 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 17 43 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 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > ZINC01663699 $$$$ ZINC01663700 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 10.6581 -8.6661 -2.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3090 -7.7471 -1.7754 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7277 -6.5310 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3095 -5.5906 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7229 -4.3554 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5417 -4.0486 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9571 -4.9983 -2.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5525 -6.2295 -2.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9087 -2.7244 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4569 -1.8712 -0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6719 -2.4478 -1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4771 -2.1510 -3.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -1.9448 -3.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4755 -2.1229 -2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4318 -2.4192 -1.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2767 -2.5869 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1311 -2.0109 -1.7542 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 -2.3340 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 -2.1300 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 -3.1736 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0983 -2.9864 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6242 -1.7555 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -0.7121 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5891 -0.8992 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 -1.6066 -4.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 -2.8449 -5.4777 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 -0.3206 -4.9034 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 0.0111 -6.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 -0.7388 -7.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 -0.4122 -8.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 0.6675 -8.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 1.4197 -7.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 1.0948 -6.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4565 -2.0716 -4.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 -8.8687 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6011 -8.2343 -3.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2250 -9.5963 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2231 -5.8284 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1758 -3.6249 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 -4.7663 -2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1034 -6.9628 -2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 -1.7178 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 -1.6826 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8352 -3.3734 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -4.1351 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 -3.8016 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -1.6078 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 0.2496 0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 -0.0837 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7674 0.3749 -4.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4599 -1.5792 -7.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1929 -0.9978 -9.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6553 0.9237 -9.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 2.2619 -7.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 1.6828 -5.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2241 -1.7862 -4.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3743 -2.3014 -3.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 41 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 25 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > ZINC01663700 $$$$ ZINC01663703 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 0.6579 5.8619 4.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 5.3377 3.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 4.5692 3.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0427 4.0942 2.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 4.3954 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 3.9437 -0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 3.1229 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7428 3.5061 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4970 2.3321 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6037 1.2656 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 1.7659 0.3105 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 1.2375 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9404 -0.0845 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9481 -0.8545 -0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2858 -0.5724 2.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3620 0.3216 3.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6901 -0.1388 4.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9320 -1.4855 4.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8525 -2.3779 3.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5310 -1.9294 2.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8720 2.2562 0.6306 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2679 4.8658 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9506 5.1472 0.2957 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4274 5.8982 -0.0571 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9125 7.2093 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4629 8.1308 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9481 9.4237 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8723 9.8043 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3180 8.8908 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8409 7.5949 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 5.1475 0.7792 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 5.3516 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 5.6111 1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 5.1335 4.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1301 6.8007 3.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 6.0304 5.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 4.3504 4.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9244 3.4966 2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1686 1.3723 2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7541 0.5527 5.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1845 -1.8415 5.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0428 -3.4278 3.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4695 -2.6269 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4096 3.0627 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2970 1.3967 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4860 5.7316 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7375 7.8356 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6022 10.1395 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2470 10.8171 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0399 9.1912 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1889 6.8821 1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 6.2041 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 33 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 31 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 8 22 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 13 1 0 0 0 0 11 12 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 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 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 46 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 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 52 1 0 0 0 0 M END > ZINC01663703 $$$$ ZINC01663712 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 0.7558 4.9698 6.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 4.4805 5.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 4.9208 5.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 4.4737 4.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9395 3.5811 3.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6383 3.1456 3.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 3.5919 4.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6538 3.1266 2.2649 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0015 2.8913 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 2.3862 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5624 2.2955 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 2.7540 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 3.1108 0.8425 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 3.4607 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 2.8375 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 3.9134 -1.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 1.6220 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2747 0.4106 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 -0.7186 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 -0.6564 -1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6628 0.5458 -2.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 1.6807 -1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 -1.7727 -1.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5103 -2.9745 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 1.8388 -2.3632 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 2.0144 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 2.8072 0.6458 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3265 1.0483 -1.1397 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6494 0.6022 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1768 0.1903 -2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4859 -0.2439 -2.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2675 -0.2807 -1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7437 0.1232 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4373 0.5644 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 5.8754 6.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0522 4.2007 7.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 5.1872 7.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 5.6148 6.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 4.8174 4.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 2.4554 2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0722 3.2498 4.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 2.9772 2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.3605 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7265 -1.6546 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5912 0.5904 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 2.6148 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 -3.2216 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4092 -2.8304 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 -3.7881 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 2.0292 -3.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 1.3287 -2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6508 0.6626 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5653 0.2139 -3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8981 -0.5598 -3.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2894 -0.6254 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3570 0.0939 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0287 0.8794 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 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 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 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 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > ZINC01663712 $$$$ ZINC01795862 -OEChem-08230709443D 60 64 0 0 0 0 0 0 0999 V2000 0.2268 7.7847 7.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 6.5694 6.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 5.3227 6.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9798 6.7932 5.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 6.7961 4.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 7.0005 3.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 7.2015 2.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 7.2038 3.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 6.9951 4.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 7.4620 0.7471 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5734 7.9620 0.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 8.1677 0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 5.9752 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0478 5.1780 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 5.7551 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3367 4.9704 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 3.5874 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 2.9732 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 3.7748 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 3.1578 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 1.8021 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.0137 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 1.5765 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 2.8335 0.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6625 5.6216 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1827 6.0193 1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 5.8188 2.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9855 6.2185 4.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2361 6.8296 4.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9652 7.0442 3.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4520 6.6448 1.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1793 6.8521 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6639 6.4577 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 5.8443 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 5.4621 -1.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 7.9243 6.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 7.6229 8.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8276 8.6729 7.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 6.4298 7.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5087 4.4569 6.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 5.1609 8.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 5.4623 6.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 6.6383 5.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 7.0028 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9757 7.3652 2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 6.9925 4.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 5.6579 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 6.8290 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 3.7556 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4997 1.3309 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 -0.0594 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 0.9534 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5926 2.6793 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 5.3463 2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4269 6.0592 5.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6330 7.1372 5.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9335 7.5188 3.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1494 7.3251 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2326 6.6219 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1652 4.5605 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 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 48 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC01795862 $$$$ ZINC01844926 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 -0.9353 6.3627 2.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1164 5.6096 1.6519 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 6.1858 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 7.4488 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 8.0342 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 7.3650 -1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2867 6.1088 -1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 5.5063 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 4.1556 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8678 3.9457 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 2.6822 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 1.6167 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 1.7985 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6164 3.0759 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 2.9425 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1293 1.6100 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 0.9364 0.4124 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 -0.0103 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4776 1.0116 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 1.6046 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7545 1.0430 0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0164 -0.1062 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0123 -0.7040 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 -0.1457 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 -1.8647 -1.2196 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 4.0098 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 3.7271 -0.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 4.7361 -0.7885 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2847 4.4246 -1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3780 5.6368 -1.5380 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 3.1589 -0.8494 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0976 5.7890 3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 7.3014 2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8947 6.5723 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 7.9766 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3719 9.0189 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0294 7.8294 -2.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 5.5913 -2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5545 4.7701 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 2.5291 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 0.6376 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2945 2.5025 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5392 1.5028 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0049 -0.5409 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -0.6064 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1714 -2.2536 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 -2.2819 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 5.0291 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7004 5.6587 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1138 2.4878 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6239 2.9189 -1.0858 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 8 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 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 39 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 41 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 26 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 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 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC01844926 $$$$ ZINC01859944 -OEChem-08230709443D 56 61 0 1 0 0 0 0 0999 V2000 -15.4082 11.0801 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6888 11.9758 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4670 11.6238 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9446 10.3589 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6781 9.4550 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9150 9.8316 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8697 8.2381 -1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7518 8.4901 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8090 9.7405 0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6496 7.5420 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6974 6.4320 -0.5639 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5857 7.9020 0.6771 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4938 7.0344 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7040 5.6557 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6428 4.7896 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3442 5.2852 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1252 6.6756 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2148 7.5472 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7280 6.8780 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 5.6571 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1143 4.6797 1.1817 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9583 3.7240 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6945 5.4154 1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 6.3535 1.4635 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2181 4.1548 1.3276 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.9452 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 1.7753 1.2856 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1635 1.1826 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 2.4347 1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 3.8101 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 4.6387 1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 4.0902 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 2.7107 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 1.8892 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 4.9250 1.4115 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2441 0.8981 2.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0634 -0.4641 2.4889 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -16.3644 11.3722 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0913 12.9593 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9165 12.3291 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4789 9.1386 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1121 7.3242 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5763 8.7620 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7089 5.2652 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8168 3.7242 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0548 8.6147 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2211 7.8317 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6534 2.9289 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 2.8946 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 5.7114 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 2.2822 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 0.8166 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 5.8842 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 4.5454 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2586 0.4995 2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 1.4952 3.4212 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 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 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 41 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 43 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 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 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 46 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 36 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 36 37 1 0 0 0 0 36 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC01859944 $$$$ ZINC01861128 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 -13.1204 11.2257 7.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4160 9.9580 7.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0614 9.9804 7.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4126 8.8207 8.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1225 7.6301 8.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4825 7.6103 8.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1259 8.7750 7.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2989 6.1477 8.8857 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.6094 4.8936 8.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0319 3.5593 9.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2796 3.0521 10.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7384 1.8009 10.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9398 1.3182 11.9581 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9840 1.1478 9.9462 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5149 1.9373 12.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7665 1.7053 8.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2816 2.8779 8.4069 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7804 0.8459 7.5424 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.8533 2.0143 6.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0560 1.4731 5.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6432 0.7085 4.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9424 0.2287 3.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6509 0.5193 2.9609 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0642 1.2882 3.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7706 1.7598 4.8968 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7218 1.5932 3.7583 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9525 0.9998 2.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 -0.3270 2.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4099 -0.9132 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 -0.1807 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2096 1.1431 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9704 1.7350 2.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 1.8603 0.4706 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 1.1865 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5565 -0.5691 2.1305 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0845 11.3270 6.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1594 11.1860 7.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6267 12.0810 7.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5103 10.9061 7.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3548 8.8390 8.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0365 6.6859 8.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1837 8.7613 7.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0341 4.8225 7.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3898 5.1761 9.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8843 3.6013 11.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4366 2.9719 6.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8906 2.1516 5.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3127 2.2190 4.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9338 -0.9004 2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 -1.9445 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 -0.6403 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7995 2.7665 2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 0.3287 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 1.8708 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 0.8460 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0452 -0.9182 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4994 -0.7809 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 45 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 M END > ZINC01861128 $$$$ ZINC01864186 -OEChem-08230709443D 59 62 0 0 0 0 0 0 0999 V2000 9.5783 -4.5477 6.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0485 -4.1877 5.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1151 -2.8792 5.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6304 -2.5456 3.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0753 -3.5267 3.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 -4.8396 3.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4972 -5.1668 4.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4554 -3.1058 1.4977 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8473 -4.6805 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2825 -4.4593 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9848 -4.8672 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4334 -4.6589 -2.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0342 -5.0111 -3.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2303 -4.0539 -3.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8998 -5.4372 -3.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5774 -3.6637 -1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1003 -3.8666 -0.6922 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0079 -2.8745 -2.0217 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 -2.6115 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 -1.9287 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 -2.6514 -0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 -2.0519 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 -0.7253 0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0527 -0.0024 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 -0.6092 -0.1282 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3771 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 2.0146 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 1.3670 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6022 1.9994 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7238 3.2763 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 3.9237 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 3.2944 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 3.9984 1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 5.3153 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -2.8073 0.1882 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7812 -4.4493 7.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9389 -5.5762 6.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3980 -3.8778 7.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5466 -2.1172 5.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6827 -1.5235 3.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5705 -5.6039 2.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4472 -6.1878 5.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0681 -5.0735 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6698 -5.3938 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9469 -5.3454 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4094 -1.9859 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 -3.5726 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 1.9037 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2802 0.3701 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4682 1.4964 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6848 3.7690 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 4.5671 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 4.6756 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5086 3.2616 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9912 5.2564 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 5.8552 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5544 5.8407 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9967 -2.3698 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 -3.7758 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 45 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC01864186 $$$$ ZINC01883483 -OEChem-08230709443D 56 58 0 0 0 0 0 0 0999 V2000 1.1505 3.5924 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -2.4407 -0.0217 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 -2.8324 0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 -2.8663 0.5395 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 -2.9228 -1.6059 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 -2.5322 -2.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 -3.4954 -3.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -4.7883 -3.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 -3.0825 -4.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3868 -1.7306 -4.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4118 -1.3500 -5.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 -2.3100 -5.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8258 -3.6563 -5.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8058 -4.0443 -4.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1376 -1.9312 -6.5975 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 -0.5303 -6.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5565 -0.2994 -7.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1656 -0.7112 -8.9879 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0857 -0.5718 -9.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3371 -0.0442 -9.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2723 0.0920 -10.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9585 -0.2873 -11.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7102 -0.8086 -12.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7733 -0.9517 -11.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9606 -0.1355 -13.0731 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6853 -0.4697 -14.2115 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0605 0.3236 -12.8222 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1552 3.9504 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 3.9704 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 3.9462 -0.4937 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 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 -3.4757 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 -1.5920 -2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 -5.5339 -3.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8901 -5.0894 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 -0.9831 -3.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6522 -0.3038 -5.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3874 -4.4004 -6.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5687 -5.0916 -4.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5079 -0.0213 -7.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6642 -0.1351 -5.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8142 0.7596 -7.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4217 -0.8799 -7.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5813 0.2560 -8.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2482 0.4986 -10.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4673 -1.1038 -13.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7985 -1.3592 -11.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 40 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 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 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 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 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 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 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 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC01883483 $$$$ ZINC01923307 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 4.5824 -7.4267 -6.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 -8.4934 -7.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 -8.5201 -7.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9356 -7.4749 -7.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -6.4029 -6.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7395 -6.3839 -6.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 -7.4985 -7.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 -6.5043 -7.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1013 -6.7553 -6.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 -5.7459 -5.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 -4.4794 -6.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9319 -4.2304 -7.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0972 -5.2389 -7.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 -3.4549 -5.7942 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -3.3898 -4.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6844 -4.2618 -3.7275 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8626 -2.2338 -3.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1032 -2.3940 -2.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1582 -3.0491 -1.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0280 -2.9729 -0.6832 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 -2.2551 -0.4062 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 -1.9163 -1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 -0.9997 -1.7516 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 -0.6689 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 0.1198 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 -0.5383 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 0.1850 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 1.5671 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 2.2261 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 1.5026 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 2.3297 -0.0803 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1906 -3.6807 -2.6661 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6157 -7.4077 -6.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7653 -9.3066 -7.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4112 -9.3536 -8.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 -5.5862 -6.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 -5.5517 -5.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1666 -7.7402 -5.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 -5.9412 -4.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 -3.2468 -7.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6189 -5.0439 -8.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 -2.7922 -6.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8160 -2.2112 -4.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 -1.3009 -4.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -1.6131 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0385 -0.0965 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 -1.6179 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 -0.3296 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 2.1317 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 3.3057 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9013 -4.1186 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2010 -3.6839 -3.6361 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 37 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 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 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 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 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 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 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 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > ZINC01923307 $$$$ ZINC01950375 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 -8.3383 3.0884 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3884 1.6603 0.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1991 1.0008 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0141 1.7128 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 1.0325 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7768 -0.3646 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9633 -1.0686 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1752 -0.3918 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3418 -1.0900 0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9045 -1.4163 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1855 -2.1846 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6300 -2.4679 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8071 -3.1688 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5358 -3.5954 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0898 -3.3173 -1.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9139 -2.6115 -2.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3527 -2.2623 -3.7382 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9387 -2.9594 0.0154 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 1.7868 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 1.1531 0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8700 0.0179 N 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 1.2533 1.9672 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 3.3644 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 4.0693 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 3.3883 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 1.9962 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 1.2864 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 1.3341 -0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 4.0838 -0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 5.4292 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8165 3.4386 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3526 3.4875 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8076 3.4284 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0316 2.7927 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8351 -0.8933 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1129 -0.4992 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1989 -2.0265 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0591 -2.1385 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1557 -3.3870 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4536 -4.1463 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6587 -3.6512 -2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 2.8667 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.8399 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 3.8930 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4897 0.2065 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1823 1.1471 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1358 4.2892 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 5.8272 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 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 19 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 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 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 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 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 19 20 2 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 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 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 32 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > ZINC01950375 $$$$ ZINC01951952 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -3.4321 3.5161 10.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8886 3.9854 9.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 3.0915 8.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7482 3.5138 7.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8896 4.8477 6.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 5.7439 7.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 5.3082 8.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7295 6.2583 9.5867 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7586 7.4448 9.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 5.8536 10.6005 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3550 5.3091 5.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4965 6.5837 4.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 4.4098 4.4824 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 4.8462 3.2509 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 3.9776 2.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 2.8142 2.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 4.4346 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 3.6443 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 4.5205 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 4.3152 -2.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 5.3579 -2.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 6.6221 -2.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6644 6.8456 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 5.7979 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8794 5.7218 0.6567 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 6.4651 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 5.1391 -4.2574 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9455 4.0324 -4.5375 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 6.0659 -5.0320 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9273 2.2016 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8905 1.2683 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -0.0754 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 -0.4983 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 0.4220 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 1.7685 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4936 3.2908 10.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 2.6190 10.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2969 4.2992 11.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 2.0599 8.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 2.8140 6.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 6.7770 7.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 7.2798 5.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1067 6.9201 4.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 3.4825 4.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 5.7734 2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 3.3348 -2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4768 7.4370 -3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 7.8330 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1362 1.5968 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3786 -0.7987 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7163 -1.5513 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 0.0855 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 2.4859 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 41 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 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 30 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 46 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 33 34 2 0 0 0 0 33 51 1 0 0 0 0 34 35 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 M CHG 4 8 1 10 -1 27 1 29 -1 M END > ZINC01951952 $$$$ ZINC01960318 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 3.4756 3.5410 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5613 2.1147 -0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 1.4256 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 2.1070 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.3949 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -0.0045 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 -0.6766 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 0.0317 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 -0.6359 -0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -0.9383 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4357 -1.6751 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6226 -0.9709 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8175 -1.6465 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8266 -3.0269 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6404 -3.7314 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4449 -3.0555 -1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -2.5673 -0.0685 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 2.1146 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 1.4258 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7344 2.1417 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7487 3.3589 0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8935 1.4541 0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1098 2.1341 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1664 1.5581 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3646 2.2349 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5167 3.4799 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4686 4.0538 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2659 3.3847 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0492 4.3371 0.5213 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.6906 3.8281 1.6827 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7595 5.7182 0.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9846 3.8905 -0.7702 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4795 3.9655 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 3.8840 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9517 3.8615 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 3.1869 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 -0.5573 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -1.5621 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 -0.0121 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6159 0.1074 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7442 -1.0961 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7606 -3.5550 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6475 -4.8099 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 -3.6060 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 3.1945 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 0.3460 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 0.4875 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0498 0.5837 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1851 1.7895 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5905 5.0263 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4476 3.8336 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9507 3.8722 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5663 3.6472 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 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 18 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 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 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 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 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 44 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 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 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC01960318 $$$$ ZINC01964359 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 10.0922 10.9328 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3016 9.6337 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9055 9.9310 -1.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0570 8.8792 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6889 9.0970 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 8.0292 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3293 6.7378 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6987 6.5209 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5597 7.5889 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 5.6524 -0.4559 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 4.3641 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9693 3.9501 -0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 3.5357 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 4.3979 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1151 5.7457 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 6.7768 -0.4218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 3.9857 -0.0641 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 2.1623 -0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 1.5146 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4504 1.6940 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 1.0543 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 0.2238 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 0.0456 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 0.6879 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4426 -0.4630 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 -0.3069 -1.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 -1.2635 0.8735 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9838 -2.0039 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 -2.3352 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 -3.0709 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3318 -3.4689 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7983 -3.1371 1.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 -2.4048 1.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0993 -2.0775 3.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3719 -3.4910 -2.0344 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7818 11.4305 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9008 11.5873 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1571 10.7060 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6120 9.1359 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4930 8.9792 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 10.1018 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 8.1989 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0904 5.5167 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6249 7.4199 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 1.6491 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 2.3358 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 1.1903 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4509 -0.5952 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 0.5509 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 -1.3268 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0354 -2.0221 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2470 -4.0398 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2970 -3.4486 2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4152 -1.2336 3.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 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 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 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 43 1 0 0 0 0 9 44 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 18 19 1 0 0 0 0 18 45 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 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 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 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 34 54 1 0 0 0 0 M END > ZINC01964359 $$$$ ZINC01967440 -OEChem-08230709443D 60 63 0 0 0 0 0 0 0999 V2000 -3.5111 -1.7838 -2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 -2.2142 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3435 -1.1367 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 -1.5672 1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1707 -0.5059 2.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 0.5186 2.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5851 1.4955 3.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7901 1.4421 4.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6837 0.4091 3.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 -0.5618 2.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1035 2.4282 5.1236 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3145 3.4690 5.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2232 3.7050 4.9635 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 4.2755 6.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1870 3.6600 6.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2403 2.4763 5.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1548 1.6797 5.7754 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4217 4.1783 7.8675 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4714 2.8798 9.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5570 1.8350 8.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5957 0.8221 9.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5493 0.8405 10.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4644 1.8753 10.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4286 2.8946 10.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5151 5.4376 7.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1138 6.1325 6.5280 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8848 7.2751 7.3411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 5.0841 6.4021 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 6.7277 4.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 6.0256 3.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 6.4864 2.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9155 7.6625 2.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3844 8.3682 3.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 7.8989 4.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 8.1341 1.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -2.5514 -3.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5921 -1.6490 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0379 -0.8442 -2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 -2.3490 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 -3.1537 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 -1.0020 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 -0.1972 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3064 -2.5067 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 -1.7019 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3374 0.5572 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 2.2977 3.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6216 0.3647 4.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0661 -1.3657 2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8149 1.8176 8.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 0.0120 9.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5798 0.0446 11.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2080 1.8859 11.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1437 3.7021 10.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 5.8397 7.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 5.1138 3.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 5.9353 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 9.2832 3.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5028 8.4469 5.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6631 8.9553 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 7.6404 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 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 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 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 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC01967440 $$$$ ZINC01990421 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -8.6184 -0.1709 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7907 0.9832 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9173 1.5581 1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3861 2.5943 2.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5898 3.1201 3.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3135 2.6141 3.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8436 1.5772 2.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6466 1.0521 1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5009 3.1494 4.3952 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 4.1548 5.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9118 4.7443 5.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 4.4168 6.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7344 3.5404 5.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2534 2.7384 4.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 1.8486 4.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 3.3961 6.5350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6618 5.3664 7.1384 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5929 5.3406 8.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 6.3673 9.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5397 6.3471 10.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4485 5.2887 10.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4191 4.2566 9.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4966 4.2852 8.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4359 5.2614 11.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2253 4.3412 11.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4630 6.2566 12.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3702 6.1488 13.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4759 6.9862 13.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4005 6.8735 14.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2176 5.9290 15.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1075 5.0949 15.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1865 5.2053 14.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1512 5.8174 16.3243 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9506 -0.9453 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2440 0.1972 1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2501 -0.5867 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1651 0.6151 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4585 1.7577 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3773 2.9904 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9578 3.9269 3.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8511 1.1819 2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 0.2458 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9755 6.0517 7.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9114 7.1823 9.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5600 7.1457 10.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1199 3.4380 9.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4736 3.4886 7.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6158 7.7234 12.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2637 7.5223 14.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9643 4.3603 16.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3232 4.5568 14.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0234 5.1574 17.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9265 6.4001 16.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 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 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 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 41 1 0 0 0 0 8 42 1 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 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 2 0 0 0 0 17 18 1 0 0 0 0 17 43 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 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 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 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > ZINC01990421 $$$$ ZINC01990872 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -5.4966 -0.9338 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3441 -0.0471 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3998 -0.9014 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5961 -1.0708 2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6468 -1.8495 3.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5020 -2.4660 3.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 -2.3047 3.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 -1.5229 1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 -1.3569 1.2345 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -0.3828 1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2476 0.4900 2.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 -0.5590 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -1.6530 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 -2.1504 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1717 -3.1203 -0.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 -2.3327 -1.4661 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1304 0.2295 0.4587 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 1.5866 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 2.1236 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3525 3.4673 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2238 4.2919 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 3.7486 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 2.4051 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 5.7310 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 6.4465 -0.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 6.2531 -0.9756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 7.5795 -1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 8.4726 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 9.8203 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 10.2802 -1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 9.3847 -2.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 8.0380 -2.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 11.6446 -2.1837 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4563 -0.3159 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6881 -1.6644 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4542 -1.4530 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1527 0.6834 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3865 0.4721 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4918 -0.5909 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5823 -1.9768 3.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5447 -3.0739 4.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4104 -2.7858 3.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 -0.1634 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1019 1.4855 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 3.8840 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8977 4.3829 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1014 1.9849 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 8.1142 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 10.5160 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 9.7415 -3.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6126 7.3415 -3.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3385 11.9655 -3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1127 12.2698 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 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 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 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 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 2 0 0 0 0 17 18 1 0 0 0 0 17 43 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 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 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 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > ZINC01990872 $$$$ ZINC01990970 -OEChem-08230709443D 56 59 0 0 0 0 0 0 0999 V2000 -2.7394 3.6014 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 2.9047 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 2.6885 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4921 2.0452 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 1.6253 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 1.8479 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 2.4891 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 1.4257 2.3315 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 0.9970 -0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 -0.3488 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 -0.9504 -0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -1.0913 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7318 -0.4007 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -1.0963 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8990 -2.4872 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 -3.1782 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5065 -2.4880 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0939 -3.1874 0.4764 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2803 -4.0587 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 -4.2341 2.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0733 -5.2624 3.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6177 -5.6843 4.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2267 -5.6572 2.8772 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4251 -4.9854 1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3744 -5.1136 0.9835 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1324 -6.6683 3.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1550 -5.9922 4.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0867 -7.0323 4.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7814 -7.6557 6.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6334 -8.6135 6.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7960 -8.9401 5.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1041 -8.3126 4.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2494 -7.3589 4.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 -3.4041 2.8971 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 4.6768 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 3.3878 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 3.2436 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 3.0194 -2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 1.8740 -2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3735 2.6635 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 0.9773 2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4744 1.5814 3.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7433 0.6777 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8509 -0.5633 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 -4.2569 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 -3.0244 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7968 -3.0638 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5583 -7.3971 4.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 -7.1734 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7291 -5.2635 3.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6357 -5.4871 5.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8752 -7.3973 6.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3925 -9.1040 7.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4635 -9.6857 6.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0125 -8.5678 4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4901 -6.8686 3.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 11 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 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 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 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 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 34 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > ZINC01990970 $$$$ ZINC02060351 -OEChem-08230709443D 58 60 0 0 0 0 0 0 0999 V2000 -4.0518 6.3864 -3.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1113 5.9076 -2.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2321 4.8773 -1.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3862 7.0994 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 5.2770 -1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 6.0234 -1.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 5.4521 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3762 4.1179 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 3.3690 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 3.9542 -1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 3.4992 -0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9389 4.1526 -0.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9562 2.2124 -0.3077 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1887 1.5957 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 0.2705 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 -0.3828 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7566 -1.7308 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0675 -2.1285 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 -1.1975 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1318 0.3126 0.3076 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4247 2.3775 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 2.9574 0.8675 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 2.4554 -1.2792 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3664 3.0746 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1604 3.0885 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4005 3.6957 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8466 4.3001 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0562 4.2931 -2.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8177 3.6823 -2.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4260 5.0805 -1.3929 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1999 4.4758 -0.3659 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8423 5.0961 -2.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2014 6.6599 -0.9486 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8560 5.5374 -4.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 6.8426 -3.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2533 7.1205 -3.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2744 4.5362 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1841 5.3335 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0363 4.0283 -2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 7.8335 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3382 7.5556 -1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4285 6.7583 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 7.0556 -2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 6.0358 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 2.3350 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6672 3.3771 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1323 1.7134 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -0.2838 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 -2.4483 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 -3.1694 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1247 -1.3370 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7394 2.0818 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8106 2.6209 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0204 3.7027 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4078 4.7654 -3.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 3.6768 -3.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9090 7.1404 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3621 7.1045 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 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 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 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 45 1 0 0 0 0 10 46 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 47 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 48 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 49 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > ZINC02060351 $$$$ ZINC02090082 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 4.2487 -4.5650 -2.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 -5.0203 -1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -4.2097 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -5.1093 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 -6.3507 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 -6.2868 -1.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 -2.7403 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0896 -2.1224 -1.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 -2.0811 -0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -0.6840 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 0.0002 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 1.3783 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 2.0867 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 1.3975 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 0.0194 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 3.5671 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 4.2248 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3884 4.2743 0.0403 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 5.6752 0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 6.3583 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5976 5.7584 0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 7.8265 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 8.6828 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3617 10.0727 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 11.1163 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9350 12.4175 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5927 12.7778 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6249 11.7942 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 10.4684 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 8.9271 0.0887 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 14.2059 0.1361 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0623 15.0704 0.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 14.5166 0.1441 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2064 8.0624 0.0785 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1030 -4.5308 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4550 -5.2633 -3.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0715 -3.5716 -2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 -4.8281 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 -7.2572 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 -2.5766 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -0.5487 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 1.9093 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 1.9435 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3573 -0.5146 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 5.3047 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 3.6774 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2323 3.7960 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 6.1534 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3749 10.8729 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6882 13.1915 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5784 12.0609 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 40 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 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 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 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC02090082 $$$$ ZINC02139615 -OEChem-08230709443D 53 57 0 1 0 0 0 0 0999 V2000 -6.9934 -0.2705 -2.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7534 1.0630 -1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8124 1.7871 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5297 3.1193 -0.2392 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0760 3.8859 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1047 3.5456 -0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6555 4.6825 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4242 5.4886 0.8855 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 4.9300 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 5.9918 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0423 5.9418 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3766 4.7114 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 4.6724 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7287 5.8460 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 7.0679 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2976 7.1283 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 8.3144 1.1745 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0924 8.2626 1.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 9.3921 1.2217 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.6147 3.4528 -0.4300 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1924 2.6650 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5140 1.5237 -1.2411 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0854 3.0744 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0221 3.8695 1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3825 3.6410 3.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7885 2.6286 3.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6865 1.9553 2.4934 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.1288 1.3065 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3321 0.2005 -1.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1652 2.0692 -0.6176 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4766 1.6239 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8004 0.2927 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0977 -0.1427 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0715 0.7426 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7513 2.0674 -1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4571 2.5105 -1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0402 -0.7003 -2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4838 -0.9417 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6298 -0.1340 -2.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0307 6.8729 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9409 3.7945 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 3.7228 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 5.8054 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4803 4.6693 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1265 4.2596 3.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9445 2.3096 4.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0014 2.9269 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0394 -0.4002 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3510 -1.1767 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0842 0.3985 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5141 2.7562 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2076 3.5452 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 8.3280 1.0678 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 22 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 6 21 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 20 1 0 0 0 0 10 11 1 0 0 0 0 10 40 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 42 1 0 0 0 0 14 15 2 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 53 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 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 44 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 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 48 1 0 0 0 0 33 34 1 0 0 0 0 33 49 1 0 0 0 0 34 35 2 0 0 0 0 34 50 1 0 0 0 0 35 36 1 0 0 0 0 35 51 1 0 0 0 0 36 52 1 0 0 0 0 M CHG 3 17 1 19 -1 53 -1 M END > ZINC02139615 $$$$ ZINC02157704 -OEChem-08230709443D 61 63 0 0 0 0 0 0 0999 V2000 6.1461 2.7592 -2.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0440 2.6825 -1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 3.4292 -1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5381 3.3241 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 1.2395 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.3652 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3454 -0.9569 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0452 -1.4118 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 -0.5244 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4014 0.7951 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -2.8271 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 -3.5978 0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -3.2633 -0.3051 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 -4.6196 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 -5.0424 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5581 -6.4820 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 -7.3837 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 -8.7321 -0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 -9.1937 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 -8.3064 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6343 -6.9558 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 -11.0446 -0.3298 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 -5.5864 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0012 -5.8909 -0.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3117 -6.1357 1.3535 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 -6.9942 1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6118 -6.8025 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6618 -7.6490 1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4798 -8.6934 2.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2484 -8.8905 2.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -8.0443 2.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8203 -9.7751 2.6017 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0130 -9.0513 2.3317 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5444 -10.3411 3.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7634 -11.0182 1.5091 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7940 2.3022 -3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4006 3.8029 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0287 2.2273 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 3.3745 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0597 4.4728 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 2.9721 -2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4208 2.7922 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 4.3678 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7530 3.2694 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6655 0.7195 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 -1.6385 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 -0.8701 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 1.4828 -1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 -2.6360 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 -4.3227 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 -7.0248 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 -9.4299 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -8.6736 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3375 -6.2651 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6481 -5.9353 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7533 -5.9898 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6248 -7.4978 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 -9.7069 3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 -8.1985 3.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0689 -11.0376 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4247 -11.7269 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 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 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 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 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 50 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 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 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 53 1 0 0 0 0 21 54 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 55 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > ZINC02157704 $$$$ ZINC02175869 -OEChem-08230709443D 57 61 0 1 0 0 0 0 0999 V2000 2.1025 5.0005 3.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 4.7377 2.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 3.3814 2.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 2.9556 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0985 3.6874 0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 1.6694 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 0.5629 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3464 -0.6487 0.6109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6284 -0.9000 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 0.0675 -1.2137 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -0.3113 -2.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7402 0.5095 -2.9867 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -1.7450 -2.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 -2.3794 -3.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7284 -3.8266 -3.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 -4.4990 -3.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9404 -5.8476 -3.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 -6.5632 -4.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 -5.9135 -4.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 -4.5482 -4.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 -3.9086 -5.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 -7.9037 -4.2557 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 -2.4308 -1.2636 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2108 1.4684 -0.7470 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6702 2.0307 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 2.0664 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 1.2985 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4086 1.8325 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 3.1404 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 3.9642 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 3.4195 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 4.2436 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 5.5495 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 6.0852 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9187 5.3176 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 0.7205 2.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 4.7372 3.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 4.3956 4.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 6.0559 4.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9026 4.9167 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 5.4060 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 -1.8168 -4.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5186 -3.9504 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -6.3619 -2.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7578 -6.4737 -5.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 -3.5847 -6.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -8.4297 -3.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 0.2585 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 1.2003 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 3.5417 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 3.8424 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 6.1805 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 7.1249 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8919 5.7464 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 0.6074 3.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 -0.0413 2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8805 1.7094 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 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 24 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 42 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 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 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 45 1 0 0 0 0 20 21 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 51 1 0 0 0 0 33 34 1 0 0 0 0 33 52 1 0 0 0 0 34 35 2 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 36 55 1 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 M END > ZINC02175869 $$$$ ZINC02182280 -OEChem-08230709443D 60 63 0 0 0 0 0 0 0999 V2000 -2.1600 -1.1984 4.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 -0.1152 4.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 0.9510 3.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6034 2.0360 3.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 3.1254 2.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 3.1312 1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8279 2.0368 1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 0.9510 2.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9155 2.0378 0.8997 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7614 0.8870 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2159 4.2932 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3118 4.8655 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0621 5.9206 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 5.9117 -0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 5.0338 0.7992 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6594 6.8531 -1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 6.6862 -2.3764 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2014 7.4779 -3.4883 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 7.9819 -2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9991 9.2240 -2.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8287 10.2699 -2.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2004 10.0911 -2.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7484 8.8627 -2.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9286 7.8079 -2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 4.4268 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0889 4.9277 0.0579 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 4.4030 -0.1882 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 3.4194 -1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 3.5229 -2.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 2.5811 -3.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 1.5357 -3.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 1.4305 -2.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6726 2.3632 -1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 4.1862 2.5792 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 4.1111 3.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 -0.8414 4.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -1.5979 3.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 -1.9822 4.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2572 2.0302 4.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2466 0.1039 2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5903 1.0169 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1879 0.0030 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1512 0.7632 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 7.3377 -3.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 8.1662 -3.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 9.3660 -2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4067 11.2311 -3.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8460 10.9137 -3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8199 8.7290 -2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3576 6.8495 -1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4769 3.6801 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1351 4.7627 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 4.3384 -2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 2.6603 -4.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 0.8011 -4.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 0.6145 -2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 2.2778 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7678 4.0064 4.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 3.2492 3.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 5.0205 3.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 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 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 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 25 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 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 44 1 0 0 0 0 18 45 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 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 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 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC02182280 $$$$ ZINC02198570 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 1.8111 -8.0838 -3.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 -6.5686 -2.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 -6.1457 -1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 -4.7078 -1.7973 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 -4.1702 -0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 -4.8836 -0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 -2.7169 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -2.1575 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9319 -0.8006 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 0.0153 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8916 -0.5377 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 -1.8946 -1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3870 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 2.0795 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 3.4903 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 4.1594 0.2479 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 3.5000 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 4.1907 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8702 3.4985 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8766 2.1109 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 1.4089 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4838 2.0895 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 1.4198 0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 4.1718 0.2402 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 5.8221 0.3768 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 6.2184 0.3776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 6.1493 1.4361 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 6.4728 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1337 6.7613 -2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 7.2726 -3.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 7.4954 -3.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 7.2065 -2.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 6.7001 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3027 7.4866 -2.4120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 -8.3851 -3.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 -8.5857 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 -8.3599 -3.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -6.0667 -3.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 -6.2925 -2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 -6.6476 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 -6.4218 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 -2.7899 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 -0.3679 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 0.0985 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 -2.3235 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 1.8600 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7080 5.2669 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8073 4.0333 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8185 1.5840 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 0.3327 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 3.6819 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 6.5874 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 7.4984 -4.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2227 7.8952 -4.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 6.4785 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 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 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 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 24 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 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC02198570 $$$$ ZINC02209588 -OEChem-08230709443D 60 63 0 0 0 0 0 0 0999 V2000 7.8334 -2.9742 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1309 -2.5611 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9061 -1.8953 -0.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.4603 -1.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5854 -1.6702 -3.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 -1.2277 -4.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6224 -0.5754 -4.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -0.3677 -2.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 -0.8036 -1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 -0.5951 -0.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 0.0507 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 1.4330 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 2.0292 0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.3271 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.0078 0.0681 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 -0.6639 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 -2.1400 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -2.9022 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 -4.2762 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 -4.9064 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 -4.1565 -1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 -2.7758 -1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 -2.0404 -1.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 -6.2611 -0.5231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 -6.9722 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 -8.4523 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 -9.1948 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 -10.5517 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6293 -11.1679 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 -10.4262 -1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 -9.0685 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4804 -12.6217 -0.6386 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1202 -13.1645 -1.5215 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -13.2751 0.0509 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2012 1.9936 0.3442 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5584 2.2465 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0448 -2.0874 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1883 -3.6474 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7677 -3.4821 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9195 -3.4479 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7760 -1.8879 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5198 -2.1798 -3.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -1.3923 -5.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 -0.2316 -4.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 0.1379 -2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7257 -2.4157 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7103 -4.8650 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4815 -4.6500 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 -1.7809 -2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 -6.6615 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8829 -6.7547 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4805 -8.7142 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -11.1311 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 -10.9076 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3098 -8.4891 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0305 1.4929 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 2.9607 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 2.5198 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 3.1503 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 1.6580 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 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 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 36 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 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 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 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 48 1 0 0 0 0 22 23 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 M CHG 2 32 1 34 -1 M END > ZINC02209588 $$$$ ZINC02214988 -OEChem-08230709443D 57 62 0 1 0 0 0 0 0999 V2000 2.7063 0.9520 5.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 1.2695 4.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 2.0459 3.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 2.5370 4.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 2.2183 5.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 1.4174 6.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 2.7031 6.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3579 3.4752 5.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1674 3.7952 4.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 3.3404 3.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 3.6938 2.2164 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0904 3.3398 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9881 3.0334 1.3788 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8688 3.1481 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 1.5638 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 0.7842 2.0923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 1.0782 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 1.5773 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9269 3.0595 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 3.6955 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 5.0928 0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5853 5.7783 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 5.1454 2.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 6.1447 2.8699 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 7.2959 2.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 7.0665 1.1986 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 8.8839 2.9486 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 10.0411 1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 11.4553 2.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 12.1310 2.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 13.4264 3.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8177 14.0501 2.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 13.3762 2.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 12.0789 1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 15.4393 3.3740 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1284 15.9887 2.9899 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 16.0330 4.1021 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0825 4.5683 3.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 0.3336 6.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 0.8935 3.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 2.2832 2.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 1.1630 7.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 2.4633 7.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 3.8460 6.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 0.0790 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 1.4819 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1378 1.3593 -2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6806 1.0748 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 3.6341 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 5.5390 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 9.8587 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1098 9.8960 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5173 11.6453 3.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 13.9527 4.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 13.8635 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 11.5525 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 4.0675 3.2873 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 39 1 0 0 0 0 2 3 2 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 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 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 20 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 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 26 2 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 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 38 57 1 0 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC02214988 $$$$ ZINC02216578 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 -6.1852 4.4250 -5.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3920 5.3982 -4.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 5.3775 -2.8307 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3166 6.1922 -1.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2521 6.9942 -2.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 7.8225 -1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1004 7.8530 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 7.0592 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7736 6.2228 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8181 5.4382 -0.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2611 5.5372 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3057 6.3897 1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7084 6.4648 2.6392 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1335 5.7370 3.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1378 4.9075 3.3187 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6768 4.7766 2.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5623 3.8483 1.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6582 2.9573 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6171 2.0977 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 2.1076 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 2.9900 2.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4087 3.8613 2.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3088 4.7257 3.6158 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 1.2542 0.9527 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6265 0.3721 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4016 -0.4930 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.0749 -1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 -0.8717 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 -2.0857 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -2.5035 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 -1.7073 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0407 -2.9382 -0.7440 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1053 -4.0078 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 -2.5702 -1.4481 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.5876 5.8478 4.8902 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1001 3.4179 -4.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2336 4.7230 -5.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7871 4.4408 -6.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4771 6.4054 -4.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3436 5.1002 -4.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8956 6.9723 -3.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8174 8.4476 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6248 8.5018 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5204 7.0883 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7821 6.9880 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5465 2.9442 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6910 1.4112 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 2.9977 2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9186 5.5793 3.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 0.9562 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 -0.2593 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4106 0.8737 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 -0.5450 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -3.4520 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -2.0338 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1760 5.3212 5.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3169 6.4518 5.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 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 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 45 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 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 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 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 48 1 0 0 0 0 22 23 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 M CHG 2 32 1 34 -1 M END > ZINC02216578 $$$$ ZINC02265592 -OEChem-08230709443D 57 61 0 0 0 0 0 0 0999 V2000 2.7779 2.8758 2.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 2.9750 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 4.3511 0.3032 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 4.8442 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 4.2556 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9894 4.9982 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7936 6.3350 -1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 6.9340 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5459 6.1951 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 6.5205 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 5.3451 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2982 5.3520 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4529 6.5049 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0912 7.6716 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 7.6819 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 8.8377 0.1475 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 10.0412 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 10.1223 0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 11.2862 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 12.7303 0.6369 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 14.0054 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 13.8479 0.4661 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0016 14.9862 0.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 15.9409 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 15.3421 0.7959 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 15.9564 0.9944 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4071 17.3869 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7073 17.8272 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9651 19.1777 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9403 20.0955 1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6503 19.6660 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 18.3181 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2306 21.5695 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6357 1.8520 2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 3.1567 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 3.5481 2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3377 2.6941 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 2.3027 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 3.2162 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9446 4.5360 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 6.9076 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4255 7.9743 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 4.4518 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 6.5031 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8199 8.5869 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 8.7786 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 11.3924 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 11.2108 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 16.2980 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 16.7010 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5089 17.1120 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9699 19.5195 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 20.3876 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 17.9841 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 21.9697 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0660 21.7215 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 22.0836 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 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 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 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 47 1 0 0 0 0 19 48 1 0 0 0 0 20 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 23 24 2 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 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > ZINC02265592 $$$$ ZINC02274586 -OEChem-08230709443D 56 60 0 0 0 0 0 0 0999 V2000 12.0843 -5.6061 3.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3079 -6.7292 3.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7395 -6.9479 2.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9480 -6.0438 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7291 -4.9237 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2928 -4.7021 2.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2240 -6.3229 -0.4755 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9930 -7.7215 -0.5754 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0176 -5.6128 -1.4163 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7358 -5.5967 -0.4678 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6375 -4.2183 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3629 -3.6018 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2560 -2.2931 -0.2469 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3609 -1.5407 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2727 -0.1440 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4096 0.5992 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6630 -0.0071 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7854 -1.3594 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6350 -2.1569 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7301 -3.4905 -0.2534 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 -4.3806 -0.4554 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9569 -3.7887 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8897 -4.2832 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 -3.6984 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 -2.6170 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 -2.1191 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7699 -2.7062 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -2.0414 -0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 -0.9176 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 0.2772 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5486 1.4189 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 1.3708 2.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 0.1747 2.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 -0.9663 1.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7709 2.5271 3.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5277 -5.4349 4.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1450 -7.4355 4.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1329 -7.8253 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8956 -4.2197 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8991 -3.8245 2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9327 -6.1357 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3069 0.3393 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3378 1.6732 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5502 0.6031 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7639 -1.8164 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2963 -5.3355 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 -5.1251 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 -4.0830 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -1.2748 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5994 -2.3209 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 0.3145 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9773 2.3479 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 0.1367 3.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 -1.8967 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 3.3626 2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 2.4933 3.9173 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 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 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 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 46 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 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 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 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > ZINC02274586 $$$$ ZINC02280071 -OEChem-08230709443D 52 54 0 0 0 0 0 0 0999 V2000 -1.4045 5.8509 -2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 6.2705 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 7.7969 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 5.7542 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2474 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 3.5748 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 2.1949 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4791 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 2.1621 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2456 3.5421 0.0315 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 -1.1704 -0.7104 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 -2.3869 -0.0062 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -1.9793 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 -0.6551 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -2.8789 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -4.2299 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2651 -5.0629 -0.0571 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0812 -6.4478 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 -6.9799 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 -8.3492 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 -9.1908 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 -8.6647 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1813 -7.2962 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 -10.9374 -0.0836 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 -11.1728 -0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 -11.5005 -0.6488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4352 -11.4325 1.4959 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6849 -2.3323 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 -1.8987 -0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 6.2187 -3.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4793 4.7635 -2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 6.2717 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 5.8497 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 8.0957 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 8.1646 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 8.2176 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 6.1032 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 6.1274 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 4.1305 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 1.6708 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 1.6125 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 4.0724 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1897 -0.3536 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 -4.6421 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 -4.6926 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 -6.3232 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -8.7635 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8507 -9.3247 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1804 -6.8860 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 -10.7835 2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 -12.3715 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 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 42 1 0 0 0 0 10 43 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 44 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 3 0 0 0 0 M END > ZINC02280071 $$$$ ZINC02326073 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 7.7940 0.2941 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 0.3702 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -0.7509 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 -0.6881 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 0.5101 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2854 1.6389 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6627 1.5609 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 0.5849 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -0.4300 -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 -0.0158 1.3103 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 1.7327 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7469 3.0567 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 3.5500 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 4.8564 -1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 5.6697 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 5.1786 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 3.8747 1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 7.3090 0.0087 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 2.3365 0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 1.0705 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 1.7346 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 2.9450 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 0.9838 0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4713 1.6011 0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5495 0.8779 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8718 1.5270 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0341 0.7513 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2687 1.3623 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3631 2.7490 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2152 3.5280 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9692 2.9258 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8446 3.6870 0.0737 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5842 3.3439 0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 0.5471 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2005 0.9973 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1092 -0.7171 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0346 -1.6773 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5778 -1.5638 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 2.5701 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2535 2.4324 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 2.9140 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 5.2419 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 5.8152 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 3.4918 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 0.4537 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 0.4446 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1485 0.0160 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4770 -0.1996 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9645 -0.3264 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1664 0.7617 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2940 4.6051 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5217 3.9158 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9327 3.5114 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 41 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 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 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 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 44 1 0 0 0 0 18 45 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > ZINC02326073 $$$$ ZINC02336555 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 3.1597 2.4631 -3.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 2.7335 -2.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 2.4131 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 2.6955 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 2.3963 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 1.8220 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 1.5325 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 1.8291 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.9628 0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 3.3183 -2.4958 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6676 3.6214 -3.7101 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8913 4.1862 -3.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 4.4321 -2.6626 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 4.5122 -5.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1861 5.2554 -4.6899 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7386 5.5272 -6.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 5.2356 -7.4413 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7745 5.5664 -8.4714 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9180 6.0901 -8.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9290 6.0866 -6.7167 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9482 6.5560 -5.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2706 7.9062 -5.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2707 8.3670 -5.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9595 7.4822 -4.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6438 6.1350 -4.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6403 5.6703 -5.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2213 8.0633 -3.1752 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.9883 6.5939 -8.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2638 6.8397 -8.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2595 7.3058 -9.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9934 7.5392 -10.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7300 7.3022 -11.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7266 6.8315 -10.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 2.6967 -4.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 2.0105 -3.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7229 3.1484 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6141 2.6154 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 1.5939 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 1.6081 -2.1381 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 5.4826 3.5150 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2229 3.4247 -4.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6996 3.5983 -5.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9537 5.2143 -5.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7368 8.5963 -6.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5189 9.4180 -5.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1827 5.4463 -3.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3945 4.6187 -5.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4716 6.6621 -7.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2478 7.4925 -8.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7754 7.9077 -11.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5289 7.4865 -12.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7409 6.6469 -10.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 10 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 7 2 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 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 28 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 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 27 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 32 2 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > ZINC02336555 $$$$ ZINC02342058 -OEChem-08230709443D 57 59 0 0 0 0 0 0 0999 V2000 1.9389 2.3108 4.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 3.6905 3.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 4.3252 3.9869 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 4.2214 2.5453 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 5.4485 1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 5.7996 1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 7.0127 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3557 7.8873 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 7.5289 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 6.3165 1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9879 9.1863 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 9.9463 -0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 9.5303 0.1479 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 10.7193 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9646 11.0677 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3293 12.3828 -1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5081 13.4920 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8537 14.7200 -1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0161 14.8594 -2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8369 13.7680 -2.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5021 12.5320 -1.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 11.5913 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 12.2451 -0.3079 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 11.6666 -2.3866 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 12.4125 -2.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 12.4910 -2.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 13.2225 -2.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7097 13.8966 -3.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 13.8202 -4.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 13.0822 -4.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 14.6858 -4.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6908 15.2707 -5.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9947 14.7584 -3.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0491 15.5533 -4.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 2.0559 4.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8585 1.5877 3.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9504 2.2908 4.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 3.7498 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 5.1216 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 7.2867 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4733 8.2026 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 6.0390 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 8.9528 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7365 10.3801 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6032 13.3858 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 15.5764 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2838 15.8250 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7419 13.8847 -2.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1435 11.6812 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 11.2013 -2.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 11.9739 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7996 13.2791 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 14.3394 -5.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 13.0225 -4.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9334 15.5277 -3.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2953 15.1455 -5.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7101 16.5834 -4.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 38 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 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 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 41 1 0 0 0 0 10 42 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 43 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > ZINC02342058 $$$$ ZINC02353380 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 7.7940 0.2941 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 0.3702 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -0.7509 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 -0.6881 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 0.5101 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2854 1.6389 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6627 1.5609 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 0.5849 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -0.4300 -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 -0.0158 1.3103 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 1.7327 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7469 3.0567 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 3.5500 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 4.8564 -1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 5.6697 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 5.1786 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 3.8747 1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 7.3090 0.0087 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 2.3365 0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 1.0705 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 1.7346 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 2.9449 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 0.9838 0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4713 1.6011 0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5491 0.8782 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8725 1.5278 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9683 2.9216 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2071 3.5273 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3602 2.7558 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2722 1.3654 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0340 0.7511 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4047 0.6125 0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5788 3.3580 0.0842 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 0.5471 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2005 0.9973 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1092 -0.7171 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0346 -1.6773 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5778 -1.5638 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 2.5701 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2535 2.4324 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 2.9140 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 5.2419 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 5.8152 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 3.4918 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 0.4537 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 0.4446 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1485 0.0160 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4766 -0.1994 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0723 3.5246 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2799 4.6048 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9645 -0.3266 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7277 0.3903 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9270 3.5281 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 41 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 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 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 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 44 1 0 0 0 0 18 45 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > ZINC02353380 $$$$ ZINC02354075 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 0.1003 -2.8495 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 -2.1639 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.6834 -0.0133 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 -0.0166 1.3745 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 2.0866 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3898 1.4137 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 0.0352 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 3.4450 0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 -2.8417 -0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4865 -4.2425 -0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6644 -4.8973 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 -4.2739 -0.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 -6.4041 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4048 -6.9795 -0.0859 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1432 -8.7220 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9812 -9.3362 -0.0843 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 -10.6095 -0.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 -10.8893 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 -9.6883 -0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5001 -9.4967 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2432 -9.9028 -1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6105 -9.7078 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2406 -9.1187 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5037 -8.7180 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1355 -8.9056 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0413 -12.2378 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3963 -12.4007 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9542 -13.6622 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 -14.7645 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8318 -14.6086 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2614 -13.3528 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8861 -16.3482 -0.1616 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 -3.9293 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 -2.3248 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -0.5574 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.9011 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 1.9707 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3608 -0.4876 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 3.8335 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -2.3431 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 -4.7411 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 -6.7802 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 -6.7712 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -10.3669 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1886 -10.0194 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3104 -8.9710 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9986 -8.2582 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5605 -8.5924 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0057 -11.5413 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0016 -13.7899 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2294 -15.4720 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2136 -13.2324 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 10 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 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 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 27 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 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 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC02354075 $$$$ ZINC02358994 -OEChem-08230709443D 58 62 0 0 0 0 0 0 0999 V2000 10.2864 7.3011 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2536 6.1730 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9488 6.7141 -0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9095 5.8388 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6155 6.2995 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5585 5.4146 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7903 4.0537 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0934 3.5940 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1444 4.4860 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 3.1014 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7376 1.7976 0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5617 1.2812 0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6613 2.2227 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 3.4140 -0.2023 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 4.6564 -0.3677 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 1.9926 -0.2666 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 0.1924 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 -0.2464 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 0.5769 -0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9248 -1.5538 -0.0803 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 -1.9529 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2093 -1.2514 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5411 -1.6448 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9189 -2.7490 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9699 -3.4485 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 -3.0518 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 -3.7316 1.4426 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 -4.8459 2.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3748 -2.8929 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3299 -3.7792 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6480 -3.6413 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0188 -2.6238 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0797 -1.7401 -1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7466 -1.8630 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6427 -1.1526 -1.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2817 6.8883 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0605 8.0274 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2528 7.7913 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4795 5.4467 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2872 5.6827 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 7.3524 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5524 5.7736 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2773 2.5415 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1523 4.1317 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 5.1125 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 5.2214 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -0.2755 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2465 -0.1063 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 -2.2182 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 -0.3995 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2667 -4.2987 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3335 -5.2972 2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9163 -4.5074 2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6261 -5.5831 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0406 -4.5720 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3924 -4.3277 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0530 -2.5223 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3806 -0.9515 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 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 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 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 43 1 0 0 0 0 9 44 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 16 1 0 0 0 0 14 15 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 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 49 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 50 1 0 0 0 0 23 35 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 M END > ZINC02358994 $$$$ ZINC02359317 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 1.8464 -1.4198 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -0.8035 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 -1.3229 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1457 0.6195 0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 1.2895 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 0.5852 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 1.2614 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4607 2.6413 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 3.3577 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 2.6739 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 4.8361 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 5.6293 0.3695 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 6.8568 0.2798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 6.9223 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 5.6398 -0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 5.2386 -0.4698 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 8.3912 -0.2606 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 9.6377 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 11.0138 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 11.1394 -0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 12.1049 0.1167 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 13.3757 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 13.5634 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8614 14.8260 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 15.9085 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 15.7599 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 14.4804 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 14.3328 -0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 15.4199 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 16.6796 -1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1683 16.8593 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 -1.0497 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 -1.1436 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8020 -2.5052 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2723 -1.0797 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 -0.8838 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 -2.4083 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 -1.0467 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 -0.4948 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 0.7081 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4042 3.1665 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 3.2228 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1963 5.1277 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0679 5.8819 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2025 9.5104 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 9.5203 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5332 12.0073 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8298 12.7211 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 14.9493 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6609 16.8806 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4996 13.3624 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6935 15.3043 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 17.5260 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6171 17.8416 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 2 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 42 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 17 1 0 0 0 0 15 16 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 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 47 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 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > ZINC02359317 $$$$ ZINC02364044 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 6.9116 -0.4423 3.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1529 -1.3060 2.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3059 -2.0611 2.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5276 -2.8545 1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5964 -2.8951 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4397 -2.1461 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2161 -1.3441 1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0476 -0.5814 1.7244 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 -0.1269 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 0.5014 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6626 0.9313 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2318 0.7491 -1.6236 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4052 0.1266 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -0.3119 -0.6071 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 -0.0635 -2.9403 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 1.6366 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 0.6542 -0.4505 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 1.0713 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 2.4022 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6895 2.8147 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7195 1.9077 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4398 0.5837 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 0.1512 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 -1.2614 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9733 -2.1048 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 -1.6538 -2.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 -0.6788 -3.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 -1.0515 -4.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 -2.3888 -4.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 -3.3605 -3.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 -3.0015 -2.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3691 2.4439 -0.2159 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 -1.0177 4.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -0.1089 4.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3154 0.4246 3.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0348 -2.0319 3.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4297 -3.4442 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7724 -3.5162 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7112 -2.1811 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6714 -0.3714 2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 0.2566 -3.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8536 -0.5173 -3.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 2.3554 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2654 2.1591 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 -0.2873 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 3.1147 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 3.8504 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 -0.1181 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 0.3650 -2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 -0.2982 -5.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 -2.6754 -5.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 -4.4025 -4.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 -3.7608 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 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 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 48 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 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > ZINC02364044 $$$$ ZINC02367502 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 1.9039 1.0913 -1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0897 -0.0248 -1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 0.2567 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0707 1.4847 -0.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 1.9888 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 -0.5912 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 -0.1875 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5617 -1.0349 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5012 -2.1267 -1.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7081 -0.6337 0.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8576 -1.4276 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7494 -2.8109 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8853 -3.5922 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1312 -2.9990 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2470 -1.6213 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1136 -0.8308 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2264 0.5243 -0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3662 -3.8566 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8861 -4.1544 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4474 -5.2792 1.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9164 -5.5544 3.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8386 -4.7071 3.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2844 -3.5770 2.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8046 -3.3052 1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1885 -2.7432 3.5422 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3203 -4.9872 4.9289 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3153 -6.2540 5.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9876 -7.1678 4.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6906 -6.5222 6.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6855 -7.7971 7.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0611 -8.0656 8.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1065 -9.3079 9.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5269 -9.0993 10.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7248 -7.7710 10.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4442 -7.1525 9.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9349 1.2106 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 -0.9271 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4954 2.9566 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2209 -1.5593 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 0.7807 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7369 0.2049 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7777 -3.2768 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7999 -4.6688 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2216 -1.1613 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1936 0.9274 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1303 -3.3274 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1193 -4.7909 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7334 -5.9422 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5687 -6.4312 3.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1485 -2.4299 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1097 -2.9739 3.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6577 -4.2696 5.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9812 -5.7119 7.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3950 -8.6074 6.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8638 -10.2550 8.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6696 -9.8588 11.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0562 -7.2861 11.5072 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 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 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 38 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 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 41 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 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 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 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 35 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 M END > ZINC02367502 $$$$ ZINC02374102 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -3.2660 -9.2008 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 -8.0216 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 -6.8158 -0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2448 -5.6667 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -4.4599 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1046 -3.2920 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 -3.3236 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -4.5397 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 -5.7025 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -2.0738 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -1.9764 -0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 -0.7399 -0.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 0.0282 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4837 -0.7929 -0.1959 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 -0.4198 -0.2077 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 1.7891 -0.0875 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 2.1211 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 3.6092 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 4.3703 0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 4.0942 0.0543 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 5.4684 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 6.3708 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4095 7.7289 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4943 8.1977 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 7.3118 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1647 5.9401 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1019 4.9840 1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6122 3.9496 2.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4889 3.0602 2.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8517 3.1999 2.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3436 4.2275 1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4761 5.1199 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1208 -9.0402 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 -9.2818 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7558 -10.1206 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4442 -8.1822 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 -7.9406 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8678 -4.4362 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5643 -2.3538 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 -4.5689 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 -6.6431 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 -0.2244 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 -1.1223 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 1.6528 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8359 1.7132 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 3.4894 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 6.0111 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 8.4284 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 9.2610 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2173 7.6819 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 3.8420 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1104 2.2560 3.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5343 2.5038 3.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4086 4.3318 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8613 5.9218 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 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 40 1 0 0 0 0 9 41 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 16 1 0 0 0 0 14 15 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 46 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 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > ZINC02374102 $$$$ ZINC02374295 -OEChem-08230709443D 51 55 0 0 0 0 0 0 0999 V2000 -0.6731 -12.8150 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 -11.6379 -0.9467 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 -11.7970 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 -13.0551 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1328 -13.2118 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 -14.3746 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8944 -15.7372 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9409 -16.5866 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1150 -16.0843 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2522 -14.7351 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2085 -13.8634 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0745 -12.5263 0.9354 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 -12.1019 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2808 -10.8411 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 -10.6895 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -9.4158 -0.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1939 -8.3206 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 -8.4397 -0.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5774 -6.9478 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 -5.6944 -0.1736 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -4.2309 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 -4.1724 0.0841 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 -2.9472 0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 -2.1481 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -2.9458 -0.0862 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 -2.5376 -0.2172 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 -0.6702 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 0.0568 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 1.4357 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 2.0991 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 1.3858 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 0.0049 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 -0.8893 2.0311 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 -12.5480 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 -13.2785 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 -13.5163 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 -13.9139 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -16.1283 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 -17.6453 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9302 -16.7558 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1717 -14.3553 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 -9.9782 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 -9.3220 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0555 -6.8397 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 -6.8180 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1277 -2.5196 0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1604 -3.1211 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -0.4592 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 1.9991 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 3.1789 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 1.9096 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 3 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 37 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 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 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 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 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 19 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 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 24 25 1 0 0 0 0 24 27 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 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 M END > ZINC02374295 $$$$ ZINC02382445 -OEChem-08230709443D 61 64 0 0 0 0 0 0 0999 V2000 2.4416 -0.1042 -11.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -1.4059 -10.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2186 -2.3915 -10.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 -2.0143 -11.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 -1.1181 -9.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 -0.2478 -8.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3702 0.0200 -7.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 -0.5893 -6.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -1.4619 -6.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 -1.7251 -8.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7669 -0.3070 -4.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 -0.6148 -3.9493 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9114 -0.2165 -2.8762 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 0.3623 -3.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3613 0.3283 -4.5315 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 0.8220 -5.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3769 1.0592 -2.0298 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5159 0.7193 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3344 1.2427 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3956 1.7914 0.4677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 1.1009 1.9412 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 1.4283 3.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5337 0.8153 4.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 1.1426 5.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3645 2.0754 5.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5544 2.6840 3.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 2.3617 2.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 2.3934 6.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4157 1.8478 6.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7820 0.8920 5.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0457 0.3357 5.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9487 0.7376 6.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5881 1.6936 7.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3240 2.2495 7.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3101 0.3292 -10.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 -0.3124 -12.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6091 0.5979 -11.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -3.3188 -10.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 -2.5996 -11.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 -1.9581 -10.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -1.3121 -11.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -2.2224 -12.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 -2.9416 -10.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 0.2227 -9.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 0.6999 -7.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 -1.9331 -5.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2419 -2.4035 -8.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 1.7794 -5.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 0.2450 -6.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 -0.3561 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 1.2116 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 0.7722 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7476 0.0857 4.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 0.6694 6.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 3.4102 3.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8822 2.8358 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0784 0.5808 4.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3302 -0.4107 4.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9376 0.3041 6.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2952 2.0057 7.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0429 2.9965 7.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 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 17 1 0 0 0 0 15 16 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 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 52 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 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 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 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > ZINC02382445 $$$$ ZINC02396163 -OEChem-08230709443D 59 62 0 0 0 0 0 0 0999 V2000 3.5127 -0.8263 -1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -0.2598 -1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -0.9723 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 1.1395 -1.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 1.8928 -1.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0935 1.3025 -2.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 2.0647 -3.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 3.4158 -2.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0085 4.0178 -2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0512 3.2482 -1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 5.4659 -1.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 6.1062 -0.9196 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 7.3562 -0.9385 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 7.5891 -1.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 6.3954 -2.4555 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7572 6.1709 -3.4649 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2993 9.1504 -2.2425 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 10.2005 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8968 11.6250 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7367 11.9029 -2.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 12.5901 -0.4156 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 13.8826 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1008 14.9835 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6322 16.2574 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 16.4370 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 15.3371 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2792 14.0630 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5119 17.6912 -0.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 18.0878 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4287 17.2644 1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2097 17.6719 2.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8537 18.8948 2.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7144 19.7149 1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9307 19.3143 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 -0.6702 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 -1.8937 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1268 -0.3188 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 -0.4160 -2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 -0.8161 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 -0.5687 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 -2.0396 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1329 0.2449 -2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 1.6007 -3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 4.0077 -3.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 3.7085 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 5.9559 -3.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 6.9582 -4.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6382 9.8541 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 10.1490 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 12.3899 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 14.8435 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 17.1139 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 15.4775 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 13.2069 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9292 16.3074 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 17.0329 3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4668 19.2098 3.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2184 20.6695 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8225 19.9551 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 45 1 0 0 0 0 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 17 1 0 0 0 0 15 16 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 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 50 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 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 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 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > ZINC02396163 $$$$ ZINC02396368 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -2.3117 14.1329 2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 12.6055 2.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 12.1107 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 10.6611 1.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 10.0624 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 10.7333 -0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 8.5936 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 7.9706 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 6.5993 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 5.8320 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 6.4494 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 7.8199 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 4.4457 0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 3.7699 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 2.3741 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 1.7202 -0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 2.3824 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 1.7085 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8196 2.4020 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7796 3.7747 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 4.4603 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 3.7778 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 4.4309 0.3762 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 1.6905 -0.4334 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 0.0578 -0.7069 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2865 -0.3472 -0.9519 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 -0.1712 -1.6393 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5441 -0.7107 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 -0.9325 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2704 -1.5308 2.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3142 -1.9177 3.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 -1.6998 2.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -1.0966 1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -2.5070 4.3228 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 14.4854 2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 14.4505 2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 14.5511 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 12.2879 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 12.1873 3.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 12.4283 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 12.5289 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6424 8.5652 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 6.1175 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9009 5.8515 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 8.2979 1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 3.9514 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 0.6439 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7635 1.8801 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6929 4.3029 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 5.5249 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 2.1693 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 -0.6344 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 -1.7003 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 -2.0009 3.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 -0.9262 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 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 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 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 24 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 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC02396368 $$$$ ZINC02400895 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 -4.8185 -2.7790 13.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4768 -2.6546 12.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0489 -1.3453 11.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7246 -1.2271 10.3876 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1590 -0.1220 9.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7916 0.7198 10.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 0.0655 8.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3170 1.2118 7.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0422 1.3839 6.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3168 0.4185 5.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8721 -0.7265 6.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1386 -0.9022 7.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0407 0.5958 4.2727 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 1.8557 3.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 2.0553 2.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2365 3.2445 1.9283 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0807 4.2750 2.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7509 5.5536 2.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 6.5829 3.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 6.3863 4.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 5.1595 5.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2441 4.0752 4.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5592 2.8578 4.6303 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7164 0.9909 1.5254 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 1.2188 -0.1037 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2929 2.3650 -0.4459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7312 -0.0463 -0.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 1.6428 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 0.8289 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 1.3898 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 2.7368 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 3.2558 -0.3974 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3869 -1.9387 14.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9013 -2.7753 13.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4109 -3.7118 14.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9084 -3.4949 11.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -2.6584 12.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6173 -0.5049 12.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 -1.3415 11.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8793 1.9611 8.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3892 2.2691 5.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3136 -1.4755 5.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 -1.7886 8.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 -0.1612 3.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 5.7202 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 7.5648 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 7.2178 5.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 5.0212 6.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 0.1127 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 -0.2416 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 0.7642 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 3.3397 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 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 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 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 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 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 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 32 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 M END > ZINC02400895 $$$$ ZINC02402449 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 3.5585 2.2464 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 1.4329 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 0.0506 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 -0.6639 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.0078 0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.3271 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 2.0292 0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 1.9937 0.3441 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 -2.1400 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0239 -2.9023 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0143 -4.2762 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 -4.9064 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -4.1565 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2147 -2.7758 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 -2.0402 -1.7964 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 -6.2611 -0.5233 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 -6.9722 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 -8.4523 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 -9.1952 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9035 -10.5520 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 -11.1678 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 -10.4258 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6336 -9.0681 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 -12.6215 -0.6405 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1209 -13.1640 -1.5237 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7191 -13.2753 0.0490 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5215 -0.5953 -0.3648 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 -0.8036 -1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1809 -0.3666 -2.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 -0.5740 -4.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 -1.2259 -4.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 -1.6693 -3.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1492 -1.4579 -1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7580 -2.3107 -3.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1418 -2.4939 -4.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 2.5196 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4473 3.1501 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 1.6577 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 1.4930 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 2.9608 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 -2.4157 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7097 -4.8651 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 -4.6500 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -1.7811 -2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0668 -6.6613 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8831 -6.7550 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 -8.7148 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2275 -11.1317 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0623 -10.9068 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3096 -8.4884 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2437 0.1395 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0205 -0.2297 -4.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1501 -1.3908 -5.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 -1.8026 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0967 -3.0177 -4.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3822 -3.0817 -5.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2391 -1.5219 -5.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 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 9 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 39 1 0 0 0 0 8 40 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 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 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 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 54 1 0 0 0 0 34 35 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC02402449 $$$$ ZINC02413590 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -4.2464 -4.0884 14.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8185 -2.7790 13.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4768 -2.6546 12.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0489 -1.3453 11.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7246 -1.2271 10.3876 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1590 -0.1220 9.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7916 0.7198 10.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 0.0655 8.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3170 1.2118 7.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0422 1.3839 6.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3168 0.4185 5.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8721 -0.7265 6.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1386 -0.9022 7.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0407 0.5958 4.2727 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 1.8557 3.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 2.0553 2.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2365 3.2445 1.9283 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0807 4.2750 2.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7509 5.5536 2.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 6.5829 3.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 6.3863 4.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 5.1595 5.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2441 4.0752 4.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5592 2.8578 4.6303 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7164 0.9909 1.5254 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 1.2188 -0.1037 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2929 2.3650 -0.4459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7312 -0.0463 -0.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 1.6428 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 0.8289 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 1.3898 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 2.7368 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 3.2558 -0.3974 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 -4.0921 14.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4899 -4.1770 15.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6780 -4.9287 13.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3869 -1.9387 14.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9013 -2.7753 13.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9084 -3.4949 11.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -2.6584 12.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6173 -0.5049 12.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 -1.3415 11.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8793 1.9611 8.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3892 2.2691 5.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3136 -1.4755 5.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 -1.7886 8.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 -0.1612 3.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 5.7202 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 7.5648 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 7.2178 5.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 5.0212 6.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 0.1127 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 -0.2416 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 0.7642 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 3.3397 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 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 43 1 0 0 0 0 10 11 1 0 0 0 0 10 44 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 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 24 2 0 0 0 0 15 16 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 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 33 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 M END > ZINC02413590 $$$$ ZINC02419459 -OEChem-08230709443D 50 53 0 0 0 0 0 0 0999 V2000 -8.4762 2.3224 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9327 2.0882 -2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0164 2.9742 -2.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6410 4.0970 -2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1856 4.3344 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1011 3.4403 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8186 5.4373 -0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4539 5.6844 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5776 6.4970 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1682 6.7208 2.1554 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7062 6.1775 3.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6415 5.3921 3.2768 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9930 5.1198 2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8021 4.2407 2.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6309 4.6430 1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 3.8250 1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 2.5936 2.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7302 2.1853 2.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8476 3.0028 2.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9845 2.6047 3.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 1.7899 2.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 2.2714 1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 1.2531 1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 1.3083 2.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 0.3785 2.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8271 -0.6076 1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 -0.6633 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0771 0.2673 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 -1.6041 1.9105 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0314 -2.4732 1.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6979 -1.5550 2.8435 O 0 5 0 0 0 0 0 0 0 0 0 0 -9.3560 6.4396 4.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3875 5.3087 -2.9204 Br 0 0 0 0 0 0 0 0 0 0 0 0 -9.1913 1.6281 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2245 1.2113 -2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5932 2.7887 -3.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5226 3.6201 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9635 6.9455 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5918 5.5973 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 4.1400 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7619 1.2297 3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0362 2.8719 4.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9906 3.2090 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5495 2.4377 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 2.0787 3.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 0.4216 3.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 -1.4338 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 0.2239 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0288 6.0489 5.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1378 7.0136 4.4796 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 37 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 38 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 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 39 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 21 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 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 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 29 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 29 30 2 0 0 0 0 29 31 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC02419459 $$$$ ZINC02438562 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 -0.0500 -6.4253 1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 -5.0684 1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0193 -5.1381 0.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7749 -4.0074 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 -2.8548 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0739 -1.7078 1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3131 -1.7043 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7883 -2.8492 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 -4.0037 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4878 -5.1306 -0.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 -0.4567 2.1948 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4776 -0.5100 2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 -0.2798 3.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 -0.7759 4.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2167 0.1238 5.4367 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0533 1.8963 4.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4868 1.1116 4.6595 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9127 0.9452 3.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7068 1.5248 2.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 2.5805 1.7667 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9265 0.7222 1.4012 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 0.9797 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 1.7507 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 1.0759 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 1.7832 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 3.1654 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 3.8403 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 3.1329 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8916 -2.0443 5.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7634 -3.0773 5.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 -4.2591 6.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8992 -4.4220 6.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0268 -3.4044 6.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5134 -2.2151 5.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 -1.2163 5.1699 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 -5.7152 6.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3492 -5.5450 6.6132 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 -6.6837 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 -6.3721 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6642 -7.1869 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1356 -4.3068 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 -4.8099 2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 -2.8537 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9113 -0.8051 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7567 -2.8438 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 -5.2067 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2834 1.5612 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 0.0319 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.0040 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 1.2560 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 3.7181 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 4.9202 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 3.6602 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8279 -2.9534 5.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 -3.5378 6.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4686 -0.5997 5.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 -6.4064 6.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 -5.5198 7.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 -6.1548 7.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 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 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 29 1 0 0 0 0 14 15 2 0 0 0 0 15 17 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 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 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 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 32 33 2 0 0 0 0 32 36 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 M END > ZINC02438562 $$$$ ZINC02440924 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 -1.0409 -2.1838 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 -0.6699 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.0037 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3561 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 2.0339 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 3.4162 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0557 4.1254 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 3.4554 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 2.0701 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 1.4094 -0.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5577 4.1515 0.0492 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3551 3.4999 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8651 4.6281 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0993 4.3042 2.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 5.4784 3.4053 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 7.4278 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 6.4670 2.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9471 6.0372 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 6.4358 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 7.5825 -0.4287 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 5.3525 -0.7902 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 5.3680 -2.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 5.2782 -2.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2356 6.3199 -3.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3527 5.7822 -4.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 4.4440 -4.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0837 4.1446 -3.3968 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1215 2.9438 3.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3044 2.4264 3.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3202 1.1542 4.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 0.3942 4.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 0.8998 3.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9544 2.1725 3.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 2.6699 2.8438 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1887 -0.9912 5.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7946 0.5079 5.0353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4887 -2.4642 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4711 -2.4736 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 -2.6920 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8143 -0.3895 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8319 -0.3800 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 1.4823 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 5.2052 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 4.0118 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 1.2234 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 6.2943 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5587 4.5184 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0241 7.3663 -3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1588 6.3389 -4.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9057 3.7313 -4.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2077 3.0181 3.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 0.3018 3.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2584 3.1494 3.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 -0.9355 6.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 -1.4262 4.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 -1.6140 4.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 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 42 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 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 28 1 0 0 0 0 14 15 2 0 0 0 0 15 17 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 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 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 48 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 36 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > ZINC02440924 $$$$ ZINC02447153 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 3.5196 -8.0944 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 -6.5929 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5888 -6.0373 -0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -4.7030 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 -4.0990 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -2.7438 -1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 -1.9857 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 -2.5895 0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 -3.9457 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 -0.6084 -0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 0.4181 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 1.5418 -0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 1.2938 0.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3242 -0.0042 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 -0.8147 0.2098 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3287 0.6232 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 0.1596 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0126 -1.0261 0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7533 1.0627 0.5434 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0644 0.6353 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5143 -0.5382 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8066 -0.9656 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6700 -0.2138 1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2164 0.9672 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9213 1.3862 1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0577 -0.6663 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8076 -0.0113 2.0782 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4935 -1.8054 0.8071 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9286 0.2807 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 -0.5802 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8407 -0.7036 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6763 0.0239 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1459 0.8790 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 1.0159 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1128 2.0945 1.8038 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0856 -8.5181 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 -8.5782 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 -8.2565 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 -6.1091 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 -6.4308 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -4.6889 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 -2.2737 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 -1.9992 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 -4.4163 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0648 1.2089 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 1.2387 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5577 2.0101 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8477 -1.1166 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1540 -1.8788 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8811 1.5504 2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5701 2.2986 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8952 -2.3280 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4055 -2.1028 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8212 -1.1488 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2617 -1.3694 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7474 -0.0768 -0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8036 1.4438 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 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 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 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 43 1 0 0 0 0 9 44 1 0 0 0 0 10 14 1 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 13 14 2 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 16 45 1 0 0 0 0 16 46 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 47 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 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 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 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 M END > ZINC02447153 $$$$ ZINC02449830 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 3.5584 2.2465 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 1.4330 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 0.0507 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 -0.6639 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.0078 0.0681 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.3271 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 2.0292 0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 1.9936 0.3442 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 -2.1400 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -2.9022 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 -4.2762 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 -4.9064 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 -4.1565 -1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 -2.7758 -1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 -2.0404 -1.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 -6.2611 -0.5231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 -6.9722 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 -8.4523 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 -9.1948 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 -10.5517 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6293 -11.1679 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 -10.4262 -1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 -9.0685 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4804 -12.6217 -0.6386 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1202 -13.1645 -1.5215 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -13.2751 0.0509 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5215 -0.5951 -0.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 -0.8036 -1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -0.3677 -2.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6224 -0.5754 -4.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 -1.2277 -4.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5854 -1.6702 -3.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.4603 -1.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9061 -1.8953 -0.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1309 -2.5611 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 2.5198 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 3.1503 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 1.6580 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0305 1.4929 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 2.9607 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7257 -2.4157 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7103 -4.8650 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4815 -4.6500 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 -1.7809 -2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 -6.6615 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8829 -6.7547 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4805 -8.7142 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -11.1311 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 -10.9076 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3098 -8.4891 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 0.1379 -2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 -0.2316 -4.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -1.3923 -5.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5198 -2.1798 -3.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6314 -2.8554 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9195 -3.4479 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7760 -1.8879 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 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 9 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 39 1 0 0 0 0 8 40 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 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 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 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC02449830 $$$$ ZINC02476345 -OEChem-08230709443D 53 57 0 0 0 0 0 0 0999 V2000 3.0829 1.8557 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 2.2147 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 2.4485 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 1.4376 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 2.0608 -0.1445 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 3.4303 -0.2941 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 3.6636 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 4.8705 -0.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 4.4003 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1423 4.2542 -0.5401 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9819 5.2953 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3936 5.2746 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1004 6.4329 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4640 7.6609 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0850 7.7188 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 6.5634 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 6.1656 -0.6756 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2353 -0.0203 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 -0.6623 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 -2.0186 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 -2.7429 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5165 -2.1121 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 -0.7553 0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 2.3690 -1.0402 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7733 2.2839 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4010 2.8936 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7719 2.8034 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5208 2.1161 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8998 1.5125 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5288 1.5943 -1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2704 2.0088 -0.4361 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5487 2.1920 0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6815 0.8504 -1.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9245 3.3083 -1.2271 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1271 1.5885 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 1.8326 2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 5.1120 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9200 4.3353 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1777 6.3893 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0401 8.5622 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 8.6670 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 -0.0985 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 -2.5163 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 -3.8048 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 -2.6826 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 -0.2638 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 2.5355 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 3.4339 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2601 3.2736 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4876 0.9763 -2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0443 1.1224 -2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7608 3.6921 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4712 3.6858 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 7 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 18 1 0 0 0 0 5 6 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 37 1 0 0 0 0 9 17 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 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 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 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 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > ZINC02476345 $$$$ ZINC02544554 -OEChem-08230709443D 48 50 0 0 0 0 0 0 0999 V2000 -16.3664 -4.4936 2.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1874 -4.6035 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7712 -4.1110 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5281 -3.5054 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7064 -3.3964 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1252 -3.8954 2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3555 -2.7397 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5165 -1.2838 0.8139 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3934 -0.4537 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5461 0.9264 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4387 1.7452 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1717 1.1883 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0197 -0.1923 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1269 -1.0107 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7583 2.2329 0.3919 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3678 1.0756 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0796 1.8493 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0978 3.0620 0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9074 1.1936 0.0318 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 1.9069 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6256 1.4575 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 2.1635 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 3.3198 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 3.7669 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5841 3.0653 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2661 5.0021 1.6005 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2095 5.3993 2.2606 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 5.6185 1.6072 O 0 5 0 0 0 0 0 0 0 0 0 0 -15.1162 -3.0204 -1.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6936 -4.8794 3.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1547 -5.0753 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4126 -4.1974 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4841 -3.8144 2.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8891 -3.0396 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7250 -3.0482 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4011 -0.8948 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5312 1.3593 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5575 2.8185 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0352 -0.6255 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0084 -2.0841 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4976 0.4525 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3342 0.4438 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8982 0.2272 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7156 0.5571 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 1.8146 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 3.8726 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4204 3.4171 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6339 -3.6623 -1.9382 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 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 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 38 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 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 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 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 43 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 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 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 29 48 1 0 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC02544554 $$$$ ZINC02548991 -OEChem-08230709443D 54 58 0 0 0 0 0 0 0999 V2000 -5.6942 10.1340 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6338 8.7053 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2164 7.5492 -1.0405 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2987 7.5105 -2.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6055 7.7372 -1.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0971 5.9578 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1701 5.4449 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0826 4.1968 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9176 3.4562 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8360 3.9722 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9296 5.2275 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 3.2285 0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4765 3.8568 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 3.1087 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 1.7113 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1183 1.0449 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 1.7355 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0515 3.0964 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 3.8132 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1684 5.1524 -0.9573 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 5.7934 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4105 5.1786 -0.3787 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 7.2980 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 7.8075 -2.4730 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 9.5585 -2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8591 10.4910 -3.1905 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 11.8086 -2.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 12.9050 -3.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 14.1919 -3.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 14.4655 -2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 13.4167 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 12.1252 -1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 10.5187 -0.8319 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8298 2.2288 1.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7222 10.3773 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3442 10.8287 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0593 10.2138 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2687 8.6255 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6059 8.4621 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0789 6.0211 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9225 3.7992 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 5.6322 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6679 2.2712 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 1.1647 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 -0.0335 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 1.1847 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 3.6189 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0188 7.7009 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2953 7.6766 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 12.7265 -4.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 15.0115 -4.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 15.4867 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 13.6132 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4953 2.2448 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 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 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 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 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 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 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 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 23 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 25 33 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 34 54 1 0 0 0 0 M END > ZINC02548991 $$$$ ZINC02613885 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 3.7105 -0.7044 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 0.0340 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 -0.6742 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -0.0037 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3905 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 2.0989 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 1.4173 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 2.1167 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2789 1.8101 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 2.9349 -0.4545 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 3.7892 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 3.1797 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 3.6829 2.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 3.2147 2.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 4.6797 2.8056 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 2.4893 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 5.2167 2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1908 4.7716 1.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 6.5217 3.7026 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 6.8116 3.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2318 7.9205 3.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6411 8.4617 4.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4817 8.3110 3.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0988 9.3419 4.2165 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3025 9.7179 3.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9519 10.8028 4.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2754 11.4233 5.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8824 12.4417 6.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1688 12.8451 6.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8518 12.2266 5.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2477 11.2089 4.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1129 12.6245 4.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7534 11.9469 3.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7645 13.8460 6.7984 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 -0.8770 -1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4683 -0.1093 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -1.6609 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 -1.7541 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 -0.5576 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 3.1788 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3149 1.9649 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 1.0620 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 7.0952 1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1596 5.9006 3.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9540 7.8782 2.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8283 9.2361 3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2755 11.1083 5.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3569 12.9235 7.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7758 10.7292 3.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1668 12.0791 2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8310 10.8845 3.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7511 12.3603 3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2665 13.5430 7.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 41 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 42 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 49 1 0 0 0 0 32 33 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > ZINC02613885 $$$$ ZINC02613891 -OEChem-08230709443D 49 52 0 0 0 0 0 0 0999 V2000 3.7105 -0.7044 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 0.0340 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 -0.6742 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -0.0037 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3905 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 2.0989 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 1.4173 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 2.1167 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2789 1.8101 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 2.9349 -0.4545 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 3.7892 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 3.1797 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 3.6829 2.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 3.2147 2.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 4.6797 2.8056 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 2.4893 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 5.2167 2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1908 4.7716 1.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 6.5217 3.7026 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 6.8116 3.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2318 7.9205 3.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6411 8.4617 4.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4817 8.3110 3.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0988 9.3419 4.2165 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3025 9.7179 3.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9518 10.8027 4.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2756 11.4236 5.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8850 12.4398 6.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1731 12.8409 6.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8509 12.2233 5.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2478 11.2092 4.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7718 13.8399 6.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 -0.8770 -1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4683 -0.1093 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -1.6609 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 -1.7541 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 -0.5576 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 3.1788 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3149 1.9649 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 1.0620 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 7.0952 1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1596 5.9006 3.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9540 7.8782 2.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8283 9.2361 3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2755 11.1098 5.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3617 12.9228 7.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8525 12.5382 4.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7758 10.7292 3.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2748 13.5358 7.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 39 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 40 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 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 2 0 0 0 0 21 23 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 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 31 2 0 0 0 0 26 27 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 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > ZINC02613891 $$$$ ZINC02613992 -OEChem-08230709443D 49 52 0 0 0 0 0 0 0999 V2000 8.0776 1.3226 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 1.5135 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8860 2.6737 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4276 2.6167 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 3.6887 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8641 4.8469 -0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 3.4042 -0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 4.8689 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 2.1138 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5734 1.1068 -0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8839 1.3205 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3105 0.2658 -0.1459 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 1.7904 -0.0285 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 -0.0195 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4049 -0.5362 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3342 0.2426 0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6378 -1.8636 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 -2.3423 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 -1.6485 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2849 -2.1269 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5375 -3.2946 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5031 -3.9935 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1925 -3.5244 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0805 -4.2676 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 -3.8061 1.4311 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 -5.4580 2.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5905 3.9778 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4915 4.8348 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1547 6.0449 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9064 6.4137 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0036 5.5701 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3499 4.3548 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3077 0.2571 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4855 1.7890 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5206 1.7834 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 -0.3731 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5493 -0.3822 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -2.4857 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8072 -0.7356 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1021 -1.5857 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5503 -3.6585 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7054 -4.9027 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 -5.8262 2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5803 -5.9468 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9007 4.5501 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0830 6.7073 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4197 7.3639 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5918 5.8634 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4268 3.6969 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 12 1 0 0 0 0 2 3 2 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 11 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 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 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 31 2 0 0 0 0 30 47 1 0 0 0 0 31 32 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > ZINC02613992 $$$$ ZINC02617749 -OEChem-08230709443D 63 65 0 0 0 0 0 0 0999 V2000 2.4965 -8.6354 -2.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -8.2389 -2.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 -8.9403 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 -8.6566 -2.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 -6.7459 -1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -5.8993 -3.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -4.5303 -2.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 -4.0053 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -4.8569 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 -6.2252 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -2.6590 -1.3705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 -2.1895 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -0.6825 -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 -0.0166 1.3754 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 2.0865 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 1.3959 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 0.0164 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 3.5649 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1141 4.1637 0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 4.2487 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 5.7136 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 6.2359 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 7.7428 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 8.4401 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 9.8223 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 10.5074 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7396 9.8102 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7514 8.4279 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 12.2693 0.0297 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 12.6766 -1.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 12.6640 1.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 12.7735 0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -8.3378 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -9.7152 -3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -8.1357 -3.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3836 -8.6578 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -10.0201 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 -8.6427 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 -8.1569 -3.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 -9.7365 -3.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8887 -8.3741 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -6.3085 -4.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -3.8694 -3.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 -4.4506 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 -6.8886 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 -2.5478 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3388 -2.5630 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -0.5556 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.9038 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 1.9403 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 -0.5192 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 3.7709 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7956 6.0771 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 6.0681 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 5.8725 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 5.8815 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 7.9048 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 10.3670 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7431 10.3455 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 7.8833 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 13.6162 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 12.2261 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 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 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 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 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 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 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > ZINC02617749 $$$$ ZINC02626537 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 -7.2810 -4.3980 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0715 -5.0692 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8868 -4.3615 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9105 -2.9678 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1321 -2.2970 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3106 -3.0150 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6407 -2.2018 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6675 -0.8074 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 -0.0957 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 -0.7698 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 -2.1645 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 -2.8758 0.0102 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 1.2031 -0.6582 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 0.7264 -0.0163 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 2.0213 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 1.3206 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2762 3.3999 0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 3.9226 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 3.1897 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 5.4178 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 5.8040 -0.0100 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5317 7.5652 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 8.2960 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 9.6611 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 10.3307 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 9.5997 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 8.2241 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0178 7.4454 -0.0137 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0906 8.0220 -0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9808 6.2279 -0.0195 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6456 11.8050 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7138 12.3861 0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4959 12.5083 0.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2057 -4.9559 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0544 -6.1490 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 -4.8865 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1563 -1.2173 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2578 -2.4963 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6131 -0.2856 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5092 0.9840 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 -2.6864 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3992 -3.9556 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 -1.7181 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5034 3.9860 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 5.8470 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 5.8380 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 7.7815 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4589 10.2241 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7502 10.1131 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 12.0448 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 13.4780 0.0365 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 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 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 38 1 0 0 0 0 6 39 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 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 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 42 1 0 0 0 0 12 43 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 44 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 45 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 46 1 0 0 0 0 21 47 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 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC02626537 $$$$ ZINC02630445 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 3.3378 -6.0557 -3.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4873 -7.3463 -2.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 -7.5850 -1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 -6.5251 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 -5.2190 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 -4.9984 -2.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 -4.3510 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 -5.1673 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4195 -6.4468 0.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 -4.7244 2.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1271 -3.5434 2.6924 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3716 -5.6267 3.4248 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 -5.1852 4.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 -6.3975 5.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 -5.9434 7.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -5.6070 7.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 -5.1862 9.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 -5.1106 9.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 -5.4521 9.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2583 -5.8687 7.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 -4.5785 11.4944 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 -3.7963 11.6973 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -4.0724 11.7327 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5351 -5.9285 12.4394 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 -2.8534 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 -2.4427 -0.0224 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 -0.6810 -0.0133 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 1.3766 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 2.0863 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 1.4149 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4069 0.0343 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 3.8220 0.0117 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3091 -5.8865 -4.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5735 -8.1725 -3.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 -8.5934 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 -3.9965 -2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 -6.5683 3.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -4.4898 4.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 -4.6884 5.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 -7.0929 5.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 -6.8943 5.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5786 -5.6696 7.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5284 -4.9192 9.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 -5.3930 9.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 -6.1354 7.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6266 -6.8014 12.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 -5.8464 13.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 -2.4307 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4893 -2.4397 0.8457 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 -0.9595 1.9033 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 1.9714 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 -0.4890 -0.0323 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 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 37 1 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 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 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 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 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 47 1 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 25 50 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > ZINC02630445 $$$$ ZINC02636783 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 3.1275 12.6748 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7798 12.1717 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 10.7749 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8588 10.5788 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 9.2983 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 8.2031 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5465 8.3864 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0818 9.6821 0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4548 9.5609 0.7876 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 10.3037 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8144 8.2476 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 7.4699 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 6.0012 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 5.3880 0.5045 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 3.9897 0.4278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 3.3536 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 3.9934 0.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 1.8785 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 1.1410 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 -0.2353 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 -0.8853 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 -0.1606 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 1.2166 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 -0.9982 0.0369 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 -2.3147 0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5337 -0.1276 0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9489 -1.1453 -1.5675 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -1.8522 -2.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 -2.9777 -1.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4023 -3.6772 -2.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5742 -3.2522 -4.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 -2.1292 -4.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 -1.4274 -3.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 -0.0169 -4.3127 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 13.6851 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 12.0153 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2287 12.6823 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 12.8312 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 12.1642 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 11.4300 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 9.1595 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7529 7.2076 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8299 7.8800 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5753 5.4330 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2967 3.4794 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3798 1.6470 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 -0.8070 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 -1.9632 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 1.7815 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7607 -0.7408 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 -3.3077 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 -4.5546 -2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 -3.7986 -4.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -1.8000 -5.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 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 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 42 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 43 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 M END > ZINC02636783 $$$$ ZINC02639584 -OEChem-08230709443D 66 69 0 1 0 0 0 0 0999 V2000 -0.6340 -0.2255 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 -0.2125 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 0.5337 2.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 1.8962 2.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 2.5834 3.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4995 1.9034 4.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6897 0.5353 4.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1014 -0.1463 3.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0776 2.5763 5.2179 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 3.9834 5.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5538 4.5548 6.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7680 5.0270 6.5068 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0644 5.4299 7.6907 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0428 5.2436 8.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 4.6792 7.7498 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7122 4.2877 8.2101 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0422 4.7618 7.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5218 4.7339 9.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 2.7900 8.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 1.9722 8.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 0.5983 8.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3081 0.0424 7.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 0.8603 7.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 2.2341 7.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9707 5.6457 10.2079 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 6.3330 10.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8007 6.7578 11.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8913 6.6105 12.6641 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9647 7.3016 12.2825 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0918 7.7817 13.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 7.1156 14.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5858 7.5898 15.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3450 8.7354 16.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9762 9.3990 15.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8484 8.9226 13.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4795 9.2437 17.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1401 10.2408 17.7728 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8701 8.6026 18.5709 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 -0.7193 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 0.7987 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 -0.7651 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 -1.2366 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2478 0.2813 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 2.4244 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 3.6484 3.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 0.0038 4.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 -1.2113 2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 4.1656 5.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 4.4611 4.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2763 4.2598 10.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 4.4426 10.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 5.8172 9.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 2.4066 9.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9148 -0.0407 9.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 -1.0309 7.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 0.4260 6.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 2.8731 6.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7589 7.1964 9.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3737 5.5761 10.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7141 7.3588 11.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8832 6.2280 14.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0967 7.0746 16.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5634 10.2848 15.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3356 9.4351 13.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3432 7.8071 18.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9585 8.9366 19.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 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 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 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 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 10 49 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 25 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 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 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > ZINC02639584 $$$$ ZINC02650362 -OEChem-08230709443D 59 63 0 0 0 0 0 0 0999 V2000 9.8629 4.6816 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5286 3.9816 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4728 2.6016 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2539 1.9553 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0772 2.6955 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1391 4.0857 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3644 4.7211 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4334 6.2239 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7639 2.0066 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7014 0.6411 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 0.3910 0.0627 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 2.1155 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 2.7086 0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 2.6814 0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 1.8900 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 0.6839 0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 2.5037 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5204 1.1910 0.0738 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 2.1636 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 3.4745 0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2879 3.8476 0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0712 2.8065 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2726 1.6963 0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6750 0.3910 0.0846 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5781 2.8227 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0765 2.7375 1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4235 1.5336 2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8798 1.4343 3.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0040 2.5399 4.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6614 3.8008 3.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1909 3.9010 2.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8488 5.1624 1.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9734 6.2677 2.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4365 6.1692 3.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7771 4.9648 4.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1340 4.9133 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7986 5.6052 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6212 4.0327 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3851 2.0292 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2116 0.8781 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2304 4.6644 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3992 6.6495 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 6.5926 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3634 6.5165 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5003 -0.0855 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0918 3.6460 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 3.1344 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4001 3.1074 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8641 0.0815 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4789 0.2537 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9331 3.7475 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9526 1.9712 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3389 0.6414 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1438 0.4663 3.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3637 2.4484 5.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4886 5.2540 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7098 7.2358 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5266 7.0621 4.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1348 4.9038 5.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 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 45 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 46 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 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 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 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC02650362 $$$$ ZINC02651355 -OEChem-08230709443D 62 67 0 0 0 0 0 0 0999 V2000 -6.8505 -8.6778 -4.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6964 -7.6505 -3.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0357 -7.8977 -3.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8122 -6.9561 -2.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2513 -5.7642 -2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9120 -5.5126 -2.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1301 -6.4545 -2.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7745 -6.2013 -3.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2981 -4.9051 -3.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9914 -4.6722 -3.2215 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5344 -3.4331 -3.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 -2.4196 -3.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6809 -2.6442 -2.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1438 -3.8891 -2.9871 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5553 -1.5854 -2.8165 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0539 -3.1743 -3.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 -3.1703 -1.6397 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -2.8550 -2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -2.6810 -3.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1184 -2.4778 -3.2072 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 -2.5036 -1.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 -2.7423 -1.1815 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 -2.8577 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 -4.2010 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -5.3111 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 -6.5456 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 -6.6730 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7165 -5.5547 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 -4.3207 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9574 -5.9380 1.8952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7673 -7.2160 2.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -7.7558 1.8762 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9041 -2.3120 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1383 -1.7083 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4324 -1.5368 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4971 -1.9518 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2720 -2.5465 -1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -2.7287 -2.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4121 -9.3547 -3.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4717 -9.2455 -4.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0557 -8.1763 -4.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4766 -8.8277 -3.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8591 -7.1520 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8605 -5.0309 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4737 -4.5832 -1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1686 -6.9358 -3.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2166 -0.6768 -2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5086 -1.7498 -2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8886 -2.2067 -3.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -3.9572 -3.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -2.7615 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 -2.0681 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0443 -5.2136 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 -7.4111 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8585 -3.4519 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5797 -7.0910 3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6329 -7.8581 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -1.3796 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6148 -1.0735 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5084 -1.8111 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1075 -2.8685 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8084 -3.1931 -3.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 32 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 37 2 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > ZINC02651355 $$$$ ZINC02661091 -OEChem-08230709443D 60 63 0 0 0 0 0 0 0999 V2000 5.4171 3.8569 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 5.0097 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 4.9346 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 3.6929 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 2.5277 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 2.6258 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 1.4102 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 1.9645 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 3.3100 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2124 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 -1.1906 1.8703 0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 1.1206 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 2.0990 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9203 1.3278 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5228 0.9855 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7081 0.2744 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2958 -0.0866 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6961 0.2602 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5085 0.9676 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8090 -0.9893 0.0384 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.8820 -1.6629 -1.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8692 -1.6780 1.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0399 0.1184 0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -0.0589 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 -0.6400 -1.7388 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -2.4012 -1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7268 -2.5514 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 -4.0369 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0754 -4.6866 -2.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6947 -4.5363 -2.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 -3.0509 -2.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4943 3.9340 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 5.9762 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 5.8383 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4314 1.7322 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.8402 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5028 0.4981 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4943 0.4884 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5721 2.7215 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 2.7312 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0655 1.2708 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1765 0.0031 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1552 -0.0218 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0399 1.2386 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8892 -0.0954 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9116 0.9810 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 -0.2174 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -0.6139 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -2.8896 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4736 -2.0630 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7211 -2.0885 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 -4.5252 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0510 -4.1439 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -5.7448 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8222 -4.1982 -2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 -5.0247 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 -4.9992 -3.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3705 -2.9438 -3.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1009 -2.5625 -3.5895 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 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 36 1 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 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 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 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 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 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 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 46 1 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 25 49 1 0 0 0 0 26 27 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > ZINC02661091 $$$$ ZINC02685401 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 1.2061 -1.8426 7.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 -0.5275 6.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 0.6053 6.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 -0.2220 6.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 -0.6486 4.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 -1.6102 4.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 -1.7213 2.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 -0.8702 2.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6031 0.0882 2.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 0.2022 4.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 -1.0118 0.4504 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 -2.3446 0.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 -0.4583 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 -0.0259 -0.1468 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2843 1.3451 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 2.0091 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 3.3807 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 4.1008 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4401 3.4471 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4868 2.0564 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7305 1.4071 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 2.1201 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8281 3.4882 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6408 4.1503 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1374 5.4361 0.9021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 4.2016 0.5178 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8106 4.4167 2.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9236 4.9149 2.7910 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8039 4.9368 4.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 4.4461 4.4132 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2277 4.3408 5.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 4.1194 3.2014 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 -2.0602 6.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 -1.7550 8.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5441 -2.6496 6.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 1.5422 6.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 0.6929 7.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6874 0.3877 6.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -1.0290 6.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -0.1344 8.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 0.7149 6.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 -2.2749 4.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5584 -2.4728 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2276 0.7503 2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 0.9537 4.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 -0.4007 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8391 1.4637 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7810 0.3477 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8282 1.6183 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7489 4.0307 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6211 5.2106 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 5.9902 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5487 5.2890 4.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 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 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 45 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 46 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 47 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 M END > ZINC02685401 $$$$ ZINC02712646 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -14.1199 10.0609 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1935 10.7658 0.4028 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0552 10.1114 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8365 8.8161 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6855 8.1461 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7307 8.7738 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9508 10.0773 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1092 10.7416 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3264 12.0107 -1.1895 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3146 12.5949 -2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4951 8.0592 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6670 8.6051 -1.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2842 6.8019 -0.5911 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0632 6.1562 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2489 5.7075 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 5.0922 -0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7094 4.9059 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4666 5.3300 -2.4092 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1558 6.7751 -2.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6412 5.9568 -2.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3286 6.3360 -3.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1797 4.0902 -1.6744 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6308 3.7850 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 3.0746 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 1.7144 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 1.0402 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 1.7221 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 3.1270 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 3.8129 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1165 5.2182 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0613 5.8999 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 5.2255 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3296 3.8656 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6303 5.8967 1.4847 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.9827 10.6957 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4469 9.1547 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6368 9.7948 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5722 8.3309 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5197 7.1370 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2173 10.5643 -1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6123 13.6056 -2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3748 12.6322 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1849 11.9927 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9735 6.3417 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 3.1652 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 4.7349 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 1.1494 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0239 -0.0398 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 1.1860 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 5.7541 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 6.9798 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 5.7907 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 3.3567 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4689 6.3401 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0592 5.5863 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 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 44 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 34 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC02712646 $$$$ ZINC02719228 -OEChem-08230709443D 54 58 0 1 0 0 0 0 0999 V2000 3.4083 2.3923 7.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 1.5020 6.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 0.2495 6.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 -0.1139 8.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 0.7751 9.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 2.0317 8.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 0.4181 10.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 -0.7178 5.7035 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2059 -1.6471 6.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -0.1213 4.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 0.6031 5.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 0.7658 6.1888 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 1.1508 4.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 0.2918 6.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 0.9668 2.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 0.2663 2.3735 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 -0.2758 3.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 -0.9852 2.8509 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 -1.6792 3.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 -2.8424 3.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2243 -3.6747 4.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7561 -3.4013 5.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7915 -1.9050 6.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 -1.4339 7.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0531 -1.0111 5.1584 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5575 -0.1537 5.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8529 1.6796 1.4972 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 1.0989 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 1.6017 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 0.8436 -1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4075 1.3071 -2.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 2.5240 -3.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0504 3.2797 -2.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3844 2.8186 -1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7748 3.0175 -4.6529 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4700 4.0894 -5.1444 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 2.3515 -5.1487 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8384 3.3703 7.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 1.7856 5.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 -1.0908 8.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 2.7271 9.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 0.6348 10.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4172 -0.9957 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 -3.2309 2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2787 -3.4151 4.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 -4.7308 4.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -3.8638 6.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 -3.7702 6.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 0.0090 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0193 1.4753 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 -0.1091 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 0.7165 -3.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7802 4.2303 -3.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 3.4089 -1.3310 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 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 15 27 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 19 1 0 0 0 0 18 43 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 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 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 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC02719228 $$$$ ZINC02719228 -OEChem-08230709443D 54 58 0 1 0 0 0 0 0999 V2000 3.4083 2.3923 7.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 1.5020 6.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 0.2495 6.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 -0.1139 8.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 0.7751 9.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 2.0317 8.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 0.4181 10.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 -0.7178 5.7035 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2059 -1.6471 6.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -0.1213 4.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 0.6031 5.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 0.7658 6.1888 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 1.1508 4.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 0.2918 6.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 0.9668 2.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 0.2663 2.3735 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 -0.2758 3.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 -0.9852 2.8509 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 -1.6792 3.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 -2.8424 3.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2243 -3.6747 4.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7561 -3.4013 5.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7915 -1.9050 6.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 -1.4339 7.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0531 -1.0111 5.1584 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5575 -0.1537 5.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8529 1.6796 1.4972 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 1.0989 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 1.6017 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 0.8436 -1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4075 1.3071 -2.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 2.5240 -3.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0504 3.2797 -2.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3844 2.8186 -1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7748 3.0175 -4.6529 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4700 4.0894 -5.1444 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 2.3515 -5.1487 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8384 3.3703 7.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 1.7856 5.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 -1.0908 8.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 2.7271 9.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 0.6348 10.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4172 -0.9957 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 -3.2309 2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2787 -3.4151 4.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 -4.7308 4.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -3.8638 6.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 -3.7702 6.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 0.0090 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0193 1.4753 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 -0.1091 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 0.7165 -3.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7802 4.2303 -3.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 3.4089 -1.3310 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 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 15 27 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 19 1 0 0 0 0 18 43 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 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 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 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC02719228 $$$$ ZINC02719229 -OEChem-08230709443D 54 58 0 1 0 0 0 0 0999 V2000 0.1092 -1.2758 3.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.5842 2.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 0.7896 2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 1.4742 3.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.7833 4.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 -0.5954 4.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 1.4552 5.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 1.5401 1.2687 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5184 2.6026 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 1.3353 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9919 1.3185 2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 1.4412 3.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3239 1.1393 2.2035 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 1.5643 3.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8958 0.9868 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1706 1.0120 -0.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8413 1.1746 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 1.1781 -1.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 1.5294 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2356 2.2407 -2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 2.6694 -2.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 2.8366 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 1.5574 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 0.9588 0.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 1.0413 0.0165 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0106 0.0415 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6379 0.7513 0.8575 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8173 0.6342 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2688 0.4252 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7772 -0.8562 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1096 -1.0479 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9313 0.0416 -1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4218 1.3228 -1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0905 1.5146 -1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3567 -0.1637 -2.2674 N 0 3 0 0 0 0 0 0 0 0 0 0 -13.0807 0.7962 -2.4626 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8058 -1.2926 -2.3538 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0013 -2.3491 3.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8305 -1.1181 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 2.5470 3.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 -1.1362 5.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 1.5505 5.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 0.9445 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 2.5394 -2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 3.6184 -2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7982 1.9126 -2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 3.6134 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 3.0111 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4624 1.5558 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2305 -0.2067 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1342 -1.7074 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5078 -2.0489 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0636 2.1740 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6922 2.5157 -1.4320 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 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 15 27 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 19 1 0 0 0 0 18 43 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 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 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 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC02719229 $$$$ ZINC02719229 -OEChem-08230709443D 54 58 0 1 0 0 0 0 0999 V2000 0.1092 -1.2758 3.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.5842 2.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 0.7896 2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 1.4742 3.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.7833 4.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 -0.5954 4.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 1.4552 5.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 1.5401 1.2687 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5184 2.6026 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 1.3353 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9919 1.3185 2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 1.4412 3.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3239 1.1393 2.2035 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 1.5643 3.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8958 0.9868 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1706 1.0120 -0.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8413 1.1746 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 1.1781 -1.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 1.5294 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2356 2.2407 -2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 2.6694 -2.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 2.8366 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 1.5574 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 0.9588 0.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 1.0413 0.0165 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0106 0.0415 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6379 0.7513 0.8575 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8173 0.6342 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2688 0.4252 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7772 -0.8562 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1096 -1.0479 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9313 0.0416 -1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4218 1.3228 -1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0905 1.5146 -1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3567 -0.1637 -2.2674 N 0 3 0 0 0 0 0 0 0 0 0 0 -13.0807 0.7962 -2.4626 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8058 -1.2926 -2.3538 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0013 -2.3491 3.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8305 -1.1181 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 2.5470 3.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 -1.1362 5.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 1.5505 5.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 0.9445 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 2.5394 -2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 3.6184 -2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7982 1.9126 -2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 3.6134 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 3.0111 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4624 1.5558 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2305 -0.2067 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1342 -1.7074 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5078 -2.0489 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0636 2.1740 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6922 2.5157 -1.4320 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 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 15 27 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 19 1 0 0 0 0 18 43 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 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 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 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC02719229 $$$$ ZINC02719230 -OEChem-08230709443D 54 58 0 1 0 0 0 0 0999 V2000 -1.7167 0.8775 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 1.3471 -2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 2.5659 -3.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 3.3175 -2.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3602 2.8505 -1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 1.6316 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 1.1222 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 1.6975 1.4973 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 0.9777 2.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 1.1492 4.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 0.2891 6.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 0.6016 5.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3731 0.7628 6.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 -0.1064 4.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 -0.2544 3.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 0.2840 2.3739 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 -0.9534 2.8529 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 -1.6501 3.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4435 -2.8087 3.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -3.6445 4.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 -3.3814 5.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 -1.8861 6.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4086 -1.4182 7.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 -0.9897 5.1643 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5728 -0.1346 5.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -0.7008 5.7044 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2214 -1.6336 6.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7621 0.2639 6.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 1.5258 6.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 2.4138 7.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 2.0346 8.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 0.7659 9.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 -0.1164 8.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 2.9042 10.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7413 3.0658 -4.6526 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4334 4.1395 -5.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 2.4035 -5.1541 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9864 -0.0766 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1716 0.7597 -3.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 4.2696 -3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4298 3.4375 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 0.0323 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 1.4971 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 -0.9547 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 -3.1903 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3033 -3.3814 4.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 -4.6995 4.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3817 -3.8454 6.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 -3.7548 6.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6348 1.8188 5.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 3.4011 7.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 0.4684 10.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 -1.1042 8.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 2.8504 10.5043 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 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 26 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 44 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 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 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC02719230 $$$$ ZINC02719230 -OEChem-08230709443D 54 58 0 1 0 0 0 0 0999 V2000 -1.7167 0.8775 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 1.3471 -2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 2.5659 -3.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 3.3175 -2.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3602 2.8505 -1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 1.6316 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 1.1222 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 1.6975 1.4973 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 0.9777 2.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 1.1492 4.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 0.2891 6.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 0.6016 5.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3731 0.7628 6.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 -0.1064 4.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 -0.2544 3.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 0.2840 2.3739 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 -0.9534 2.8529 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 -1.6501 3.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4435 -2.8087 3.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -3.6445 4.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 -3.3814 5.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 -1.8861 6.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4086 -1.4182 7.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 -0.9897 5.1643 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5728 -0.1346 5.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -0.7008 5.7044 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2214 -1.6336 6.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7621 0.2639 6.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 1.5258 6.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 2.4138 7.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 2.0346 8.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 0.7659 9.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 -0.1164 8.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 2.9042 10.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7413 3.0658 -4.6526 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4334 4.1395 -5.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 2.4035 -5.1541 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9864 -0.0766 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1716 0.7597 -3.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 4.2696 -3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4298 3.4375 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 0.0323 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 1.4971 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 -0.9547 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 -3.1903 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3033 -3.3814 4.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 -4.6995 4.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3817 -3.8454 6.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 -3.7548 6.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6348 1.8188 5.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 3.4011 7.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 0.4684 10.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 -1.1042 8.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 2.8504 10.5043 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 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 26 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 44 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 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 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC02719230 $$$$ ZINC02719231 -OEChem-08230709443D 54 58 0 1 0 0 0 0 0999 V2000 -2.0391 -0.7710 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 -1.2449 1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0042 -1.4836 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3743 -1.2435 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 -0.7646 -1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -0.5258 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -0.0042 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 1.8056 0.0414 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 2.1353 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 3.4258 -0.0403 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8606 4.8572 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4636 3.6947 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 4.8490 -0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 2.6327 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 1.3410 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 1.1308 0.0491 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 0.2499 0.1331 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 0.4858 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8498 -0.3789 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3291 -0.2263 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6796 1.2650 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0989 1.9319 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8006 2.5925 1.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 1.7612 0.6198 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5131 1.7305 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8482 2.9347 0.0388 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1845 3.1160 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0999 4.1673 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 4.1861 2.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9749 5.3128 2.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5620 6.4300 2.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9169 6.4108 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6851 5.2796 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7893 7.5414 3.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3924 -1.9969 0.1219 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.9797 -2.2076 -0.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9474 -2.2085 1.1853 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5167 -0.5886 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 -1.4328 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8951 -1.4303 -2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 -0.5772 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.3601 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -0.3608 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3915 -0.6470 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3693 -1.2580 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8618 -0.6845 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6190 -0.7151 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6735 1.3731 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2471 1.7025 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 3.3177 2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6976 5.3254 4.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3737 7.2794 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 5.2641 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0561 8.1720 3.1404 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 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 26 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 44 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 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 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC02719231 $$$$ ZINC02719231 -OEChem-08230709443D 54 58 0 1 0 0 0 0 0999 V2000 -2.0391 -0.7710 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 -1.2449 1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0042 -1.4836 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3743 -1.2435 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 -0.7646 -1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -0.5258 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -0.0042 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 1.8056 0.0414 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 2.1353 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 3.4258 -0.0403 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8606 4.8572 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4636 3.6947 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 4.8490 -0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 2.6327 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 1.3410 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 1.1308 0.0491 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 0.2499 0.1331 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 0.4858 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8498 -0.3789 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3291 -0.2263 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6796 1.2650 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0989 1.9319 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8006 2.5925 1.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 1.7612 0.6198 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5131 1.7305 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8482 2.9347 0.0388 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1845 3.1160 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0999 4.1673 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 4.1861 2.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9749 5.3128 2.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5620 6.4300 2.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9169 6.4108 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6851 5.2796 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7893 7.5414 3.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3924 -1.9969 0.1219 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.9797 -2.2076 -0.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9474 -2.2085 1.1853 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5167 -0.5886 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 -1.4328 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8951 -1.4303 -2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 -0.5772 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.3601 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -0.3608 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3915 -0.6470 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3693 -1.2580 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8618 -0.6845 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6190 -0.7151 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6735 1.3731 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2471 1.7025 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 3.3177 2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6976 5.3254 4.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3737 7.2794 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 5.2641 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0561 8.1720 3.1404 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 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 26 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 44 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 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 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC02719231 $$$$ ZINC02719400 -OEChem-08230709443D 58 62 0 1 0 0 0 0 0999 V2000 -0.9835 -5.4534 -2.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 -4.7235 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 -3.8327 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 -2.9991 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -2.9978 1.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 -2.1712 0.5747 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9601 -2.1456 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 -0.7499 0.0501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7049 -0.7985 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0038 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.3976 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 2.0028 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 2.0677 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 1.3491 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 1.3843 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3574 0.0682 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 -0.6487 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 -2.0317 0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1158 -2.7577 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 -3.8703 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8497 2.2789 -0.0185 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0253 0.9027 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4318 1.4437 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0659 1.6939 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3546 2.1942 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0123 2.4359 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3800 2.1808 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0899 1.6845 1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 -0.0214 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 0.1703 2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 0.8427 3.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0727 1.3164 2.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3668 1.1179 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 0.4493 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9532 1.9734 3.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -5.7474 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 -6.0840 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8671 -6.0725 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 -4.7235 -3.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3342 -3.2466 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2457 -4.4525 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -2.4822 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0484 -4.1979 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 0.2873 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8610 0.2981 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5534 1.5015 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8484 2.3938 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0200 2.8242 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8938 2.3697 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 1.4853 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0595 -0.2026 2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 0.9963 4.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2958 1.4860 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 0.2946 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5991 1.3968 3.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 -5.2269 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 -6.3664 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3231 -6.3782 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 20 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 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 19 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 15 21 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 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 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 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 M END > ZINC02719400 $$$$ ZINC02719432 -OEChem-08230709443D 60 64 0 1 0 0 0 0 0999 V2000 -0.7979 2.0219 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 1.4875 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 2.0196 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 1.3245 1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7778 1.9675 2.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 -0.1794 1.3383 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2053 -0.4813 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 -0.7109 0.6043 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5212 -0.1947 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 -2.1894 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 -2.9425 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5441 -2.4112 0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 -4.2716 -0.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4376 -1.4292 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 -4.8569 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 -4.1489 0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0639 -2.8319 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -2.1381 0.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 -0.7419 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 -0.0132 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 -6.5935 -0.3600 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 -6.7857 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 -8.2344 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 -8.7107 -1.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 -10.0406 -1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 -10.8918 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 -10.4143 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7032 -9.0855 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 -12.3144 -1.1251 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2895 -13.0643 -0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3814 -12.7352 -2.2521 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6472 -0.4515 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 -0.9919 2.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8728 -0.7599 3.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8985 0.0217 2.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7994 0.5693 1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6698 0.3305 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8071 1.3381 1.2181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 1.9498 1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 1.6421 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8146 3.1113 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 1.6930 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8172 1.8239 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 3.0959 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 -2.6030 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 -0.5198 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7968 -6.4586 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 -6.1809 -1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 -8.0446 -2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -10.4135 -2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2885 -11.0792 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8716 -8.7124 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 -1.5998 3.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9495 -1.1865 4.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7768 0.2059 3.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5901 0.7561 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7151 2.2802 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1662 1.5695 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 3.0392 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 1.5698 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 20 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 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 19 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 15 21 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 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 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 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 53 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 35 36 2 0 0 0 0 35 55 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 56 1 0 0 0 0 38 57 1 0 0 0 0 39 58 1 0 0 0 0 39 59 1 0 0 0 0 39 60 1 0 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC02719432 $$$$ ZINC02735904 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 -6.6696 5.2704 -6.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9519 4.7777 -5.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4860 5.0174 -4.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8332 4.5673 -3.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6464 3.8721 -3.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 3.6323 -4.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7635 4.0879 -5.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 2.8900 -4.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 2.4393 -3.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 1.7483 -3.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 1.5186 -4.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 0.8267 -5.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 0.6352 -6.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 1.1193 -7.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 1.7958 -7.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 2.0134 -6.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 2.6728 -5.8658 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 -0.2996 -6.7193 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 1.2584 -2.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 0.5677 -2.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 1.5778 -1.1789 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 1.0925 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 1.5867 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 2.7936 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9863 3.2490 2.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 2.4931 3.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 1.2838 2.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 0.8305 1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 3.0715 4.9716 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 4.4845 4.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0831 2.4404 4.9979 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 2.4924 6.2743 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3620 4.5039 -7.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2234 6.1777 -6.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9426 5.4860 -7.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4164 5.5577 -4.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2552 4.7567 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1397 3.5175 -2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 3.9017 -6.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 2.6315 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 0.4473 -4.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 0.9548 -8.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 2.1647 -8.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 2.1291 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 0.0026 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 1.4640 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 3.3823 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 4.1940 3.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1391 0.6933 3.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 -0.1144 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 1.9432 6.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2619 2.7023 7.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 39 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 40 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 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 19 20 2 0 0 0 0 19 21 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 22 45 1 0 0 0 0 22 46 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 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > ZINC02735904 $$$$ ZINC02738773 -OEChem-08230709443D 49 52 0 0 0 0 0 0 0999 V2000 3.6718 2.1878 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 1.3790 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -0.0063 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 -0.7263 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -2.1230 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 -2.7542 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 -2.0258 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 -0.6666 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 0.0204 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 1.3519 0.3984 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 2.0194 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 3.4998 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3374 4.1329 1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 5.5106 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 6.2645 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 5.6406 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 4.2634 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 7.9978 0.6196 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 -0.7254 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1548 -0.9704 -1.1813 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 -1.1093 1.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6860 -1.7056 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 -2.5483 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1745 -3.1307 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1710 -2.8853 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 -2.0518 1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6891 -1.4612 1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7536 -3.6358 0.3760 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8959 -3.9373 -1.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6792 -2.8158 1.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7076 -5.0858 1.1746 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9213 2.3621 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5279 3.1438 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 1.6424 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0311 -2.6976 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1231 -3.8322 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 -2.5485 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 -0.1174 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2516 3.5459 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 6.0020 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4284 6.2331 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 3.7778 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0624 -0.9719 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1521 -2.7439 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3674 -3.7819 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7086 -1.8621 2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5004 -0.8098 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8971 -5.3635 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4912 -5.6573 1.1876 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 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 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 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 42 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 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 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > ZINC02738773 $$$$ ZINC02746384 -OEChem-08230709443D 56 59 0 1 0 0 0 0 0999 V2000 -6.1184 -2.0850 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2715 -1.2863 0.0514 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0681 -1.9345 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6777 -0.7534 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9116 0.3992 0.2493 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6755 -1.5577 -0.4643 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9953 -1.0930 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0391 -1.9626 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3402 -1.4993 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6052 -0.1740 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5686 0.6930 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2648 0.2374 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2671 0.4113 -0.4607 S 0 0 0 0 0 0 0 0 0 0 0 0 -15.0060 -0.4662 0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2042 1.8121 -0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8584 0.2099 -1.9944 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1016 0.0947 0.0520 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 -0.7932 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 -2.1173 0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 -2.8232 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2571 -2.1487 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 -0.7538 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 -0.1181 0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 0.0106 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 1.4041 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 2.1102 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 1.4375 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 0.0545 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -0.6619 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 -4.3058 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 -5.0375 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 -6.4169 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 -7.0731 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7743 -6.3520 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7427 -4.9723 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3218 -1.4369 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8229 -2.9167 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 -2.4705 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4786 -2.4586 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8332 -2.9990 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1519 -2.1738 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7788 1.7276 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4556 0.9153 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2949 -0.1728 -2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7681 0.4746 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 -2.6929 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 1.9304 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 3.1900 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2985 1.9941 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 -0.4655 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 -1.7416 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 -4.5261 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 -6.9850 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6235 -8.1527 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7221 -6.8695 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6648 -4.4103 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 17 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 39 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 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 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 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 33 54 1 0 0 0 0 34 35 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > ZINC02746384 $$$$ ZINC02746385 -OEChem-08230709443D 56 59 0 1 0 0 0 0 0999 V2000 2.2269 -4.6316 -1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -4.2361 -0.2581 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6204 -4.6576 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 -2.7341 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 -2.1143 -0.1440 O 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 1.2143 -0.6805 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 0.0314 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 1.4123 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 2.0860 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 1.3801 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -0.0009 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 3.8478 -0.0153 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 4.2425 1.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 4.2760 -0.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 4.3218 -1.2449 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0148 -4.8724 0.3288 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7093 -6.6044 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 -7.0249 -0.2051 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 -8.3259 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 -9.2487 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -8.7659 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6652 -7.4500 0.5765 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5479 -9.7052 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3358 -11.0811 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3424 -11.9504 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5563 -11.4584 1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7705 -10.0938 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7730 -9.2152 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 -8.7875 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 -10.1508 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5689 -10.5746 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 -9.6491 -1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 -8.2947 -1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 -7.8595 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 -5.7181 -1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2696 -4.2485 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 -4.2102 -2.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 -2.5783 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 -0.4942 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 1.9666 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 1.9092 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 -0.5517 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 5.1520 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 3.7693 -2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 -10.3103 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 -11.4663 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1807 -13.0168 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3398 -12.1424 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7201 -9.7152 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9414 -8.1499 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 -10.8743 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -11.6307 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4966 -9.9852 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0231 -7.5766 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -6.8019 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 17 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 39 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 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 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 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 33 54 1 0 0 0 0 34 35 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > ZINC02746385 $$$$ ZINC02750903 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 -0.0367 1.0839 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 1.7511 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 3.1132 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1245 3.8529 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 3.1776 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 1.7723 0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 3.9222 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2607 5.2815 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 5.9906 0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 5.3144 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 6.0553 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 7.3553 0.6239 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 8.0618 0.4578 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 9.4095 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 10.0124 0.6079 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8436 10.1547 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0451 9.4648 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2247 10.1629 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2210 11.5455 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0299 12.2416 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8399 11.5496 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0316 13.6403 0.1251 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9784 14.3161 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0706 13.7139 -0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 15.7895 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9704 16.4845 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9133 17.8591 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8308 18.5498 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 17.8674 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8376 16.4924 -0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 20.0251 0.0396 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8276 20.6358 -0.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6889 20.6285 0.5802 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0905 7.3482 0.9708 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 0.0040 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 1.1815 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2469 3.6188 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0581 1.2412 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 3.4085 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 5.8266 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 5.5199 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 7.5809 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0515 8.3849 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1534 9.6275 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1470 12.0863 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9132 12.0887 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7908 14.1240 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8184 15.9470 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7175 18.3976 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9539 18.4125 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0291 15.9609 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9735 7.7397 1.8473 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 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 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 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 2 0 0 0 0 8 40 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 41 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 42 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 43 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 45 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 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 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 34 52 1 0 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC02750903 $$$$ ZINC02752845 -OEChem-08230709443D 51 53 0 0 0 0 0 0 0999 V2000 9.8950 -2.8603 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6026 -2.0898 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4940 -2.6677 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3078 -1.9681 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2275 -0.6744 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3512 -0.0953 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5298 -0.8079 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 0.0813 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 -0.4237 -1.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8856 1.3302 -0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6597 2.0035 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 3.3829 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 4.0529 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 3.3563 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 1.9716 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 1.2953 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 1.2238 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 0.0171 0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 1.8787 0.4046 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3679 1.1692 0.5884 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 1.8000 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 1.0534 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9806 1.7316 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1562 1.0265 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1213 -0.3560 1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9079 -1.0297 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7303 -0.3329 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8713 -2.7525 1.3561 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.2786 -1.0469 1.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3471 1.6831 1.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3086 3.1004 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4941 -2.6642 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4470 -2.5472 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6787 -3.9266 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5576 -3.6686 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 -2.4205 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 0.9069 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3987 -0.3627 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 1.7621 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 3.9330 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 5.1246 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2922 3.8830 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 0.2236 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 2.8413 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 2.8718 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0065 2.8039 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7873 -0.8592 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5434 -1.1387 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3229 3.4983 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7158 3.5511 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8579 3.3328 -0.1382 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 37 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 11 1 0 0 0 0 10 39 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 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 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 17 1 0 0 0 0 16 43 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 44 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 45 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 46 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 47 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC02752845 $$$$ ZINC02755294 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 4.7642 -4.0525 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5738 -4.8431 -0.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 -4.1754 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 -2.7929 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 -2.1097 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 -2.8267 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 -4.2063 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 -4.8843 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 -6.2438 -0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 -5.0960 -0.0919 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -0.6357 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -0.0026 -0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 1.3982 -0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 2.0558 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 1.4347 -0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 3.5625 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 4.0524 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 5.5591 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6412 6.1800 0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8595 6.2167 0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8802 7.6081 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 8.3680 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 9.7555 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8879 10.4000 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9156 9.6620 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9175 8.2492 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9425 7.5131 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9247 8.1648 2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9262 9.5546 2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 10.3002 1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 -3.4124 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 -3.4347 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6353 -4.7075 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 -2.2423 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9859 -2.3014 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 -6.6265 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0642 -0.0828 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 1.8948 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 3.9217 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 3.9441 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1752 3.6932 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 3.6708 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6918 5.7232 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 7.8812 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 10.3306 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8802 11.4776 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9540 6.4355 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7144 7.5963 2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7168 10.0474 2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9606 11.3767 1.7808 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 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 35 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 36 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 13 14 1 0 0 0 0 13 38 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 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 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 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 46 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC02755294 $$$$ ZINC02762966 -OEChem-08230709443D 57 59 0 0 0 0 0 0 0999 V2000 -10.5402 -5.6231 3.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5921 -6.4481 3.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3009 -6.8333 1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1805 -7.7157 3.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3656 -5.6326 2.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5599 -5.1685 3.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4351 -4.4208 3.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1141 -4.1358 2.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9273 -4.5978 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0477 -5.3503 1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0080 -3.4005 1.8609 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7393 -3.1459 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 -2.3226 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2561 -2.9515 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 -2.2038 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 -0.8097 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4155 -0.1816 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 -0.9412 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 -0.0022 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 -0.5519 -0.0929 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 1.1549 2.1077 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 3.3143 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 4.0635 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4721 3.6195 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 2.4216 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 1.6646 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9480 4.5817 -0.0607 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9212 5.3911 1.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0138 3.6848 -0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8432 5.6118 -1.3532 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8334 -4.7200 3.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4273 -6.2129 4.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0352 -5.3487 4.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6256 -7.4210 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1881 -7.4230 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5942 -5.9302 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6755 -7.4413 4.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0676 -8.3055 4.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5051 -8.3034 3.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8104 -5.3903 4.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8059 -4.0588 4.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6820 -4.3735 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6782 -5.7146 0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5754 -2.6011 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6068 -4.0919 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 -4.0301 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 -2.6958 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 0.8965 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5231 -0.4566 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 1.7821 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 3.6638 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 4.9993 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 2.0776 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2251 0.7288 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0595 5.5949 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5656 6.2319 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 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 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 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 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 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 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 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 49 1 0 0 0 0 18 50 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 51 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 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 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 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > ZINC02762966 $$$$ ZINC02764234 -OEChem-08230709443D 51 53 0 0 0 0 0 0 0999 V2000 -4.7412 -3.3584 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7693 -3.6856 -0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 -2.8818 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 -3.1444 -1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5880 -2.3313 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 -1.2407 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4414 -0.9834 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -1.7978 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7322 -0.3666 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 -0.5949 -1.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 0.6847 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 1.4462 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 0.8366 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 1.5863 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 2.9563 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 3.5646 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9743 2.8110 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5959 3.7633 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5422 5.0733 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8218 3.1538 -0.3001 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9963 3.9174 -0.3115 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2723 3.4883 0.6529 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5749 2.1340 0.3474 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2344 4.5280 0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6978 3.5126 2.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6300 2.3377 3.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1840 2.3575 4.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7958 3.5521 4.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8582 4.7258 4.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3094 4.7067 2.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3883 6.1814 1.9862 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1050 0.8828 5.2651 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1293 -2.3571 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5587 -4.0782 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2770 -3.3904 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8004 -3.9876 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1755 -2.5358 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 -0.1444 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3155 -1.5968 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1377 0.9150 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2953 -0.2247 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3576 1.1129 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0831 4.6250 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 3.2814 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4476 5.6620 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 5.5451 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8609 2.2012 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0621 4.6975 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9291 1.4048 2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4437 3.5670 5.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5546 5.6580 4.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 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 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 39 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 40 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 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 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 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 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 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 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 49 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 M END > ZINC02764234 $$$$ ZINC02767555 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 -10.4638 0.9989 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8939 1.2503 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5980 2.0110 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6081 3.3942 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4246 4.0960 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2174 3.4083 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2139 2.0144 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4031 1.3232 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 4.1568 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 3.4376 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5432 4.1265 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 5.5884 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4491 6.3697 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 7.7301 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 8.3510 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 7.6204 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 6.2145 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9754 5.4725 0.4782 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0103 8.7863 0.0314 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 3.4121 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 4.0357 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2365 2.0695 0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 1.3857 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 1.9562 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 1.2757 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 0.0276 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 -0.5433 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 0.1319 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 -0.8371 -0.0877 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9442 0.1445 -0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 -1.7454 1.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9455 -1.7549 -1.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4011 0.4488 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6452 1.9528 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7511 0.4162 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7125 0.2965 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6065 1.8331 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5440 3.9260 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4337 5.1760 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2821 1.4765 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4012 0.2432 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7535 2.3577 0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4814 5.8989 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 9.4295 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8928 8.1173 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 1.5776 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 2.9308 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 1.7187 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -1.5181 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 -0.3143 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 -1.9539 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1143 -2.0935 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 20 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 43 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 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 28 2 0 0 0 0 23 24 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 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > ZINC02767555 $$$$ ZINC02788956 -OEChem-08230709443D 57 61 0 1 0 0 0 0 0999 V2000 -0.0362 -2.7077 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 -2.0427 -0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 -0.6828 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 2.0892 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 1.4180 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 0.0284 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 -0.6341 -0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5476 2.1185 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 3.5439 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 2.1117 0.0198 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1538 1.3945 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 2.9720 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6181 2.5914 2.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6322 3.6856 3.3237 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4492 4.7914 2.4789 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 4.3324 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 5.0189 0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 4.3548 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 3.0098 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6252 2.4159 -2.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 1.9446 -3.4973 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 5.0872 -2.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4032 6.1338 2.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 7.0238 2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 8.3477 2.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 8.7850 3.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 7.9000 4.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 6.5759 3.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 1.2020 3.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4532 0.2577 2.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 -1.0344 2.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 -1.3899 4.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 -0.4553 4.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 0.8384 4.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6055 -2.4167 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -3.7864 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 -2.4274 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -0.5560 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 3.1690 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9286 -0.8202 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4477 3.9781 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9013 3.8756 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 3.8654 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 6.0542 -2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 4.6377 -3.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 6.6820 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 9.0412 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 9.8198 3.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7672 8.2444 5.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 5.8852 4.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8610 0.5354 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 -1.7682 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 -2.4009 4.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 -0.7382 5.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 1.5676 4.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 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 41 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 42 1 0 0 0 0 10 11 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 14 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 25 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 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 3 0 0 0 0 24 46 1 0 0 0 0 24 47 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 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 M END > ZINC02788956 $$$$ ZINC02826293 -OEChem-08230709443D 53 57 0 0 0 0 0 0 0999 V2000 10.6314 7.8007 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9305 7.9615 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6630 8.6714 0.6591 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4463 10.0265 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1727 10.2316 0.5137 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5876 9.1143 0.2672 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4494 8.1259 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1059 6.4164 0.0949 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3342 6.5018 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8065 5.1139 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5545 4.1608 -0.4681 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 4.9318 -0.8143 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 3.6373 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7008 3.3522 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 2.0795 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 1.0802 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 -0.3489 -1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 -1.2199 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 -2.5365 -1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9697 -2.9891 -2.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 -2.1339 -2.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 -0.8038 -2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8077 0.2293 -2.1828 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2741 1.3608 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7756 2.6477 -1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4566 11.0568 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0529 12.3294 1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9973 13.2862 1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3510 12.9887 1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7562 11.7240 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8167 10.7613 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3050 13.9615 1.9789 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5744 7.2725 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9930 7.2309 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8262 8.7843 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5689 8.5313 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7357 6.9779 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 7.1214 -1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8108 6.9375 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 5.6984 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 4.1296 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 1.8577 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 -0.8666 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 -3.2158 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 -4.0215 -2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9433 -2.4981 -2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 2.8773 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0016 12.5624 1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6858 14.2694 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8084 11.4960 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1321 9.7793 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2496 13.7552 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0235 14.8441 2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 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 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 13 25 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 24 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 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC02826293 $$$$ ZINC02829884 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 -10.4004 -2.4585 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3630 -3.0249 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2265 -2.2908 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1249 -0.9755 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1714 -0.4122 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3056 -1.1541 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9075 -0.1820 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0289 1.1517 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9504 1.8683 -0.6483 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7374 1.3308 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5771 2.0743 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3402 1.4973 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 0.1757 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -0.5632 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 -0.0059 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 -0.7217 0.2468 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 2.2356 -0.8249 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 2.1676 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2592 1.2900 1.4781 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 2.7858 -0.3033 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1695 2.7068 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 3.4882 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5415 3.4057 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6386 4.1355 0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3722 1.7458 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3711 1.0222 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6219 1.5790 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8829 2.8564 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8945 3.5813 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6414 3.0331 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2881 -3.0368 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4429 -4.0435 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4176 -2.7338 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0965 0.6045 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1187 -0.7173 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6539 3.0927 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 -0.2605 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2351 -1.5795 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 2.7972 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 3.2830 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 3.1344 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 1.6637 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6154 3.0606 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0567 4.5312 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 3.8333 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 2.3627 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4340 4.1264 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1672 0.0265 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3975 1.0180 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8624 3.2894 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1042 4.5781 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8708 3.5997 0.3838 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 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 10 15 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 17 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 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 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 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 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > ZINC02829884 $$$$ ZINC02835510 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -6.6082 -1.8062 1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6258 -3.1165 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4889 -3.6841 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3242 -2.9448 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3009 -1.6209 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4537 -1.0581 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 -0.8240 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0588 -1.3186 -0.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0434 0.4517 0.7209 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 1.1705 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6297 0.4986 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 1.2098 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5367 2.5910 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 3.2678 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8593 2.5623 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 3.2266 0.6084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 3.3608 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 3.5540 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 2.6163 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5731 2.7852 -2.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1829 3.9020 -3.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 4.8501 -2.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9127 4.6708 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9504 5.9808 -3.4089 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 7.1056 -2.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 7.1732 -1.5505 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0562 8.2559 -3.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 8.1842 -4.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 9.2599 -5.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 10.4146 -4.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 10.4973 -3.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 9.4247 -2.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 9.5061 -1.5005 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6136 4.0725 -4.5512 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2128 -3.5000 -0.5911 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5007 -1.3700 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5327 -3.6980 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5097 -4.7069 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4417 -0.0376 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8624 0.8720 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 -0.5802 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 0.6854 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 4.3467 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3598 3.3797 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 4.3333 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 2.8051 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 1.7475 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 2.0487 -3.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 5.4040 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 5.9543 -4.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 7.2863 -5.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 9.2034 -6.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 11.2551 -5.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 11.4013 -3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 4.5602 -4.6242 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 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 39 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 40 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 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC02835510 $$$$ ZINC02843797 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 2.5915 14.1706 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 12.7985 -0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8110 12.2434 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 13.0026 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1945 12.4371 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2779 11.1137 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1315 10.3510 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 10.9101 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 10.1373 0.4704 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 8.7972 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8714 8.2543 0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5358 7.9734 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 6.2229 0.1872 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 5.5142 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7218 6.2960 0.4412 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9369 5.7611 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0907 4.4451 0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0283 3.6629 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1871 4.1973 0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 2.2950 0.1207 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 1.4648 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 1.8928 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 1.0679 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -0.1824 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0252 -0.6115 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 0.2082 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0407 6.5731 0.6815 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 7.9631 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7573 8.5311 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 9.9041 1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 10.7135 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7221 10.1515 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8744 8.7790 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 14.7825 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1809 14.2885 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 14.4876 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9029 14.0366 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0926 13.0306 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2408 10.6764 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1992 9.3188 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 10.5668 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 8.2827 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 8.1224 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0784 1.9104 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0804 2.8692 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0482 1.3998 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 -0.8254 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -1.5886 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 -0.1277 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9204 6.1790 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 7.8996 1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 10.3462 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 11.7871 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4873 10.7864 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7583 8.3407 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 41 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 42 1 0 0 0 0 12 43 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 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 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 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC02843797 $$$$ ZINC02847195 -OEChem-08230709443D 57 61 0 1 0 0 0 0 0999 V2000 -5.3059 4.7524 1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 3.4744 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9708 2.9257 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2662 1.6669 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8654 0.4275 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3540 -0.4602 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0208 0.2355 -1.1633 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9829 1.5828 -0.7706 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4110 2.3472 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1122 -1.7976 -0.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6253 -2.2961 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1225 -1.5487 1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0415 -0.0440 1.8659 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4364 0.3801 2.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6075 0.3818 1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9022 -0.0291 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 0.3594 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 1.1630 1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6828 1.5695 2.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9993 1.1828 2.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 2.4372 3.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 4.1798 3.0890 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4178 4.9434 4.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 4.3018 5.3961 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 5.2118 6.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 5.1051 7.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 6.2457 8.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 7.4970 7.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1486 7.6166 6.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5782 6.4801 5.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 6.2709 4.6067 O 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 -5.6442 -2.2153 3.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2648 -2.7442 4.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6424 -3.6587 1.0814 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0758 5.4956 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2949 4.5288 2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 5.1433 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8359 2.7312 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6168 3.6980 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7407 3.6689 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9598 2.7021 2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3797 -0.6546 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0373 0.0383 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 1.5027 3.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 2.2313 4.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 2.2213 3.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 4.1323 7.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 6.1645 8.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 8.3845 8.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 8.5948 6.0105 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 -6.3004 -4.0528 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9965 -4.2276 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 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 8 9 1 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 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 23 31 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 35 3 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 M END > ZINC02847195 $$$$ ZINC02847195 -OEChem-08230709443D 57 61 0 1 0 0 0 0 0999 V2000 -5.3075 4.7529 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6072 3.4750 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9717 2.9256 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2669 1.6668 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8661 0.4274 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3552 -0.4604 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0215 0.2354 -1.1629 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9840 1.5826 -0.7699 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4804 -0.1267 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1141 -1.7979 -0.2357 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6275 -2.2963 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1243 -1.5488 1.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0425 -0.0442 1.8665 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4372 0.3805 2.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6083 0.3808 1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 -0.0309 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5884 0.3568 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9752 1.1604 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6829 1.5677 2.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 1.1818 2.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0181 2.4354 3.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 4.1780 3.0883 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 4.9416 4.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 4.3000 5.3954 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 5.2100 6.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4831 5.1032 7.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 6.2438 8.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5906 7.4951 7.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 7.6147 6.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 6.4783 5.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 6.2691 4.6053 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 1.5433 1.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 1.0816 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6465 -2.2153 3.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2674 -2.7440 4.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6454 -3.6588 1.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0778 5.4958 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2960 4.5291 2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3354 5.1443 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8368 2.7321 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6187 3.6988 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7421 3.6684 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9602 2.7017 2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 -0.6564 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 0.0351 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5525 1.5023 3.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 2.2301 4.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 2.2189 3.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7289 4.1305 7.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 6.1626 8.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 8.3826 8.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3852 8.5929 6.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.0083 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 1.4584 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 1.4427 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3036 -4.0528 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9998 -4.2277 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 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 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 23 31 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 35 3 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 M END > ZINC02847195 $$$$ ZINC02847196 -OEChem-08230709443D 57 61 0 1 0 0 0 0 0999 V2000 -5.8251 7.0873 3.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7510 7.8252 2.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2343 6.9167 1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 7.6436 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8718 7.7169 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 8.4896 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1326 8.8589 -1.1644 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3706 8.3394 -0.7544 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2439 8.4622 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1028 8.7470 -0.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 8.4759 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 7.7394 1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 7.1215 1.8569 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6472 7.3395 2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 5.6299 1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 5.1173 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 3.7506 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 2.8918 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 3.4085 2.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 4.7764 2.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 2.4786 3.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 2.1225 4.7558 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 1.0474 5.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9064 0.6928 5.6191 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2802 -0.1441 6.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4647 -0.8166 6.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5321 -1.6071 8.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 -1.7380 8.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2532 -1.0779 8.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1682 -0.2790 7.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 0.4754 6.9295 O 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 1.0630 7.5359 3.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 7.3745 3.9827 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0245 8.9835 1.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6499 6.8177 2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3975 6.1838 3.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1932 7.7345 3.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 8.0948 2.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1787 8.7286 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0590 6.6471 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8066 6.0133 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 5.7862 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 3.3508 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0272 5.1791 3.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 2.9498 3.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 1.5492 3.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3250 -0.7181 6.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4481 -2.1280 8.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 -2.3608 9.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 -1.1846 9.2512 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 2.4185 9.5170 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 8.8086 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 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 8 9 1 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 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 23 31 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 35 3 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 M END > ZINC02847196 $$$$ ZINC02847196 -OEChem-08230709443D 57 61 0 1 0 0 0 0 0999 V2000 -5.8246 7.0883 3.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7504 7.8260 2.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2345 6.9176 1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1765 7.6442 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 7.7176 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2325 8.4908 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 8.8595 -1.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 8.3404 -0.7537 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9707 9.4159 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 8.7490 -0.2644 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 8.4782 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 7.7413 1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 7.1226 1.8576 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6479 7.3402 2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 5.6311 1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 5.1190 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2510 3.7523 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 2.8931 1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 3.4093 2.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 4.7772 2.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9979 2.4790 3.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 2.1235 4.7561 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 1.0478 5.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 0.6924 5.6185 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2778 -0.1448 6.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4620 -0.8180 6.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5294 -1.6087 8.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4282 -1.7390 8.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 -1.0782 8.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 -0.2791 7.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 0.4759 6.9295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 1.5481 1.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 1.0877 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 7.5382 3.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7031 7.3770 3.9844 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 8.9865 1.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6497 6.8192 2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3972 6.1845 3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1921 7.7355 3.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9254 8.0951 2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1779 8.7297 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0595 6.6485 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8070 6.0139 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 5.7882 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 3.3529 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 5.1795 3.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8603 2.9496 3.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3075 1.5495 3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3222 -0.7200 6.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4451 -2.1302 8.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 -2.3619 9.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3973 -1.1844 9.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 -0.0022 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 1.4656 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 1.4486 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4174 9.5203 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 8.8119 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 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 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 23 31 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 35 3 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 M END > ZINC02847196 $$$$ ZINC02847351 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -2.7204 13.2408 -6.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 13.8594 -6.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 13.5887 -4.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 14.1566 -4.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2216 13.8458 -2.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 13.0283 -2.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0991 12.5108 -2.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2652 12.7805 -4.0679 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 11.6823 -2.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0353 11.1491 -2.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 14.3848 -1.9254 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 14.0130 -0.3196 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 14.2073 0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 14.6884 0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 12.2883 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 11.8445 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9103 10.4935 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 9.5799 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5544 10.0287 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 11.3815 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 8.2119 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 7.3836 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3415 6.0684 0.8911 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 5.4303 1.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 6.1518 2.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0494 7.8137 1.8411 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 3.9520 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4221 3.2888 2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3858 1.9129 2.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 1.1924 1.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 1.8451 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4544 3.2207 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4997 1.0670 0.4332 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5278 -0.1469 0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3068 1.6406 -0.2762 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.6228 12.1572 -6.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6423 13.5529 -6.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 13.5406 -7.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 14.8200 -4.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6616 10.5035 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6368 11.9662 -3.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6167 10.5710 -3.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 14.9799 -2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 12.5554 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 10.1476 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 9.3207 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 11.7315 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9097 7.8420 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 5.8118 3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 3.8505 3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1013 1.3976 3.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5965 0.1160 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1698 3.7292 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 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 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 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 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 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 27 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M CHG 2 33 1 35 -1 M END > ZINC02847351 $$$$ ZINC02858424 -OEChem-08230709443D 54 58 0 0 0 0 0 0 0999 V2000 1.5470 0.7701 -2.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2698 1.6380 -1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 2.0827 -1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 2.8753 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 3.2260 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 2.7846 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 1.9931 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 1.4306 0.0310 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 2.0235 1.2638 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 0.0237 -0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9751 2.0706 -1.1314 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 3.4480 -1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 4.3164 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 5.7039 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 6.2204 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 5.3412 -1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 3.9422 -1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5128 3.0689 -1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7226 3.5744 -2.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9435 4.9497 -2.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9557 5.8267 -1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8496 7.5644 -1.2847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 6.6237 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7871 7.1281 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 6.7656 1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 7.2649 3.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 8.1288 3.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 8.4984 2.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8521 8.0028 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 8.3644 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 7.8729 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6222 7.0062 -1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 6.5322 -2.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4693 3.3066 -1.1067 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 1.4005 -3.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 0.1154 -2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 0.1668 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0327 1.8083 -2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 3.8440 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 3.0577 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 1.4891 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 3.9317 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3566 2.0005 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5227 2.8994 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9119 5.3252 -2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1403 6.8903 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 7.9719 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 6.0970 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 6.9874 3.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 8.5112 4.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7621 9.1695 2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5943 9.0341 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 8.1588 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 7.0858 -3.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 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 41 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 42 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 32 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC02858424 $$$$ ZINC02867696 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 -0.8850 -6.4151 5.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 -6.3303 4.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 -6.0348 3.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 -6.9039 2.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 -6.4091 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3505 -5.0500 1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 -4.4535 2.6753 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1633 -4.2810 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -2.8761 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 -2.1434 -1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1332 -2.8909 -2.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6385 -2.2380 -3.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 -2.9719 -4.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -4.3641 -4.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 -5.0308 -3.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1261 -4.3072 -2.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -4.9342 -1.0429 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5851 -0.6645 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 -0.0447 -1.9275 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 -0.0041 -0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0249 1.4607 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 1.9466 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1038 2.1641 1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7595 2.6056 2.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 2.8384 3.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 2.6259 3.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 2.1803 2.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8841 3.4054 4.9506 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2409 3.0042 4.8190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 3.0249 6.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8734 5.0607 4.9043 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 -5.4658 5.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 -6.6288 6.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1897 -7.2111 5.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 -5.5343 5.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5251 -7.2796 4.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 -7.9696 2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 -7.0781 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2658 -2.3727 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 -1.1590 -3.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 -2.4674 -5.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -4.9236 -5.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 -6.1106 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 -0.4988 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 1.8379 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8219 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 1.9858 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 2.7713 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 2.8078 4.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 2.0143 2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 5.5224 4.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2887 5.5685 5.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 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 37 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 17 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 18 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 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 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 2 0 0 0 0 18 20 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 21 45 1 0 0 0 0 21 46 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 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 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 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > ZINC02867696 $$$$ ZINC02868190 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -2.1857 -0.2398 -3.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 1.0466 -4.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 1.8949 -3.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 3.0962 -4.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 4.0001 -3.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5187 5.1409 -4.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2597 5.4182 -5.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 4.5595 -6.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 3.3709 -5.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4109 2.5131 -5.8489 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 1.3951 -5.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 0.4827 -5.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8367 0.2005 -7.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8305 -0.6523 -7.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7055 -1.2201 -6.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5870 -0.9401 -5.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5931 -0.0913 -4.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6896 -1.6564 -4.0647 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 1.5615 -2.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9346 0.9232 -2.5239 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 1.9655 -1.1872 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 1.6353 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 2.2073 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 1.8677 2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1909 0.6971 3.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 0.3834 4.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 1.2447 4.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 2.4178 4.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 2.7294 2.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 0.8470 6.1222 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 -0.5653 6.2686 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1245 1.5507 5.9949 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 1.4906 7.4331 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 -0.0453 -2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 -0.9572 -4.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 -0.6472 -2.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 3.7963 -3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 5.8392 -4.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 6.3290 -6.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8278 4.7889 -7.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 0.6462 -7.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9280 -0.8736 -8.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4842 -1.8839 -6.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 0.1273 -3.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 2.4749 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 0.5522 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 2.0651 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 3.2904 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 1.7775 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5876 0.0260 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7564 -0.5332 4.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 3.0907 4.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 3.6459 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 1.9787 7.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 1.3796 8.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 44 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 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC02868190 $$$$ ZINC02876536 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -6.1983 -1.2371 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2941 -2.5038 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2123 -3.0655 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0247 -2.3641 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9225 -1.0845 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0198 -0.5278 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 -0.3281 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7039 -0.8177 -0.9538 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 0.9050 0.1535 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3341 1.5750 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 0.8547 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0627 1.5184 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0987 2.8997 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 3.6241 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 2.9665 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 3.6776 0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 3.6175 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 3.9111 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 2.9950 -1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 3.2562 -3.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5802 4.4455 -3.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 5.3705 -3.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 5.0981 -1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4414 6.5375 -3.7633 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 4.7151 -5.2078 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1552 4.2935 -5.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8674 3.6052 -4.9598 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 4.6674 -7.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7824 5.4532 -7.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2061 5.8032 -9.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4348 5.3693 -9.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2490 4.5870 -8.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8401 4.2319 -7.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6358 3.4665 -6.7217 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 -2.9137 -1.4653 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0482 -0.8051 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2189 -3.0558 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2941 -4.0540 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9464 0.4581 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 1.3284 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 -0.2242 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9841 0.9567 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 4.7029 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 3.9171 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 4.5527 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 2.9891 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 2.0712 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5521 2.5370 -3.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 5.8134 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 7.2606 -3.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 5.2053 -5.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 5.7891 -7.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5757 6.4142 -9.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 5.6432 -10.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2061 4.2521 -9.1448 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 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 39 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 40 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 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 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 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 M END > ZINC02876536 $$$$ ZINC02893312 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 1.2420 1.9877 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 3.3665 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 4.0269 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 3.2964 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 1.9185 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 1.2642 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6527 0.9917 -0.0082 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 1.8629 -0.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 -0.2519 -0.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 0.6341 1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6153 -0.5265 2.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 -0.8090 3.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7349 0.0622 4.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2032 1.2264 3.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8699 1.5096 2.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2175 2.3407 4.6100 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2315 1.6674 6.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2664 0.8297 6.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2738 0.2973 7.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2531 0.6086 8.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2217 1.4510 8.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2106 1.9787 7.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2642 0.0738 10.0908 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 5.7861 0.1960 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 6.2986 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 5.3522 -2.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 5.7543 -3.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 7.1042 -4.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 8.0501 -3.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 7.6488 -1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 7.5113 -5.4685 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 1.4738 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 3.9310 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 3.8063 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 0.1860 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 -1.2119 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5765 -1.7142 4.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9916 -0.1609 5.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2324 2.4134 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0627 0.5914 5.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0757 -0.3580 8.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4280 1.6930 9.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 2.6331 6.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5515 0.2914 10.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9845 -0.5146 10.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 4.3021 -2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 5.0189 -4.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 9.0998 -3.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 8.3844 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 8.4541 -5.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2617 6.8507 -6.1786 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 32 1 0 0 0 0 2 3 2 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 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 36 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 38 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 39 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 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 23 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 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 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 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC02893312 $$$$ ZINC02895946 -OEChem-08230709443D 61 64 0 0 0 0 0 0 0999 V2000 0.1910 4.2539 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1425 3.5403 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 3.8343 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0856 2.0547 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 1.5569 -1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 0.1955 -1.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 -0.6725 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 -0.1705 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8096 1.1918 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9306 -2.0123 -0.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 -2.6283 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1347 -2.0043 -1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -4.0586 -1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 -4.7796 -1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9082 -6.1088 -1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 -6.7437 -2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 -6.0303 -2.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3026 -4.6995 -1.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 -8.0928 -2.5404 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 4.0335 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 3.1291 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 3.5789 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 4.9388 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1057 5.8440 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 5.3894 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3977 5.3836 -0.8087 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0319 5.9289 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5017 5.9281 1.3417 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3683 6.5262 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9824 6.5229 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2234 7.0846 -1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8772 7.6475 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2712 7.6474 1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0279 7.0925 1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1376 8.2114 -0.4032 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8259 3.8972 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2322 5.3284 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 4.0445 -1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 3.3259 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 4.9088 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 3.4775 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 2.2327 -2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -0.1928 -2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 -0.8441 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 1.5831 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 -4.2889 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 -6.6651 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2343 -6.5258 -2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 -4.1466 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 -8.5361 -2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 -8.5909 -2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 2.0703 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6522 2.8723 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 6.9032 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0202 6.0936 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4777 6.0824 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6962 7.0864 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7812 8.0845 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5583 7.0930 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5939 8.6041 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5608 8.2121 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 20 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 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 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 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 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 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 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 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 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > ZINC02895946 $$$$ ZINC02948784 -OEChem-08230709443D 60 63 0 0 0 0 0 0 0999 V2000 -12.7227 11.2563 1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6421 10.6244 0.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4472 9.2786 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3356 8.5819 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1427 7.2131 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0494 6.5378 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1598 7.2268 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3589 8.5981 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4674 9.2774 -2.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3665 8.5137 -3.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8328 5.0465 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3321 4.7491 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1216 3.2994 0.1168 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8413 2.7889 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6171 1.3890 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6709 0.4692 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3969 -0.8673 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0835 -1.3274 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0343 -0.4567 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2800 0.9231 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2832 1.8206 0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5483 3.1135 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7894 3.5937 0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2029 4.2513 0.0750 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 3.0931 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 3.8636 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 5.0764 0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 3.1460 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2151 1.7461 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 1.1820 1.7849 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 3.1797 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 3.8599 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 3.8696 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.1183 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8790 12.3269 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5561 10.8344 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7946 11.0897 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4037 9.1077 2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0603 6.6707 2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0913 6.6962 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4698 9.1755 -4.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3957 8.0195 -3.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1571 7.7637 -3.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2976 4.6179 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2807 4.6083 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8674 5.1777 1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8843 5.1873 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8832 2.6987 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6941 0.8145 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2103 -1.5778 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8924 -2.3904 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0202 -0.8280 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 2.5219 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8531 2.4610 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1423 1.1922 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 4.9398 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6725 4.0739 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 0.9303 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 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 41 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 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 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC02948784 $$$$ ZINC02949056 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 7.9280 -1.2664 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 -1.7674 0.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3166 -2.9620 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0465 -3.5058 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7581 -4.7264 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7438 -5.4040 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0117 -4.8560 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2989 -3.6366 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -5.5164 -1.6937 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2601 -4.8961 -1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 -5.2754 -0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 -4.4509 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0757 -4.9749 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -6.3364 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 -6.7860 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 -5.9085 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 -4.5761 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 -4.0804 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2069 -2.7787 -0.0548 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 -2.3438 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -3.1505 -0.2766 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 -0.6245 -0.5656 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 -0.0375 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 1.4519 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 2.0570 -0.8958 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3432 2.1697 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 1.4715 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7314 2.1480 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7656 3.5209 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5854 4.2228 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 3.5538 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6236 5.5669 -1.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 4.1814 -0.5391 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0187 -0.3088 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -1.9757 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1420 -1.1327 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 -2.9801 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 -6.3557 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2880 -3.2122 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1659 -3.9233 -2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6612 -4.7659 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9336 -5.5262 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 -6.2360 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 -7.0267 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 -7.8370 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 -6.2890 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 -3.9067 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -0.2452 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 -0.5349 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5101 0.4034 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 1.6092 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 4.0962 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7344 5.8212 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3946 4.2383 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 37 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 38 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 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 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC02949056 $$$$ ZINC02954543 -OEChem-08230709443D 57 61 0 0 0 0 0 0 0999 V2000 -3.0585 9.8775 2.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 9.6378 1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5784 10.4992 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 10.2791 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 9.1973 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 8.3361 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 8.5534 1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 6.9572 1.0545 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 6.2197 2.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 7.4667 1.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0704 5.9887 -0.2876 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 5.3092 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 5.8416 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 5.1731 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4825 3.9533 -1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 3.3876 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 4.0708 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 3.5030 -1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 2.3074 -2.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 1.6354 -2.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1772 2.1582 -2.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 3.3110 -1.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 5.7730 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3858 5.4936 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7428 4.6564 1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3232 4.4128 3.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5469 4.9880 3.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1966 5.8093 2.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6275 6.0831 1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2723 6.9272 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7038 7.1792 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4788 6.6120 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 6.8828 -2.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 8.9570 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9208 9.3573 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 9.5022 3.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 10.9464 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2241 11.3440 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2591 10.9518 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 7.8779 2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 5.8933 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 6.7892 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 4.0122 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 1.8739 -2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 0.6886 -3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0832 1.6289 -2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9452 2.7037 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 4.2039 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8279 3.7644 3.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9867 4.7791 4.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 6.2480 2.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2212 7.3764 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2093 7.8287 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 6.2646 -2.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 8.2470 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 9.8982 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 8.5520 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 8 1 0 0 0 0 7 40 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 41 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 42 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 32 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > ZINC02954543 $$$$ ZINC02954565 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 -7.4641 0.6999 -1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0317 1.0464 -2.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7232 0.4128 -3.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0559 0.5070 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 2.5430 -2.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1155 3.3349 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9815 4.7077 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6166 5.2886 -2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3913 4.4971 -3.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 3.1239 -3.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4457 7.0385 -2.5659 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1483 7.5892 -1.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7464 7.3878 -3.9101 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 7.3906 -2.3322 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2265 7.0660 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8562 7.3668 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2514 7.0495 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 6.4237 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 6.1222 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9878 6.4446 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 5.4580 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 4.0459 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 3.2434 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 1.8870 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2692 1.2826 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 2.0304 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 3.4332 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 4.2350 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 5.5912 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 6.2136 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 7.5698 0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4258 6.1070 2.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1593 1.0842 -2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5698 -0.3826 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6839 1.1513 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7027 0.6596 -3.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8289 -0.6697 -3.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4183 0.7971 -4.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2757 0.9584 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1616 -0.5755 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0354 0.7538 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4003 2.8811 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1616 5.3265 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1104 4.9512 -4.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3410 2.5052 -4.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 7.8219 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8217 7.8508 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7454 7.2861 2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 6.2103 -2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 3.6988 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 1.2714 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 0.2050 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 1.5483 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 3.7732 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 6.1961 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 7.9680 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 6.8048 2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 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 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 45 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 46 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 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 49 1 0 0 0 0 21 30 2 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 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > ZINC02954565 $$$$ ZINC02954881 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 -5.9589 -1.0537 -3.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7624 0.4350 -3.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0163 1.1916 -2.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8849 2.5412 -2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1163 3.3372 -1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9817 4.7088 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6166 5.2886 -2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3909 4.4980 -3.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5187 3.1254 -3.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4457 7.0385 -2.5659 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1482 7.5892 -1.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7464 7.3878 -3.9101 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 7.3906 -2.3323 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2264 7.0656 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8558 7.3662 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2509 7.0485 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0156 6.4226 1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 6.1214 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 6.4441 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 5.4570 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 4.0449 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 3.2425 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 1.8862 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 1.2816 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 2.0293 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 3.4321 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 4.2338 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 5.5901 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 6.2125 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 7.5687 0.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 6.1055 2.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9834 -1.2270 -2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7652 -1.6308 -3.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2680 -1.3639 -2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4533 0.7452 -4.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7379 0.6084 -3.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4018 2.8848 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1613 5.3289 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1105 4.9536 -4.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3380 2.5079 -4.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 7.8221 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8213 7.8503 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7447 7.2849 2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4992 6.2100 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 3.6980 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8733 1.2706 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3407 0.2040 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 1.5471 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 3.7719 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 6.1949 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 7.9672 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 6.8032 2.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 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 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 44 1 0 0 0 0 20 29 2 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 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 27 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > ZINC02954881 $$$$ ZINC03013867 -OEChem-08230709443D 52 56 0 1 0 0 0 0 0999 V2000 2.8785 -3.3033 4.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7023 -2.8299 4.6718 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 -3.2162 4.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 -2.7913 4.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8891 -3.1808 4.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9302 -4.0034 3.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 -4.4330 2.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 -4.0344 3.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2316 -4.4240 2.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5762 -4.4280 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9003 -4.9001 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3349 -5.1681 2.3168 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3104 -4.8808 3.2361 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3622 -4.9912 4.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5304 -5.0205 -0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 -4.9368 -1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4986 -4.4906 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 -4.0221 0.0162 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7837 -4.4863 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6236 -2.5225 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7487 -1.7204 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6187 -0.3444 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3639 0.2330 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 -0.5695 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3667 -1.9504 0.0081 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 0.7258 -0.0129 -1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 -0.5572 -2.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 0.6272 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 0.7295 -2.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1136 1.3912 -1.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 1.9055 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 1.4859 0.1282 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8089 -4.4612 -2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2618 -4.4378 -3.4674 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3333 -5.3333 -2.3809 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 -4.3931 4.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8809 -2.9555 2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 -2.9223 4.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6419 -2.1547 5.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8077 -2.8494 4.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 -5.0731 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 -4.3626 2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7306 -2.1697 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4990 0.2798 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 1.3081 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 -2.5772 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7151 0.3066 -3.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8483 1.5018 -2.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 2.4479 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8168 -5.2871 -3.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2466 -5.6596 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 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 42 1 0 0 0 0 8 43 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 18 1 0 0 0 0 10 11 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 13 14 1 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 34 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 33 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 34 35 3 0 0 0 0 36 51 1 0 0 0 0 36 52 1 0 0 0 0 M END > ZINC03013867 $$$$ ZINC03013867 -OEChem-08230709443D 52 56 0 1 0 0 0 0 0999 V2000 2.8788 -3.3041 4.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 -2.8309 4.6717 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 -3.2171 4.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 -2.7924 4.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 -3.1817 4.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -4.0040 3.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7405 -4.4334 2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 -4.0349 3.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2314 -4.4244 2.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5762 -4.4281 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9002 -4.9003 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3348 -5.1685 2.3168 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3102 -4.8815 3.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2432 -5.5192 2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5303 -5.0208 -0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7719 -4.9372 -1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4985 -4.4909 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 -4.0223 0.0162 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7836 -4.4864 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6236 -2.5227 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7487 -1.7206 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 -0.3446 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 0.2328 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 -0.5696 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3667 -1.9505 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.0041 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 -0.0130 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 -0.5574 -2.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 0.6272 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 0.7294 -2.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 1.3912 -1.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3447 1.9056 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9102 1.4860 0.1279 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8087 -4.4616 -2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 -4.4382 -3.4674 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3331 -5.3338 -2.3809 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 -4.3939 4.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8811 -2.9559 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7616 -2.9232 4.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 -2.1561 5.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8073 -2.8505 4.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -5.0732 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 -4.3629 2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7306 -2.1700 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4991 0.2795 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2633 1.3079 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 -2.5773 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7151 0.3065 -3.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8482 1.5018 -2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 2.4481 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8166 -5.2876 -3.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2464 -5.6601 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 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 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 18 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 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 34 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 33 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 34 35 3 0 0 0 0 36 51 1 0 0 0 0 36 52 1 0 0 0 0 M END > ZINC03013867 $$$$ ZINC03013869 -OEChem-08230709443D 52 56 0 1 0 0 0 0 0999 V2000 -1.1513 -4.6631 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 -4.0512 -0.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1862 -2.6939 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7287 -2.0363 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7289 -0.6592 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 0.0737 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 -0.5908 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1038 -1.9680 -1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 1.5517 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2837 2.3488 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 3.6870 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4538 3.6949 -0.1118 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9002 2.3677 -0.2083 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 2.0717 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 4.7277 0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 4.4668 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 3.2288 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7399 1.9750 0.0707 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9926 1.2590 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 1.3698 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7514 2.0939 2.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 1.5437 3.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 0.2643 3.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7824 -0.4663 2.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5282 0.0904 1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.7249 2.8531 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5552 -1.8683 3.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2455 -0.8862 3.4859 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1008 -3.2058 3.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3642 -3.5689 3.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6162 -4.9106 4.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6361 -5.8040 3.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3169 -4.7942 3.3134 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 3.0999 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0904 2.9976 -0.4716 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8706 5.5341 -0.2377 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 -4.3874 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 -4.3221 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 -5.7466 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4407 -2.6043 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4411 -0.1484 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8304 -0.0270 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 -2.4829 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 3.0924 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8055 2.1129 4.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7178 -0.1669 4.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 -0.4762 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1164 -2.8279 4.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5819 -5.2528 4.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6723 -6.8821 3.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5202 6.4385 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 5.3840 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 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 42 1 0 0 0 0 8 43 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 18 1 0 0 0 0 10 11 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 13 14 1 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 34 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 33 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 34 35 3 0 0 0 0 36 51 1 0 0 0 0 36 52 1 0 0 0 0 M END > ZINC03013869 $$$$ ZINC03013869 -OEChem-08230709443D 52 56 0 1 0 0 0 0 0999 V2000 -1.1673 -4.6570 -1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1869 -4.0489 -0.4634 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 -2.6919 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 -2.0379 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7379 -0.6611 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 0.0750 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 -0.5859 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1181 -1.9628 -1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1962 1.5527 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2831 2.3485 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 3.6865 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 3.6959 -0.1308 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 2.3693 -0.2402 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0317 4.5106 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 4.7269 0.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 4.4670 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5589 3.2292 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 1.9746 0.0793 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9941 1.2616 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 1.3645 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7437 2.0842 2.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9979 1.5295 3.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5102 0.2498 3.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7747 -0.4764 2.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5238 0.0848 1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 -1.7353 2.8522 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5463 -1.8800 3.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2359 -0.8985 3.4936 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0916 -3.2183 3.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3538 -3.5827 3.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6057 -4.9249 4.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6267 -5.8174 3.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3086 -4.8060 3.3040 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 3.1014 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 2.9999 -0.4499 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8699 5.5351 -0.2128 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1641 -4.3833 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 -4.3111 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0552 -5.7407 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -2.6084 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 -0.1531 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -0.0196 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8374 -2.4749 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3388 3.0829 2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7918 2.0953 4.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 -0.1849 4.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7292 -0.4784 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1052 -2.8424 4.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5706 -5.2682 4.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6629 -6.8957 3.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5192 6.4393 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8193 5.3857 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 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 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 18 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 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 34 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 33 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 34 35 3 0 0 0 0 36 51 1 0 0 0 0 36 52 1 0 0 0 0 M END > ZINC03013869 $$$$ ZINC03013896 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 -7.1808 5.8361 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4084 4.3246 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1497 3.6581 0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1745 2.3006 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3836 1.6248 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4069 0.2446 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2256 -0.4648 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0157 0.2025 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9854 1.5865 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 2.2449 0.2451 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 2.6812 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1002 2.5608 2.4241 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 3.2996 1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 3.8086 2.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 4.3338 2.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 4.3360 1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 3.5977 0.3420 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.7227 -0.4885 0.0739 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5330 0.2203 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6974 -1.5103 -1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7416 -1.3296 -2.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6900 -2.5673 -2.9525 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7046 -2.7605 -3.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6128 -3.5194 -1.9242 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6177 -2.8939 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5601 -3.3934 0.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8544 -2.5549 1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9470 -1.2139 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2735 -0.4449 2.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5325 0.1651 3.4625 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0749 -3.1027 2.7353 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8289 -0.0339 -3.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9770 0.2357 -4.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0652 1.4420 -4.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9924 2.3925 -4.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8378 2.1301 -3.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7593 0.9238 -2.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0728 3.5822 -5.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1734 3.7864 -6.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6768 6.1685 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5625 6.0721 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1408 6.3444 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9123 3.9921 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0266 4.0886 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3077 2.1764 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2481 -1.5431 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0942 -0.3543 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 3.7882 3.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 4.7406 3.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3591 4.7076 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2888 -2.5294 3.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0167 -4.0631 2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2524 -0.5012 -4.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4090 1.6498 -5.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5574 2.8719 -3.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4174 0.7202 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3426 4.7734 -6.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1462 3.7173 -5.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3455 3.0243 -6.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 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 45 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 53 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 38 39 1 0 0 0 0 39 57 1 0 0 0 0 39 58 1 0 0 0 0 39 59 1 0 0 0 0 M END > ZINC03013896 $$$$ ZINC03013896 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 -7.1804 5.8358 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4083 4.3243 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1497 3.6576 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1748 2.3001 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3840 1.6245 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4075 0.2443 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2264 -0.4652 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0164 0.2019 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9858 1.5859 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 2.2441 0.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3803 2.6803 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1012 2.5600 2.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0606 3.2985 1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4489 3.8073 2.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 4.3323 2.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 4.3345 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 3.5964 0.3448 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.7234 -0.4885 0.0739 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5335 0.2204 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6979 -1.5103 -1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7418 -1.3296 -2.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6903 -2.5673 -2.9525 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5622 -4.5104 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6130 -3.5194 -1.9242 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6185 -2.8939 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5614 -3.3935 0.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8560 -2.5549 1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9483 -1.2139 1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2751 -0.4449 2.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5343 0.1651 3.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0770 -3.1027 2.7352 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8291 -0.0339 -3.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9773 0.2357 -4.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0656 1.4420 -4.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9927 2.3925 -4.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8380 2.1301 -3.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7594 0.9238 -2.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0732 3.5822 -5.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1739 3.7864 -6.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6767 6.1681 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5618 6.0717 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1403 6.3443 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9119 3.9919 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0268 4.0884 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3079 2.1763 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2491 -1.5435 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0950 -0.3551 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 3.7870 3.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3371 4.7390 3.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 4.7059 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2910 -2.5294 3.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0190 -4.0631 2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2528 -0.5013 -4.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4095 1.6497 -5.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5575 2.8719 -3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4174 0.7202 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3431 4.7734 -6.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1467 3.7172 -5.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3461 3.0243 -6.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 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 45 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 32 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 23 24 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 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 53 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 38 39 1 0 0 0 0 39 57 1 0 0 0 0 39 58 1 0 0 0 0 39 59 1 0 0 0 0 M END > ZINC03013896 $$$$ ZINC03013900 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 -6.3878 5.7652 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6998 4.2674 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4922 3.5312 0.3947 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5946 2.1759 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8301 1.5680 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9323 0.1900 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8038 -0.5848 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5676 0.0146 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4587 1.3959 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 1.9876 0.7825 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9064 2.3788 2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 2.2816 2.9355 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 2.9204 2.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 3.3745 3.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 3.8316 3.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 3.8233 2.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 3.1709 1.1541 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.2767 -0.4692 0.1454 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0318 0.2861 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6446 -1.2076 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0269 -0.7203 2.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2488 -1.7923 3.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5423 -1.7531 4.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9919 -2.9582 2.6916 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6326 -2.6139 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2887 -3.3936 0.4269 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2221 -2.8029 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2149 -1.4674 -0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1461 -0.9769 -2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0915 -0.5877 -3.3926 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1570 -3.6147 -1.8875 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1761 0.7062 2.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6246 1.1871 4.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7603 2.5185 4.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4551 3.3778 3.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0106 2.9016 2.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8736 1.5729 2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5913 4.6881 3.9865 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9952 5.1110 5.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6881 5.9834 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3089 6.3268 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9442 6.0526 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1434 3.9801 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3995 4.0493 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7132 2.1709 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8880 -1.6611 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6871 -0.5931 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 3.3646 4.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7392 4.1934 4.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9509 4.1449 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1600 -4.5789 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1080 -3.2242 -2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0878 0.5184 4.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3296 2.8924 5.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5503 3.5730 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3053 1.2033 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9213 4.9280 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1777 6.1759 5.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4319 4.5518 6.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 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 45 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 53 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 38 39 1 0 0 0 0 39 57 1 0 0 0 0 39 58 1 0 0 0 0 39 59 1 0 0 0 0 M END > ZINC03013900 $$$$ ZINC03013900 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 -6.3876 5.7651 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6997 4.2673 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4921 3.5310 0.3945 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5946 2.1757 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8301 1.5679 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9324 0.1899 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8039 -0.5849 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5677 0.0144 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4587 1.3957 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 1.9873 0.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 2.3785 2.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7109 2.2813 2.9352 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 2.9200 2.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 3.3741 3.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2635 3.8311 3.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 3.8228 2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 3.1705 1.1535 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.2769 -0.4692 0.1454 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0319 0.2861 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6447 -1.2076 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0273 -0.7203 2.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2495 -1.7923 3.4293 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0717 -3.8950 3.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9923 -2.9582 2.6915 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6328 -2.6139 1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2890 -3.3936 0.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2224 -2.8029 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2152 -1.4674 -0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1465 -0.9769 -2.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0919 -0.5877 -3.3927 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1575 -3.6147 -1.8876 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1767 0.7062 2.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6256 1.1871 4.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7615 2.5185 4.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4560 3.3778 3.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0111 2.9016 2.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8739 1.5729 2.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5923 4.6881 3.9862 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9967 5.1110 5.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6880 5.9833 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3087 6.3267 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9439 6.0525 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1434 3.9800 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3994 4.0492 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7132 2.1709 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8882 -1.6612 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6872 -0.5934 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5995 3.3642 4.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 4.1929 4.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 4.1443 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1605 -4.5789 -1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1085 -3.2242 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0890 0.5184 4.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3311 2.8924 5.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5505 3.5730 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3053 1.2033 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9228 4.9280 5.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1793 6.1759 5.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4337 4.5518 6.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 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 45 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 32 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 23 24 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 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 53 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 38 39 1 0 0 0 0 39 57 1 0 0 0 0 39 58 1 0 0 0 0 39 59 1 0 0 0 0 M END > ZINC03013900 $$$$ ZINC03013990 -OEChem-08230709443D 55 59 0 1 0 0 0 0 0999 V2000 -7.1885 0.4846 2.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7454 0.1158 1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0481 -0.2601 2.8808 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7439 -0.6195 2.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1466 -0.6042 1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8221 -0.9749 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 -1.3506 2.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 -1.3622 3.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 -0.9972 3.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 -1.0085 5.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3322 -2.0857 5.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3839 -3.0333 4.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0827 -2.1144 6.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8756 -3.1372 7.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3943 -2.7408 8.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9022 -1.5095 8.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1079 -1.1380 7.5933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 -0.9636 -0.0055 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9036 -0.6548 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -0.0107 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 1.3438 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 1.7403 0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6367 2.6846 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 0.5876 -0.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 -0.4559 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 -1.7785 -0.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6554 -2.6494 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -2.3411 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -3.3685 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 -4.1835 -0.9062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 -3.9393 -0.6541 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 2.2289 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 1.9830 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 2.8079 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4039 3.8852 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 4.1374 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 3.3157 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 5.0162 0.1376 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.6827 -0.3738 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1905 1.3189 2.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7204 0.7713 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2512 0.9742 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7435 -0.7185 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7171 -0.3066 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 -1.6353 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 -1.6561 4.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0664 -4.0696 6.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0616 -3.3121 8.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1112 -0.9238 9.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 -4.5933 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 -4.1967 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 1.1457 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 2.6157 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3679 4.9789 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3931 3.5133 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 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 44 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 54 1 0 0 0 0 37 55 1 0 0 0 0 M END > ZINC03013990 $$$$ ZINC03013990 -OEChem-08230709443D 55 59 0 1 0 0 0 0 0999 V2000 -7.1911 0.4930 2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7475 0.1227 1.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0518 -0.2480 2.8811 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7474 -0.6079 2.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1484 -0.5980 1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8237 -0.9692 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0901 -1.3401 2.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 -1.3464 3.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0088 -0.9808 3.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 -0.9869 5.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 -2.0627 5.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3897 -3.0136 4.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0912 -2.0861 6.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8846 -3.1070 7.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4050 -2.7053 8.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9133 -1.4729 8.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1177 -1.1057 7.5972 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 -0.9637 0.0029 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9025 -0.6582 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -0.0108 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 1.3438 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 1.7403 0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1074 0.5703 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 0.5876 -0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -0.4561 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 -1.7788 -0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -2.6509 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 -2.3426 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6025 -3.3714 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 -4.1875 -0.8855 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 -3.9421 -0.6301 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 2.2289 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2635 1.9827 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 2.8076 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4039 3.8852 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3344 4.1377 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 3.3160 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 5.0162 0.1365 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.6859 -0.3635 2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1940 1.3303 2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7218 0.7758 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2528 0.9792 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7447 -0.7146 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7178 -0.3041 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -1.6252 2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 -1.6365 4.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0747 -4.0416 6.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0731 -3.2739 8.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1234 -0.8834 9.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 -4.5970 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -4.1995 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 1.1452 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2062 2.6152 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 4.9794 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 3.5138 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 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 44 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 32 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 23 24 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 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 54 1 0 0 0 0 37 55 1 0 0 0 0 M END > ZINC03013990 $$$$ ZINC03013992 -OEChem-08230709443D 55 59 0 1 0 0 0 0 0999 V2000 0.5189 -6.5192 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 -5.9655 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 -4.5521 -0.3619 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0619 -3.9002 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2433 -4.6054 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4550 -3.9410 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4921 -2.5729 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -1.8625 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 -2.5231 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9428 -1.8264 -0.7534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -1.7582 -2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 -2.3817 -2.9053 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7399 -0.9334 -2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3488 -0.7760 -3.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 0.0929 -3.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 0.4240 -1.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -0.1962 -1.3684 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7387 -4.7097 -0.0782 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5147 -5.7541 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5672 -4.6177 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3752 -5.2053 -2.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4010 -4.8091 -3.3504 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5347 -5.0781 -4.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2339 -3.9577 -2.6078 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7408 -3.8422 -1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1999 -3.1276 -0.3444 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6593 -3.3914 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5345 -4.1132 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0759 -4.3207 2.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7121 -4.4853 3.4594 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2971 -2.8936 1.9704 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -6.1071 -2.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5667 -5.9087 -4.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5268 -6.7501 -4.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1789 -7.7955 -3.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 -8.0005 -2.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9070 -7.1626 -2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7565 -8.9484 -4.0744 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4897 -7.5973 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 -6.3050 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 -6.0498 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3831 -6.1798 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 -6.4349 -0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2172 -5.6742 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4409 -2.0575 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3489 -0.7933 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 -1.2350 -4.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 0.4331 -4.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1479 1.0809 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1084 -2.3716 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9364 -3.0637 2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8399 -5.0959 -4.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9855 -6.5952 -5.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5932 -8.8181 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4441 -7.3232 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 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 44 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 54 1 0 0 0 0 37 55 1 0 0 0 0 M END > ZINC03013992 $$$$ ZINC03013992 -OEChem-08230709443D 55 59 0 1 0 0 0 0 0999 V2000 0.5190 -6.5176 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9076 -5.9645 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 -4.5510 -0.3605 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0629 -3.8995 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 -4.6053 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4560 -3.9414 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4936 -2.5732 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 -1.8622 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1007 -2.5224 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 -1.8251 -0.7506 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 -1.7561 -2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9669 -2.3793 -2.9028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 -0.9306 -2.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 -0.7724 -3.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 0.0969 -3.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 0.4273 -1.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 -0.1936 -1.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7394 -4.7107 -0.0778 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5150 -5.7551 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5677 -4.6184 -1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3752 -5.2053 -2.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4010 -4.8091 -3.3504 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0647 -3.5139 -2.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2339 -3.9577 -2.6078 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7416 -3.8433 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2012 -3.1295 -0.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6607 -3.3937 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5357 -4.1151 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0772 -4.3231 2.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7136 -4.4881 3.4599 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2989 -2.8967 1.9712 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -6.1071 -2.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5667 -5.9086 -4.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 -6.7500 -4.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1789 -7.7954 -3.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 -8.0005 -2.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9070 -7.1626 -2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7565 -8.9483 -4.0744 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 -7.5958 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 -6.3027 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 -6.0484 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 -6.1795 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 -6.4337 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 -5.6742 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4426 -2.0582 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3511 -0.7930 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 -1.2310 -4.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 0.4378 -4.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 1.0842 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1104 -2.3750 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9384 -3.0671 2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 -5.0958 -4.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 -6.5951 -5.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5932 -8.8181 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4441 -7.3232 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 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 44 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 32 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 23 24 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 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 54 1 0 0 0 0 37 55 1 0 0 0 0 M END > ZINC03013992 $$$$ ZINC03014068 -OEChem-08230709443D 55 59 0 1 0 0 0 0 0999 V2000 -1.1408 -6.5524 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 -5.2767 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 -5.2689 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5745 -4.1040 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 -2.9326 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0881 -2.9484 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 -4.1183 1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 -1.6798 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 -0.4514 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 0.4585 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 -0.1957 0.5533 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 -1.5462 0.7506 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8804 -2.2807 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 1.7819 0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 2.2538 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 1.4802 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 -0.0266 0.0179 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6831 -0.4307 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4485 -0.5278 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 -0.1483 -2.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 -0.6091 -3.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 -1.4451 -3.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 -1.8228 -2.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5454 -1.3613 -1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 -2.6425 -2.8097 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7000 -2.9880 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6115 -1.8948 -5.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 -1.2444 -5.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 -0.2424 -5.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1733 -1.7445 -6.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2054 -1.2313 -7.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5163 -1.9044 -8.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 -3.0204 -9.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6765 -3.1685 -7.8741 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 2.1193 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 2.6263 0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 3.6154 0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -7.0978 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 -6.3143 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 -7.1677 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2019 -6.1765 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 -4.0990 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4502 -2.0458 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 -4.1309 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 0.5067 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 -0.3141 -4.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 -1.6532 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 -3.5010 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 -2.0822 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5389 -3.6445 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7405 -0.3407 -7.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3105 -1.5514 -9.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9308 -3.6581 -10.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 3.9906 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 4.2023 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 17 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 12 13 1 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 35 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 34 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 35 36 3 0 0 0 0 37 54 1 0 0 0 0 37 55 1 0 0 0 0 M END > ZINC03014068 $$$$ ZINC03014068 -OEChem-08230709443D 55 59 0 1 0 0 0 0 0999 V2000 -1.1409 -6.5522 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3473 -5.2766 0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 -5.2689 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5745 -4.1040 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -2.9325 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 -2.9481 1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 -4.1180 1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -1.6797 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3974 -0.4513 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 0.4586 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5663 -0.1956 0.5537 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2391 -1.5461 0.7512 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 0.1979 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 1.7821 0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 2.2539 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 1.4803 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 -0.0265 0.0184 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6831 -0.4308 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 -0.5273 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -0.1475 -2.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 -0.6079 -3.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 -1.4439 -3.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9396 -1.8220 -2.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 -1.3608 -1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0186 -2.6417 -2.8098 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7000 -2.9876 -1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 -1.8933 -5.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -1.2428 -5.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0952 -0.2409 -5.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1735 -1.7425 -6.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2057 -1.2291 -7.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5166 -1.9019 -8.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 -3.0178 -9.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 -3.1662 -7.8744 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3557 2.1193 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3723 2.6263 0.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 3.6155 0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8224 -7.0974 1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 -6.3141 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 -7.1677 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -6.1766 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 -4.0992 -0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -2.0454 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 -4.1305 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1081 0.5075 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 -0.3127 -4.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 -1.6530 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 -3.5007 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 -2.0819 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5389 -3.6440 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7408 -0.3386 -7.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3108 -1.5488 -9.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 -3.6553 -10.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0359 3.9907 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 4.2024 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 17 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 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 35 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 34 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 35 36 3 0 0 0 0 37 54 1 0 0 0 0 37 55 1 0 0 0 0 M END > ZINC03014068 $$$$ ZINC03014070 -OEChem-08230709443D 55 59 0 1 0 0 0 0 0999 V2000 -9.6022 4.8310 4.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4516 3.3776 3.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0057 2.9045 2.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8706 1.5752 2.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1737 0.7075 2.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6221 1.1895 4.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7593 2.5222 4.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0254 -0.7195 2.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6440 -1.2072 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6320 -2.6134 1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9904 -2.9573 2.6944 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2469 -1.7911 3.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5399 -1.7514 4.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2886 -3.3936 0.4294 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2225 -2.8033 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2158 -1.4679 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2769 -0.4693 0.1468 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0321 0.2860 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9323 0.1900 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8038 -0.5848 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5675 0.0147 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4586 1.3960 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5945 2.1759 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8301 1.5679 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4923 3.5312 0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6999 4.2674 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 1.9877 0.7817 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9065 2.3792 2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 2.2822 2.9346 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5717 2.9209 2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 3.3753 3.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 3.8323 3.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 3.8237 2.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2182 3.1711 1.1533 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1479 -0.9778 -2.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0940 -0.5890 -3.3913 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1584 -3.6155 -1.8849 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5107 4.9645 4.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7402 5.1480 4.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6645 5.4316 3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5450 3.5772 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3030 1.2072 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0853 0.5218 4.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3290 2.8976 5.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8879 -1.6611 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 -0.5930 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7131 2.1707 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4777 5.3345 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1432 3.9801 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3997 4.0491 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 3.3656 4.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 4.1943 4.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9509 4.1452 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1617 -4.5797 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1098 -3.2254 -2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 17 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 12 13 1 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 35 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 34 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 35 36 3 0 0 0 0 37 54 1 0 0 0 0 37 55 1 0 0 0 0 M END > ZINC03014070 $$$$ ZINC03014070 -OEChem-08230709443D 55 59 0 1 0 0 0 0 0999 V2000 -9.6031 4.8310 4.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4524 3.3776 3.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0061 2.9045 2.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8709 1.5752 2.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1742 0.7075 2.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6230 1.1895 4.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7604 2.5222 4.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0258 -0.7195 2.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6447 -1.2072 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6332 -2.6134 1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9908 -2.9573 2.6943 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2475 -1.7911 3.4318 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0691 -3.8939 3.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2906 -3.3937 0.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2249 -2.8033 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2178 -1.4678 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2780 -0.4693 0.1465 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0330 0.2863 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9331 0.1895 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8047 -0.5858 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5682 0.0133 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4588 1.3945 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5945 2.1749 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8304 1.5673 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4918 3.5301 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6992 4.2668 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2438 1.9858 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9057 2.3770 2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 2.2802 2.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 2.9182 2.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 3.3723 3.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 3.8289 3.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9401 3.8201 2.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 3.1681 1.1495 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1503 -0.9776 -2.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0968 -0.5887 -3.3917 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1616 -3.6154 -1.8856 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5118 4.9645 4.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7413 5.1480 4.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6652 5.4316 3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5452 3.5772 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3030 1.2072 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0864 0.5218 4.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3304 2.8976 5.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8892 -1.6620 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6877 -0.5948 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7132 2.1705 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4767 5.3338 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1431 3.9798 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3987 4.0487 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 3.3627 4.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 4.1906 4.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9524 4.1413 2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1652 -4.5796 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1133 -3.2252 -2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 17 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 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 35 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 34 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 35 36 3 0 0 0 0 37 54 1 0 0 0 0 37 55 1 0 0 0 0 M END > ZINC03014070 $$$$ ZINC03014073 -OEChem-08230709443D 58 62 0 1 0 0 0 0 0999 V2000 -4.8764 -3.9110 -1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 -2.9886 -1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0177 -2.6435 -2.8095 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9392 -1.8232 -2.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -1.3658 -1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4485 -0.5278 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 -0.1529 -2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 -0.6102 -3.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2278 -1.4462 -3.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6102 -1.8967 -5.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 -1.2466 -5.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0935 -0.2442 -5.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 -1.7477 -6.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1955 -1.1888 -7.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3827 -1.9915 -8.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4768 -2.9925 -8.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 -2.8388 -7.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 -0.0265 0.0179 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6830 -0.4306 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 -0.4514 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -1.6797 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 -1.5461 0.7513 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8804 -2.2805 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5663 -0.1956 0.5537 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 0.4585 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 1.7818 0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 2.2538 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 1.4803 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 2.1194 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 2.6264 0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8588 3.6154 0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -2.9324 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 -2.9480 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 -4.1179 1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3474 -5.2765 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 -5.2688 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 -4.1040 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 -6.5521 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5062 -4.8170 -2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3965 -4.1742 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5647 -3.3989 -2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0112 -3.5007 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0697 -2.0826 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 -1.6609 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 0.4985 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 -0.3158 -4.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7531 -0.3016 -7.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1136 -1.8385 -9.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3591 -3.7832 -9.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 3.9907 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 4.2023 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -2.0453 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 -4.1303 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -6.1766 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 -4.0992 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8225 -7.0973 1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 -6.3140 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 -7.1677 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 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 44 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 54 1 0 0 0 0 37 55 1 0 0 0 0 38 56 1 0 0 0 0 38 57 1 0 0 0 0 38 58 1 0 0 0 0 M END > ZINC03014073 $$$$ ZINC03014073 -OEChem-08230709443D 58 62 0 1 0 0 0 0 0999 V2000 -4.8764 -3.9104 -1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 -2.9880 -1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 -2.6425 -2.8097 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -1.8222 -2.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5421 -1.3652 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 -0.5272 -1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2578 -0.1518 -2.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 -0.6087 -3.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -1.4447 -3.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6104 -1.8948 -5.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6278 -1.2445 -5.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 -0.2423 -5.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1717 -1.7452 -6.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1958 -1.1860 -7.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3830 -1.9883 -8.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4771 -2.9893 -8.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7453 -2.8360 -7.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 -0.0264 0.0186 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6830 -0.4308 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3974 -0.4513 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -1.6797 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 -1.5461 0.7512 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 0.1979 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5663 -0.1956 0.5537 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 0.4586 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 1.7820 0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 2.2540 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 1.4804 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 2.1194 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 2.6264 0.0823 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 3.6155 0.0632 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -2.9324 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 -2.9480 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 -4.1179 1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3474 -5.2765 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 -5.2688 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 -4.1040 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 -6.5521 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5062 -4.8162 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3964 -4.1739 -1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5647 -3.3981 -2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0112 -3.5004 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0697 -2.0822 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 -1.6607 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 0.4996 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 -0.3140 -4.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7535 -0.2990 -7.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1140 -1.8351 -9.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3594 -3.7797 -9.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0359 3.9908 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 4.2025 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -2.0453 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 -4.1303 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -6.1766 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 -4.0992 -0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8225 -7.0973 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 -6.3140 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 -7.1677 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 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 44 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 32 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 23 24 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 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 54 1 0 0 0 0 37 55 1 0 0 0 0 38 56 1 0 0 0 0 38 57 1 0 0 0 0 38 58 1 0 0 0 0 M END > ZINC03014073 $$$$ ZINC03014074 -OEChem-08230709443D 58 62 0 1 0 0 0 0 0999 V2000 -3.2849 3.0580 -1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 3.3512 -1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 4.5716 -1.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2703 4.9792 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7572 4.2245 -1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 4.6377 -1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 5.8093 -0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 6.5701 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 6.1588 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9843 6.9058 0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 6.5684 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9689 5.5777 2.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4135 7.3949 2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9318 7.1686 3.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 8.2009 3.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 9.0023 2.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 8.5167 1.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 3.8124 -1.9601 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7692 2.9786 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0650 3.2886 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8177 2.3198 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9265 2.2186 0.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0442 1.5920 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8710 3.1498 0.3929 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3605 3.7899 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8987 4.7793 -1.3839 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 5.0830 -2.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 4.6705 -2.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 5.0654 -4.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 5.3788 -5.1378 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9466 5.8655 -3.4432 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 1.5239 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 0.9384 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 0.1976 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2529 0.0347 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8134 0.6132 1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 1.3564 1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 -0.7757 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6707 2.9645 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7977 3.8736 -2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 2.1271 -2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 3.4447 -2.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 2.5356 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5338 3.3114 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 6.1309 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 7.4851 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 6.3529 4.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4423 8.3306 4.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4519 9.8909 2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 6.1800 -3.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5274 6.1040 -4.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 1.0645 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 -0.2599 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 0.4830 2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4074 1.8078 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 -1.8191 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 -0.3931 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7012 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 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 44 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 54 1 0 0 0 0 37 55 1 0 0 0 0 38 56 1 0 0 0 0 38 57 1 0 0 0 0 38 58 1 0 0 0 0 M END > ZINC03014074 $$$$ ZINC03014074 -OEChem-08230709443D 58 62 0 1 0 0 0 0 0999 V2000 -3.2836 3.0692 -1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 3.3588 -1.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 4.5811 -1.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 4.9859 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 4.2267 -1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0739 4.6370 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 5.8103 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 6.5756 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0304 6.1672 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 6.9186 0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 6.5867 1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 5.5968 2.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 7.4182 2.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 7.1976 3.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8328 8.2331 3.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8331 9.0307 2.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 8.5397 1.6371 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 3.8068 -1.9652 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7700 2.9720 -2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 3.2847 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8182 2.3189 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 2.2171 0.8507 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7801 3.3001 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8715 3.1489 0.3921 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3640 3.7835 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9045 4.7688 -1.3933 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2796 5.0700 -2.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0361 4.6595 -2.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 5.0513 -4.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 5.3622 -5.1484 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 5.8476 -3.4565 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5769 1.5227 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0061 0.9381 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 0.1970 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 0.0329 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 0.6104 1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9722 1.3539 1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 -0.7779 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6693 2.9803 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 3.8843 -2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4568 2.1368 -2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 3.4477 -2.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 2.5437 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5356 3.3122 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3928 6.1296 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 7.4919 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6724 6.3837 4.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4255 8.3675 4.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4318 9.9203 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8504 6.1605 -3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5356 6.0841 -4.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 1.0652 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 -0.2597 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3455 0.4792 2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 1.8045 2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 -1.8214 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6072 -0.3962 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5824 -0.7026 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 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 44 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 32 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 23 24 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 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 54 1 0 0 0 0 37 55 1 0 0 0 0 38 56 1 0 0 0 0 38 57 1 0 0 0 0 38 58 1 0 0 0 0 M END > ZINC03014074 $$$$ ZINC03014076 -OEChem-08230709443D 58 62 0 1 0 0 0 0 0999 V2000 -7.1807 5.8356 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4084 4.3242 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1499 3.6580 0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1747 2.3005 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3838 1.6246 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4072 0.2446 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2260 -0.4647 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0161 0.2027 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9858 1.5866 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 2.2450 0.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3811 2.6831 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1025 2.5641 2.4239 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 3.3019 1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4507 3.8125 2.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 4.3376 2.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 4.3380 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 3.5981 0.3433 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.7230 -0.4886 0.0739 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5333 0.2202 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6975 -1.5103 -1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7418 -1.3297 -2.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6898 -2.5674 -2.9525 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7044 -2.7606 -3.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6123 -3.5195 -1.9242 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6173 -2.8939 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5598 -3.3934 0.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8547 -2.5550 1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9473 -1.2140 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2740 -0.4451 2.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5331 0.1648 3.4625 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0756 -3.1030 2.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8299 -0.0338 -3.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9794 0.2374 -4.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0699 1.4457 -4.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9943 2.3915 -4.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8370 2.1306 -3.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7600 0.9240 -2.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0841 3.7112 -5.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6776 6.1694 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5617 6.0703 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1407 6.3438 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9115 3.9905 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0274 4.0895 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3078 2.1762 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2486 -1.5429 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0947 -0.3540 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 3.7935 3.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 4.7456 3.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 4.7092 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2900 -2.5297 3.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0174 -4.0634 2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2546 -0.4985 -4.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4145 1.6554 -5.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5563 2.8731 -3.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4186 0.7214 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4133 4.4296 -4.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7964 3.5754 -6.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1074 4.0833 -5.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 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 44 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 54 1 0 0 0 0 37 55 1 0 0 0 0 38 56 1 0 0 0 0 38 57 1 0 0 0 0 38 58 1 0 0 0 0 M END > ZINC03014076 $$$$ ZINC03014076 -OEChem-08230709443D 58 62 0 1 0 0 0 0 0999 V2000 -7.1806 5.8355 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4084 4.3241 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1499 3.6579 0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1748 2.3004 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3839 1.6245 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4074 0.2445 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2262 -0.4648 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0163 0.2025 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9859 1.5864 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7968 2.2447 0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 2.6828 1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1028 2.5639 2.4244 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0619 3.3016 1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 3.8121 2.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 4.3372 2.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 4.3375 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 3.5977 0.3441 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.7232 -0.4886 0.0739 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5335 0.2202 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6976 -1.5103 -1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7421 -1.3297 -2.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6903 -2.5674 -2.9525 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5620 -4.5106 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6126 -3.5195 -1.9242 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6175 -2.8939 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5602 -3.3934 0.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8552 -2.5550 1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9477 -1.2140 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2745 -0.4451 2.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5336 0.1648 3.4624 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0762 -3.1030 2.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8303 -0.0338 -3.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9800 0.2373 -4.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0706 1.4456 -4.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9949 2.3915 -4.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8374 2.1306 -3.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7603 0.9240 -2.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0848 3.7112 -5.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6776 6.1693 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5615 6.0702 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1405 6.3438 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9114 3.9905 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0275 4.0895 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3079 2.1762 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2489 -1.5430 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 -0.3542 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 3.7931 3.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 4.7451 3.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 4.7087 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2907 -2.5297 3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0181 -4.0634 2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2553 -0.4986 -4.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4154 1.6553 -5.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5566 2.8731 -3.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4187 0.7215 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4138 4.4295 -4.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7973 3.5753 -6.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1080 4.0833 -5.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 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 44 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 32 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 23 24 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 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 54 1 0 0 0 0 37 55 1 0 0 0 0 38 56 1 0 0 0 0 38 57 1 0 0 0 0 38 58 1 0 0 0 0 M END > ZINC03014076 $$$$ ZINC03014079 -OEChem-08230709443D 58 62 0 1 0 0 0 0 0999 V2000 -3.2850 3.0581 -1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 3.3512 -1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 4.5717 -1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 4.9792 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 4.2245 -1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 4.6376 -1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 5.8092 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 6.5700 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 6.1588 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9844 6.9063 0.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 6.5698 1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 5.5794 2.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4133 7.3966 2.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 7.2291 3.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9056 8.1625 3.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2155 9.1874 2.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2132 8.8866 1.5774 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 3.8123 -1.9602 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7690 2.9785 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0649 3.2885 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8177 2.3197 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9264 2.2185 0.8519 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0441 1.5920 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8709 3.1497 0.3927 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 3.7898 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8986 4.7792 -1.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2732 5.0828 -2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0309 4.6703 -2.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 5.0652 -4.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0639 5.3786 -5.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9465 5.8653 -3.4435 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 1.5239 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0056 0.9384 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 0.1975 -0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 0.0348 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8134 0.6132 1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 1.3564 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0117 -0.7757 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7978 3.8737 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 2.1272 -2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6708 2.9646 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 3.4447 -2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 2.5356 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5336 3.3114 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 6.1308 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 7.4851 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 6.4006 4.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 8.0839 4.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9137 9.9958 3.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8415 6.1798 -3.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 6.1037 -4.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 1.0644 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4076 -0.2599 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3437 0.4831 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 1.8078 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7576 -1.8190 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 -0.3931 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 -0.7011 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 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 44 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 54 1 0 0 0 0 37 55 1 0 0 0 0 38 56 1 0 0 0 0 38 57 1 0 0 0 0 38 58 1 0 0 0 0 M END > ZINC03014079 $$$$ ZINC03014079 -OEChem-08230709443D 58 62 0 1 0 0 0 0 0999 V2000 -3.2837 3.0698 -1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 3.3591 -1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 4.5816 -1.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2637 4.9862 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 4.2268 -1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0741 4.6369 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 5.8102 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 6.5757 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 6.1676 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 6.9197 0.2185 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4016 6.5889 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 5.5994 2.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 7.4209 2.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 7.2596 3.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 8.1969 3.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 9.2195 2.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 8.9109 1.5553 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1882 3.8064 -1.9655 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7699 2.9716 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 3.2844 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8182 2.3188 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.2171 0.8506 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7800 3.3002 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8714 3.1489 0.3919 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3641 3.7831 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9046 4.7683 -1.3941 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2797 5.0692 -2.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0361 4.6588 -2.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4976 5.0504 -4.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0702 5.3612 -5.1491 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9547 5.8465 -3.4574 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 1.5227 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 0.9381 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 0.1969 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 0.0330 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 0.6105 1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9721 1.3540 1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0105 -0.7778 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 3.8849 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 2.1374 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6694 2.9811 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3964 3.4478 -2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 2.5441 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5355 3.3123 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 6.1295 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 7.4922 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 6.4328 4.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 8.1232 4.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8922 10.0304 3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8506 6.1594 -3.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5358 6.0829 -4.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 1.0651 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 -0.2597 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 0.4794 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 1.8046 2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 -1.8212 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6073 -0.3961 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 -0.7025 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 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 44 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 32 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 23 24 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 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 54 1 0 0 0 0 37 55 1 0 0 0 0 38 56 1 0 0 0 0 38 57 1 0 0 0 0 38 58 1 0 0 0 0 M END > ZINC03014079 $$$$ ZINC03079842 -OEChem-08230709443D 62 64 0 0 0 0 0 0 0999 V2000 1.3029 -1.4567 -7.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 -1.2776 -6.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0117 -2.1559 -6.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 0.1888 -6.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6713 -1.6805 -5.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7464 -1.0232 -4.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 -1.3928 -3.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 -2.4190 -2.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5033 -3.0795 -3.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0483 -2.7071 -4.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -2.8901 -1.1333 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 -2.3800 -1.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8519 -4.2710 -0.9841 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 -2.0822 -0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 -0.6874 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 0.0111 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 1.3889 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 2.0828 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4518 1.3795 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 0.0018 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 3.5629 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 4.2342 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 4.2557 0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 5.6563 0.0782 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6433 6.3255 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 5.7152 -0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6512 7.8321 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0720 8.3288 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 8.5354 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0988 8.9864 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6785 9.2405 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9546 9.0394 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6515 8.5834 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -2.5014 -7.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 -1.1653 -8.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 -0.8310 -7.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 -2.0284 -6.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 -1.8645 -7.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7013 -3.2006 -7.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 0.8145 -6.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6142 0.4802 -7.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 0.3164 -5.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2332 -0.2212 -5.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -0.8795 -2.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 -3.8842 -2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 -3.2204 -4.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 -2.5788 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 -0.5266 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 1.9310 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 1.9144 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3718 -0.5431 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 5.3140 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 3.6980 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 3.7676 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 6.1444 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0865 8.2172 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1938 8.1775 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 8.3408 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6642 9.1438 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6967 9.5964 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4074 9.2382 -2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 8.4263 -2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 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 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 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 45 1 0 0 0 0 10 46 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 47 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 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 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 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > ZINC03079842 $$$$ ZINC03086571 -OEChem-08230709443D 60 62 0 0 0 0 0 0 0999 V2000 7.6823 2.0109 10.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6902 0.9141 10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1097 0.3015 12.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6790 -0.1723 9.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3110 1.5073 10.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 2.1212 9.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 2.6653 9.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7802 2.5947 11.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 1.9851 12.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 1.4371 12.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1675 3.2882 11.2577 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 4.1988 10.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 3.6841 12.6146 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 2.0638 11.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 1.4001 9.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 0.0113 9.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 -0.6467 8.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 0.0819 7.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 1.4753 7.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 2.1286 8.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 -0.6224 6.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 -1.9548 6.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.1075 4.8482 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 -0.5590 3.6162 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 0.1461 2.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 1.3605 2.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -0.5558 1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0814 -1.9511 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1071 -2.6006 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 -1.8762 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 -0.4968 -1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 0.1733 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 1.5285 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6903 2.7849 11.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6799 1.5819 10.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3835 2.4474 9.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4029 -0.4799 12.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1073 -0.1275 11.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1177 1.0755 12.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3802 0.2642 8.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6766 -0.6013 9.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9722 -0.9536 9.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2427 2.1760 8.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 3.1452 9.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 1.9338 13.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1024 0.9572 12.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 1.8081 11.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 -0.5523 10.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 -1.7255 8.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 2.0414 6.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 3.2073 8.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 -2.5198 6.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 -2.4686 5.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 1.0764 4.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 -1.5279 3.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 -2.5199 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -3.6793 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 -2.3935 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0129 0.0611 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9537 1.8866 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 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 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 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 45 1 0 0 0 0 10 46 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 47 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 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 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 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 33 60 1 0 0 0 0 M END > ZINC03086571 $$$$ ZINC03095853 -OEChem-08230709443D 54 58 0 0 0 0 0 0 0999 V2000 -5.8124 4.2221 1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4897 4.3735 2.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4560 4.7267 3.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2428 4.8655 4.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 4.6504 3.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 4.3019 2.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 4.1588 1.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 4.8274 4.7487 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 5.6963 5.8503 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4502 5.1043 3.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 3.3482 5.3842 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 2.2458 4.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 2.4077 3.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 1.3135 2.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3589 0.0397 2.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -0.1499 4.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3707 0.9628 4.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9328 0.7692 6.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 -0.4803 6.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1472 -1.5746 5.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -1.4249 4.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -1.0165 1.9951 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3377 1.5186 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 1.9385 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 2.1394 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 1.9212 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 2.1229 -2.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 1.9040 -3.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 1.4810 -3.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3991 1.2757 -2.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1425 1.4914 -1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 1.2885 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 0.8769 0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8893 2.6663 -0.3488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1045 5.1786 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7188 3.4782 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5706 3.9000 2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3775 4.8944 4.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2164 5.1418 5.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1752 4.1381 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3366 3.8826 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 3.2471 6.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 3.3912 2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 1.6077 6.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -0.6254 7.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 -2.5553 6.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4855 -2.2815 3.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -1.4618 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 2.1087 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0799 2.4499 -2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 2.0601 -4.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 1.3142 -4.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 0.9485 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 -0.0842 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 41 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 42 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 43 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 32 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 34 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC03095853 $$$$ ZINC03112949 -OEChem-08230709443D 47 50 0 0 0 0 0 0 0999 V2000 -10.9540 1.1468 -1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1975 2.1933 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8765 1.9913 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3041 0.7284 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0708 -0.3214 -1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -0.1080 -1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8880 0.5049 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9198 1.3902 -0.3304 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 0.8425 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9886 -0.4103 0.4291 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3567 -0.6562 0.2281 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0382 -1.8558 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2724 -1.8399 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9441 -3.0245 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3843 -4.2263 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1533 -4.2459 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4788 -3.0645 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 1.5310 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3723 2.6922 -0.2127 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 0.8718 0.5738 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1326 1.5243 0.6249 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 0.8892 1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 1.5734 1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 0.8924 1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 1.5351 1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6783 2.8631 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 3.5484 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 2.9122 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 3.5826 0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8820 3.4913 1.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 0.6109 2.1921 Br 0 0 0 0 0 0 0 0 0 0 0 0 -11.9876 1.3100 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6419 3.1704 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2869 2.8090 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6320 -1.3002 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9883 -0.9211 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7081 -0.9020 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9058 -3.0125 1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9098 -5.1515 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7188 -5.1861 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5174 -3.0804 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 -0.0544 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 -0.1421 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2778 -0.1375 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 4.5796 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2539 4.0389 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 3.9356 2.0711 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 32 1 0 0 0 0 2 3 2 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 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 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 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 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 41 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 42 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 43 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 44 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > ZINC03112949 $$$$ ZINC03130364 -OEChem-08230709443D 58 60 0 0 0 0 0 0 0999 V2000 0.0366 1.1980 -2.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 1.7276 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 1.2154 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 1.8419 1.4876 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 1.1192 2.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 1.3449 4.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 0.8198 4.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8319 0.0241 4.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 -0.1948 3.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 0.3601 2.3599 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 -0.9662 2.8904 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 -1.1150 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4459 -1.9511 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5863 -2.2062 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6569 -2.9981 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 -3.2377 -1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8608 -2.7074 -2.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -1.9274 -2.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 -1.6770 -1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8327 -1.3704 -3.4026 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9713 -1.6146 -4.6893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8297 -0.6305 -2.9771 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3290 -2.4600 2.0677 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 -2.3149 3.4455 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0665 -2.7184 4.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1008 -3.2082 3.9066 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8464 -2.5652 5.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 -1.9980 6.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4606 -1.8636 7.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 -2.2785 8.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6124 -2.8363 8.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8241 -2.9821 6.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2136 -2.1252 9.9492 N 0 3 0 0 0 0 0 0 0 0 0 0 6.1381 -2.5194 10.8003 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 -1.5945 10.3933 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4269 1.0847 6.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 1.5630 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 1.5456 -2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 0.1082 -2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 1.3800 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 2.8175 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 0.1255 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 1.5630 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -0.4172 5.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -0.6409 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3732 -3.4120 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5985 -3.8426 -2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9676 -2.9035 -3.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 -1.0737 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1133 -2.9293 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 -1.9240 3.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9038 -1.6693 5.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5427 -1.4296 7.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3683 -3.1581 8.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7442 -3.4180 6.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2573 0.3188 6.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3447 1.0622 6.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 2.0647 6.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 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 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 23 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 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 M CHG 4 20 1 22 -1 33 1 35 -1 M END > ZINC03130364 $$$$ ZINC03143813 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -6.6279 -8.7797 6.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4889 -8.2513 4.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7411 -6.9051 4.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1438 -6.0946 5.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2871 -6.6289 6.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0292 -7.9711 7.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7914 -5.6163 8.1896 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5994 -6.3825 3.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5089 -5.6107 3.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5269 -5.4636 4.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 -4.6787 3.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2832 -4.0384 2.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2618 -4.1826 1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3787 -4.9649 1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1283 -3.5532 0.3915 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0748 -2.7139 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7993 -3.2321 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 -2.3839 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 -1.0003 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 -0.4833 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2738 -1.3382 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 -0.0877 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 -0.5391 -0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 1.2463 -0.2619 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 2.1077 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 1.6815 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 2.5283 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 3.8209 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 4.2476 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 3.3941 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4614 4.7332 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3326 5.8574 -0.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 4.3202 0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 -4.5236 4.8152 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3945 -3.8322 4.5947 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 -5.0874 5.8884 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.4276 -9.8267 6.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1800 -8.8850 3.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3455 -5.0475 5.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1419 -8.3872 8.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6296 -5.9635 4.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 -3.4257 2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1436 -5.0748 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 -4.3014 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 -2.7871 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3613 0.5853 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2663 -0.9396 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8679 1.6068 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 0.6839 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 2.1956 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 5.2458 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 3.7231 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7655 3.4234 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4246 4.9198 -0.0219 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 37 1 0 0 0 0 2 3 2 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 40 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 41 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 42 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 43 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 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 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 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 48 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 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 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 51 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC03143813 $$$$ ZINC03144862 -OEChem-08230709443D 52 54 0 0 0 0 0 0 0999 V2000 3.7510 3.4701 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 4.2290 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 3.5384 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 4.2509 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 5.6321 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 6.3085 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 5.6042 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1123 6.5369 -0.1838 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2939 7.6644 -0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2258 6.4018 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 3.5876 -0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 2.0684 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 1.4296 -0.1081 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 0.0313 -0.0223 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0968 -0.6316 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1425 -0.0151 -0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 -2.0925 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 -2.7810 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 -4.1973 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 -5.0817 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8376 -6.4277 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 -6.8507 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 -5.3120 -0.1382 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 -2.7813 0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 -2.5467 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0802 -1.6777 1.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5065 -3.3460 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7723 -4.2655 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9320 -5.0118 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8355 -4.8432 1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5809 -3.9294 2.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4225 -3.1805 2.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 3.2239 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4814 4.0858 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 2.5519 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 8.1113 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 6.6506 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0483 7.3189 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 5.7926 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 3.4496 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 1.5217 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 -0.4597 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -2.2477 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -4.7193 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6324 -7.1443 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 -7.8608 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5079 -3.4272 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0696 -4.3954 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1369 -5.7265 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7438 -5.4272 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2905 -3.8023 2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2249 -2.4676 2.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 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 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 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 41 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 43 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 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 22 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > ZINC03144862 $$$$ ZINC03146877 -OEChem-08230709443D 55 59 0 0 0 0 0 0 0999 V2000 0.3085 1.9787 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 2.5074 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 1.6663 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 0.2964 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 -0.2324 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 0.6088 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 -0.7758 -0.0595 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9679 -0.0518 0.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -2.0269 0.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3247 -1.0267 -1.6405 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7827 0.0309 -2.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1441 -0.1884 -3.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5801 0.8075 -4.5062 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 2.0369 -3.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 3.1148 -4.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2385 4.3542 -4.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8828 4.5699 -2.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4312 3.5470 -2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3211 2.2560 -2.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 1.2339 -1.8843 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 -1.4600 -4.3073 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2809 -1.6596 -5.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9482 -0.6692 -6.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -0.8621 -7.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7623 -2.0559 -8.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0903 -3.0499 -7.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -2.8507 -6.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0195 -2.2682 -9.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5949 -3.4598 -10.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8287 -3.6569 -11.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5004 -2.6646 -12.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9318 -1.4735 -12.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6914 -1.2742 -10.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7425 -2.8645 -13.8733 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 2.6360 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7252 3.5777 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 2.0794 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 -1.3027 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8682 0.1957 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 -1.9134 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4225 2.9619 -5.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5939 5.1810 -4.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9665 5.5615 -2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1584 3.7285 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7948 -2.2105 -3.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5024 0.2537 -6.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9368 -0.0908 -8.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 -3.9755 -7.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1043 -3.6203 -5.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8539 -4.2293 -9.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2707 -4.5815 -11.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6779 -0.7037 -12.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2496 -0.3486 -10.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5140 -2.1724 -14.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1393 -3.6954 -14.1783 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 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 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 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 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 41 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 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 45 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 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 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 48 1 0 0 0 0 27 49 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC03146877 $$$$ ZINC03186728 -OEChem-08230709443D 64 65 0 0 0 0 0 0 0999 V2000 -1.1060 3.7432 -14.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2499 3.8780 -13.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 5.3576 -13.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 3.2741 -14.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2123 3.1370 -12.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3593 1.6339 -12.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 1.3335 -13.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 1.1884 -13.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 0.8882 -11.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 1.5856 -10.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4413 0.9044 -9.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 -0.4807 -9.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 -1.1777 -10.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -0.4919 -11.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 -2.6549 -10.2962 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3172 -3.2663 -11.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 -3.2591 -9.2589 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5950 -1.1532 -8.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 -0.3702 -6.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 -1.2807 -5.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 -2.4818 -5.8065 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 -0.7601 -4.4697 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6472 -1.6066 -3.3723 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9693 -1.0677 -2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 0.2535 -1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 -1.9621 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3683 -1.8812 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5628 -2.7162 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 -3.6363 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -3.7246 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 -2.8943 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 -2.9817 -1.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7130 -2.6349 1.5755 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9025 3.9657 -13.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 4.4425 -15.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 2.7252 -14.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 5.4537 -13.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 5.8855 -14.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 5.7878 -13.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 2.2744 -15.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4845 3.9034 -15.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 3.2144 -14.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 3.3329 -12.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 3.4841 -11.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 0.3778 -12.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 1.2860 -14.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 2.1226 -12.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 1.6005 -13.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 1.5474 -14.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7087 0.1000 -13.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 2.6638 -10.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 1.4496 -8.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4234 -1.0343 -12.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 0.2063 -7.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 0.3091 -6.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 0.2005 -4.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 -2.5672 -3.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 0.9004 -2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 0.6762 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1288 -1.1656 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7421 -4.2854 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6579 -4.4421 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 -3.6083 -2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6719 -2.0102 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 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 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 53 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 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 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03186728 $$$$ ZINC03187909 -OEChem-08230709443D 56 60 0 0 0 0 0 0 0999 V2000 6.5410 -1.4710 -4.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5359 -1.0997 -2.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4605 -1.3614 -2.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3393 -2.0133 -2.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3443 -2.3905 -3.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4705 -2.1050 -4.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 -3.0134 -4.4548 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 -3.2704 -3.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2276 -2.8927 -2.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 -2.2758 -1.8070 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 -3.1690 -1.5443 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 -2.7294 0.0522 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 -3.1854 0.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1551 -3.1196 0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -0.9689 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 -0.2469 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 1.1341 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 1.7939 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 1.0708 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 -0.3102 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 3.5284 0.2515 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 -3.9147 -4.2369 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 -4.1902 -5.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -3.3239 -6.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 -3.5994 -7.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 -4.7351 -8.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -5.5980 -7.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4305 -5.3271 -6.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 -5.0028 -9.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1974 -4.7043 -10.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 -4.2021 -9.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4537 -3.8934 -10.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5256 -4.0960 -11.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -4.6041 -12.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2686 -4.9074 -11.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7018 -3.7880 -12.3887 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4055 -1.2531 -4.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3964 -0.5977 -2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4701 -1.0677 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4877 -2.3867 -5.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 -3.6198 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 -0.7621 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 1.6981 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 1.5853 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 -0.8748 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3908 -4.1742 -3.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1892 -2.4373 -6.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 -2.9285 -8.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -6.4820 -7.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 -5.9989 -5.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 -4.0484 -8.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3059 -3.4984 -9.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 -4.7623 -13.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5841 -5.3025 -12.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7516 -3.9294 -13.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4674 -3.4332 -11.9104 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 37 1 0 0 0 0 2 3 2 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 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 40 1 0 0 0 0 7 8 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 11 12 1 0 0 0 0 11 41 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 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 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 44 1 0 0 0 0 20 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 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 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 36 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC03187909 $$$$ ZINC03204396 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 3.5050 0.0496 9.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 -0.9836 8.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5428 -2.1472 9.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1675 -3.2352 9.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5841 -4.3116 9.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3827 -4.3524 11.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7996 -5.4577 11.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5905 -5.4686 13.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -4.3979 13.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5498 -3.3103 13.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 -3.2629 11.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 -2.1570 11.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3150 -0.9678 7.4542 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8990 0.1332 6.6942 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1035 0.1485 5.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6488 -0.7930 4.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 1.3104 4.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0385 2.3935 5.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 3.4746 4.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 3.4895 3.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 2.4170 2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 1.3293 3.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 2.4430 0.6962 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 1.5657 0.4373 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 3.8099 0.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 1.7645 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 2.3422 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 3.7227 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 4.2906 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 3.4866 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 2.1120 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 1.5366 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1585 -0.1896 0.1697 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3411 0.0373 10.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1843 0.8983 8.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3216 -3.2130 7.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0664 -5.1383 9.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2843 -6.2948 11.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9120 -6.3202 13.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8131 -4.4320 14.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 -2.4878 13.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8457 -1.3205 11.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7501 -1.7191 7.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 0.8846 7.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8732 2.3851 6.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 4.3131 4.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 4.3403 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 0.4944 2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 0.9660 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 4.3515 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 5.3641 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 3.9337 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1161 1.4872 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 36 1 0 0 0 0 5 6 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 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 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 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 M END > ZINC03204396 $$$$ ZINC03204965 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 5.5188 -3.5266 7.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1685 -3.2607 9.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5543 -2.1382 9.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4064 -2.3099 10.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8626 -1.5260 12.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 -1.9836 13.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4360 -3.2202 13.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9765 -4.0061 12.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9686 -3.5612 11.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4225 -4.1065 10.1121 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8563 -4.9702 10.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 -0.9818 8.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3146 -0.9671 7.4542 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 0.1338 6.6942 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1032 0.1490 5.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6488 -0.7930 4.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 1.3105 4.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0383 2.3938 5.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 3.4747 4.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 3.4896 3.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 2.4170 2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 1.3294 3.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 2.4430 0.6962 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 1.5657 0.4373 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 3.8099 0.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 1.7645 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 2.3422 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 3.7227 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 4.2906 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 3.4866 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 2.1120 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 1.5366 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1585 -0.1896 0.1697 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5195 -3.1473 7.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 -4.5997 7.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 -3.0249 6.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 -0.5634 11.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 -1.3777 14.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 -3.5693 14.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4057 -4.9667 12.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 -0.1452 9.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4636 0.8852 7.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 2.3855 6.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 4.3134 4.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 4.3404 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 0.4944 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 0.9660 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 4.3515 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 5.3641 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 3.9337 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1161 1.4872 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 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 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 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 41 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 42 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 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 M END > ZINC03204965 $$$$ ZINC03213034 -OEChem-08230709443D 57 59 0 0 0 0 0 0 0999 V2000 11.4640 0.9804 -7.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7191 1.6967 -6.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4983 2.2672 -5.8042 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5511 2.9439 -4.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4030 3.5233 -4.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4593 4.2103 -2.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6584 4.3207 -2.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8052 3.7490 -2.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7531 3.0562 -3.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7268 5.1976 -0.7029 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5675 6.0180 -0.6535 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0407 5.7284 -0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5688 4.0815 0.5102 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4044 3.3285 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4824 1.9536 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3321 1.2056 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 1.8279 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0091 3.2081 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1632 3.9511 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 1.0293 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9158 -0.1721 1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 1.6306 0.8379 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 0.8719 0.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 1.4530 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1246 0.6852 0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0786 1.2861 0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 0.4881 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 -0.9081 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4016 -1.6486 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 -1.0137 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7063 0.3673 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5557 1.1222 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 2.6001 0.9803 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7085 3.1549 1.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6369 3.2609 0.7718 O 0 5 0 0 0 0 0 0 0 0 0 0 10.7276 0.1906 -7.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0874 1.6950 -8.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3951 0.5452 -7.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4554 2.4865 -6.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0956 0.9821 -5.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4662 3.4376 -4.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5657 4.6612 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7416 3.8407 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6482 2.6060 -4.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2885 3.9530 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4468 1.4736 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3933 0.1391 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0466 3.6911 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1061 5.0179 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 2.5886 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 2.5197 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 -0.3815 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1378 2.3528 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2848 -1.4049 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 -2.7269 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5347 -1.5992 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6688 0.8554 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 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 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 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 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 45 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 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 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 48 1 0 0 0 0 19 49 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 50 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M CHG 2 33 1 35 -1 M END > ZINC03213034 $$$$ ZINC03213055 -OEChem-08230709443D 60 63 0 0 0 0 0 0 0999 V2000 5.6850 15.3499 -8.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3589 15.8832 -6.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2513 15.1594 -6.4225 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8312 15.5114 -5.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 14.8502 -4.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 15.2097 -3.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 16.2274 -2.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0399 16.8916 -3.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 16.5322 -4.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 16.6834 -1.0345 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 16.1758 -0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 18.0618 -0.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 15.8615 0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 14.4711 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 13.7681 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 12.3921 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3436 11.7002 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 12.4090 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 13.7850 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 10.2252 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 9.6099 0.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1613 9.5596 0.0778 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1507 8.1587 0.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 7.4695 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 8.1445 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 5.9890 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 5.2836 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 3.9261 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 3.2075 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 1.8026 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 1.1349 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 1.8235 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 3.1840 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 3.9083 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 5.3115 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 15.9020 -8.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 14.2920 -8.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8180 15.4757 -9.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 16.9411 -7.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2259 15.7574 -6.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2602 14.0555 -5.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 14.6950 -2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5355 17.6894 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3056 17.0484 -4.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 16.3499 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 14.3031 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4890 11.8473 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 11.8773 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 14.3332 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3256 10.0504 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 7.6678 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2029 9.2244 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 7.6111 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 5.8284 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 3.3980 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8695 1.2547 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 0.0550 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 1.2695 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 3.7047 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 5.8580 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 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 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 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 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 45 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 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 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 48 1 0 0 0 0 19 49 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 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 35 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC03213055 $$$$ ZINC03213161 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -8.3318 5.3005 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3428 6.1679 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1685 7.5314 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9763 8.0312 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9649 7.1571 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1438 5.7948 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7968 9.4112 0.2055 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5435 9.9655 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3491 11.2584 0.1409 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1432 11.7913 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1316 11.0310 0.7175 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3262 9.7387 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5302 9.2046 0.7833 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 8.9470 1.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4610 7.6923 1.6145 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4383 6.9240 2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 5.5964 2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5602 4.7867 2.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7656 3.4216 2.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0466 2.8474 2.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2308 1.5181 3.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 0.7308 3.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 1.2814 3.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 2.6070 3.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 0.4260 4.0921 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0087 -0.8539 4.3267 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 0.9448 4.2624 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.9409 13.1352 0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7030 13.7203 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 13.2615 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 13.8386 1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 14.8785 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 15.3411 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2306 14.7652 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4706 4.2347 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2695 5.7786 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9586 8.2083 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0383 7.5423 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3563 5.1147 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5523 9.9793 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3923 9.3360 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 7.3571 2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6179 5.1632 2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 5.2198 2.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 3.4579 2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2064 1.0762 2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 -0.3198 3.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 3.0325 3.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6575 13.6730 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3122 12.4519 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 13.4799 2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 15.3306 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 16.1534 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 15.1272 -1.2685 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 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 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 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 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 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 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 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03213161 $$$$ ZINC03232451 -OEChem-08230709443D 50 53 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 -1.2071 1.7307 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2365 3.1345 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 3.8404 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4086 5.2053 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 5.8592 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 5.1979 0.0318 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 3.8629 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 3.1564 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1886 1.7775 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 4.0303 -0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 2.7196 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3592 3.3389 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9777 3.6235 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2329 4.1956 -1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8838 4.4768 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2565 4.1818 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9988 3.6150 1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2310 5.0846 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7953 5.3288 0.9897 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8339 5.3681 -1.2309 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 5.9442 -1.2401 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6917 6.2174 -2.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0354 6.8235 -2.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6831 7.1101 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9424 7.6718 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5645 7.9639 -2.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9221 7.6866 -3.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6621 7.1183 -3.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5350 7.9747 -4.7743 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8038 8.5224 -2.3956 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 -2.1306 1.1706 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3994 3.3170 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3247 5.7772 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 6.9390 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 1.2355 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 2.0968 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 2.1070 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4748 3.4014 -2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7126 4.4217 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7544 4.3972 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5121 3.3866 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3837 5.1733 -2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1904 6.0005 -3.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1993 6.8879 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4438 7.8891 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1634 6.9022 -4.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3491 8.8633 -5.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7995 9.4894 -2.3890 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 32 1 0 0 0 0 2 3 2 0 0 0 0 2 33 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 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 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 1 0 0 0 0 12 38 1 0 0 0 0 12 39 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 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 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 42 1 0 0 0 0 18 43 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 44 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 29 2 0 0 0 0 24 25 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 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > ZINC03232451 $$$$ ZINC03234542 -OEChem-08230709443D 60 63 0 0 0 0 0 0 0999 V2000 2.4889 -1.0000 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 0.3260 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 0.9301 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1301 0.1147 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3867 0.6833 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 2.0594 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 2.8735 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 2.3166 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 2.6741 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6006 2.2475 1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 2.8716 1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8151 2.3973 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1165 2.8238 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 2.1998 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 1.1445 0.2113 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7562 0.5731 0.1603 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8456 1.3637 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7191 2.5730 0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1914 0.7620 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3388 -0.6279 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5953 -1.1862 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7197 -0.3682 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5765 1.0164 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3224 1.5807 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9882 -0.9353 -0.1121 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9605 -0.9102 1.2282 S 0 0 0 0 0 0 0 0 0 0 0 0 13.1537 -1.5976 0.8773 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9644 0.4295 1.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1661 -1.8800 2.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3483 -3.1875 2.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6057 -3.7451 3.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7171 -2.9680 4.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9181 -1.3935 3.6466 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4742 -1.4405 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6159 -1.6335 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -0.9597 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 0.0527 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 3.9471 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7214 2.9531 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8157 3.7603 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 1.1613 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 2.5854 2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9101 3.9579 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4941 2.5677 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8095 2.8419 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9015 1.3111 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0301 3.9101 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6997 2.4860 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2230 2.5037 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8071 1.1135 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 2.1092 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 -0.3915 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4672 -1.2629 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7096 -2.2601 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4506 1.6484 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2120 2.6549 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3036 -1.3457 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0634 -3.7846 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7318 -4.7844 4.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0608 -3.2317 5.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 15 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 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 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 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 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 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 33 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 M END > ZINC03234542 $$$$ ZINC03236973 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -8.3548 21.4633 2.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9943 20.4127 1.9188 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4853 19.1618 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3908 18.9530 2.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8688 17.6865 3.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4400 16.6103 2.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5395 16.8225 1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0596 18.0975 1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0974 15.7800 0.8629 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8816 15.2496 2.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7806 14.7104 3.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4607 14.5303 1.4142 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9320 13.2420 1.5678 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5254 12.5472 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6174 13.0383 -0.6212 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9675 11.1877 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5455 10.4654 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0255 9.1974 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9217 8.6416 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 9.3500 2.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8601 10.6210 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3526 7.2560 1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5603 7.3633 1.3469 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 5.6529 1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 5.0894 1.7009 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1545 3.7513 1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3488 3.0226 2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3285 1.6549 2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1452 0.9392 1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 1.6197 1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 2.9894 1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 4.2426 1.4573 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.8586 22.4074 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4069 21.2498 3.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3109 21.5339 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9476 19.7854 3.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0176 17.5276 3.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9102 18.2640 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8054 15.3351 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1869 15.2288 4.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2924 13.7556 3.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5341 14.9222 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8586 12.8501 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6257 10.8983 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 8.6376 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2638 8.9086 3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 11.1748 2.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5704 6.6652 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8024 6.7800 1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 3.5495 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 1.1223 2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 -0.1384 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 1.0766 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 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 7 2 0 0 0 0 6 10 1 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 39 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 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 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 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 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 32 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 M END > ZINC03236973 $$$$ ZINC03243504 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 5.5012 -0.3803 -1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 -1.4095 -2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -2.0471 -3.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 -2.9877 -4.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9121 -3.2473 -3.3979 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6219 -2.6199 -2.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4360 -1.7118 -1.7497 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -2.9161 -1.6153 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 -2.4424 -0.0439 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 -2.8441 0.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 -2.8640 0.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 -0.6806 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 -0.0003 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 1.3807 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 2.0861 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 1.4000 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 0.0189 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1618 3.4852 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 4.1448 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 3.5290 1.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 5.6473 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 6.2321 1.1880 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4344 7.9827 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 8.5692 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 9.9158 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 10.7405 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 12.1365 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 12.9072 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3473 12.3331 1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4368 10.9850 1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 10.1564 1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4649 8.7618 1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 -3.7062 -5.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2464 0.6061 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 -0.3832 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5315 -0.6192 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8364 -1.8157 -4.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -3.4011 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9134 -0.5495 -0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 1.9114 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2941 1.9457 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3118 -0.5153 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 3.9805 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8868 6.0828 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 5.9472 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 7.9419 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 10.3527 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3844 12.5960 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 13.9799 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1403 12.9674 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2950 10.5538 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3112 8.3031 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9580 -3.1417 -6.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 -3.7967 -5.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9102 -4.6998 -5.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 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 6 7 1 0 0 0 0 6 8 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 11 2 0 0 0 0 9 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 40 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 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 23 32 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC03243504 $$$$ ZINC03249368 -OEChem-08230709443D 56 58 0 0 0 0 0 0 0999 V2000 -0.7645 3.6988 1.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 3.3003 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 3.9590 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 3.7639 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 1.8021 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 0.9911 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 -0.3814 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 -0.9503 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5113 -0.1275 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 1.2435 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5398 -2.4228 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 -3.2071 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 -2.9892 0.2064 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9581 -4.3819 0.1627 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -4.9290 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1703 -4.2138 0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 -6.3955 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2119 -7.2192 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 -8.5868 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 -9.1503 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7546 -8.3328 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 -6.9645 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 -10.5326 -0.0887 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 -11.3530 1.2517 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 -12.7322 0.9095 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4607 -10.6822 1.7099 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 -11.1437 2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 -11.9545 2.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 -11.5848 3.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 -10.4223 4.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 -9.8125 3.6745 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 3.3685 2.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 4.7824 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 3.2295 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 3.6751 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 5.0426 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 3.6287 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 3.2946 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 4.8475 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 3.4800 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 1.4330 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 -1.0136 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -0.5625 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2325 1.8818 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4258 -4.2807 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5231 -2.7687 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 -2.4186 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -4.9524 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 -6.7828 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -9.2236 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7389 -8.7730 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4891 -6.3308 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 -11.0163 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 -12.8759 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -12.2129 4.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 -9.9813 5.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 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 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 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 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 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 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 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 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 31 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 M END > ZINC03249368 $$$$ ZINC03250406 -OEChem-08230709443D 59 63 0 0 0 0 0 0 0999 V2000 -0.8977 -5.7560 -11.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -5.5294 -12.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 -4.8690 -11.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 -4.4503 -10.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -3.7716 -9.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -3.5132 -10.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5316 -3.9391 -11.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5018 -4.6149 -12.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 -5.0275 -13.3245 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6985 -3.6925 -12.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7130 -2.9942 -11.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -3.3236 -8.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 -2.6930 -7.4144 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -2.2673 -6.0901 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.6126 -5.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8283 -1.3915 -6.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -1.1635 -4.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -0.4851 -3.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4666 -0.0683 -2.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2768 -0.3207 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -0.9971 -2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 -1.4153 -3.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0967 0.1378 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 1.4899 -0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 1.7835 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 -1.2294 1.7567 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 3.1218 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 3.8771 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0617 3.1700 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 3.7688 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 5.1521 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 5.8738 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 5.2803 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 2.6360 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4782 2.7100 -0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 -6.3507 -10.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 -4.7995 -10.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6149 -6.2906 -11.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 -4.6476 -9.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1658 -2.9849 -9.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 -4.3769 -13.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 -2.8635 -11.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3356 -2.0179 -11.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 -3.5688 -10.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 -3.5200 -7.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 -2.4436 -5.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5669 -0.2869 -3.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 0.4566 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -1.1948 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 -1.9395 -3.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 0.1431 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -0.5420 0.4941 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 -2.1412 1.1780 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 3.6074 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3131 5.6705 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 6.9526 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 5.8807 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 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 41 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 42 1 0 0 0 0 10 11 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 47 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 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 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 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 35 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 M END > ZINC03250406 $$$$ ZINC03264784 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 10.5446 2.1520 -8.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6570 1.1388 -9.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6506 0.7981 -8.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5374 1.4778 -6.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4311 2.5009 -6.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4323 2.8320 -7.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2932 3.2291 -5.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8173 3.3550 -4.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1307 2.0204 -5.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4642 1.1387 -6.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 -0.0930 -6.0855 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 -0.4087 -5.1674 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 -1.5984 -5.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -2.3977 -6.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1102 -1.9309 -4.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -3.1645 -4.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 -3.4718 -3.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 -2.5560 -2.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 -1.3244 -2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 -1.0132 -3.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -2.8697 -1.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -3.9543 -0.3293 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 -5.1060 -0.9413 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2285 -4.0119 0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -3.2604 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -2.3749 1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 -1.8308 2.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 -2.1720 2.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -3.0573 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 -3.6013 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 -1.4278 3.3930 Br 0 0 0 0 0 0 0 0 0 0 0 0 11.3299 2.4136 -9.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7518 0.6129 -10.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9577 0.0070 -8.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1289 3.6214 -7.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7297 4.2237 -5.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8167 2.6737 -4.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3332 4.0531 -5.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7358 3.7344 -3.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3563 1.7723 -4.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -0.7306 -6.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5563 0.2289 -4.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7294 -3.8754 -5.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 -4.4247 -3.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 -0.6143 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2571 -0.0594 -3.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2387 -2.4533 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 -2.1086 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0483 -1.1358 3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0093 -3.3240 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2527 -4.2932 -0.2990 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 32 1 0 0 0 0 2 3 2 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 4 10 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 35 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 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 11 12 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 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 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 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 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 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 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 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 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC03264784 $$$$ ZINC03264795 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -0.3591 3.9118 0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5516 3.2173 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 1.8409 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 1.1569 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8639 1.8629 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 3.2356 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 1.1076 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 0.3998 1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 -0.2767 2.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 -1.0086 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2940 -0.3187 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 -0.9805 -0.4472 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 -2.3782 -0.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 -3.0174 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 -2.3813 -2.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 -4.4924 -1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -5.2255 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 -6.6018 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 -7.2550 -1.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 -6.5341 -2.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3763 -5.1574 -2.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2514 -7.3757 -3.8826 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 -8.6955 -3.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 -6.5129 -4.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 -7.5103 -5.2119 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -8.2073 -5.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 -9.3345 -4.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2242 -10.0242 -4.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 -9.5876 -4.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -8.4628 -5.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 -7.7708 -5.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 -6.3580 -6.8383 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3704 4.9875 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 3.7532 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 1.2984 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 3.7824 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 1.8053 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 0.3678 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7878 1.1296 2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 -0.3523 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 0.4805 2.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 -0.9856 3.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5307 -2.0823 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 -0.4729 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -2.8858 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 -4.7166 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 -7.1705 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 -8.3325 -1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9789 -4.5957 -3.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 -7.1054 -6.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 -9.6736 -3.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 -10.9029 -3.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 -10.1263 -4.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1017 -8.1246 -6.2984 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 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 36 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 10 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 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 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 M END > ZINC03264795 $$$$ ZINC03271101 -OEChem-08230709443D 59 63 0 0 0 0 0 0 0999 V2000 6.3356 -6.4895 -1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5703 -5.3970 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 -5.6617 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -4.6621 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 -3.3968 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4087 -3.1262 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1152 -4.1329 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4749 -3.8455 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9574 -1.8458 0.1066 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -0.7371 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5031 0.6085 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4923 1.5590 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 1.0863 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 -0.6820 -0.0730 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9861 1.8213 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 3.0396 -0.1836 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 1.1767 -0.2586 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 1.9002 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4461 3.1341 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 3.8480 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 3.3464 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 2.1266 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 1.3898 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 0.0836 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4094 -0.5058 1.1584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 -0.4567 1.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7730 2.9193 -0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9164 1.0104 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4307 2.2233 0.1916 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7583 2.4435 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4362 3.6848 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8023 3.7334 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5670 2.5770 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9378 1.3461 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5698 1.2868 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3707 -0.0224 0.2727 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9588 -7.0175 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6348 -7.1891 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -6.0519 -2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8988 -6.6514 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 -4.8721 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 -2.6177 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2407 -4.0411 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6421 -4.4869 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8008 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9138 -1.7367 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7837 0.2085 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4294 3.5337 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6719 4.8052 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6729 3.9147 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5913 1.7406 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 0.0135 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 -1.3158 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0501 3.5639 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6918 3.2246 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8707 4.6039 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2952 4.6939 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6427 2.6375 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5193 0.4370 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 42 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 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 47 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 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 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 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 36 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 M END > ZINC03271101 $$$$ ZINC03275206 -OEChem-08230709443D 58 60 0 0 0 0 0 0 0999 V2000 12.4939 -6.8990 -3.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5329 -7.7925 -2.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1523 -8.1385 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2741 -9.0795 -3.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2310 -7.0642 -2.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4862 -6.6480 -3.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2925 -5.9801 -2.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8412 -5.7271 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5931 -6.1407 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7831 -6.8136 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 -5.0703 -1.4372 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 -4.8446 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 -4.1089 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7626 -4.8200 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 -4.1529 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 -2.7571 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7339 -2.0457 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9343 -2.7254 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -2.0356 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 -2.6579 -0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 -0.6880 -0.0133 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 -0.0155 1.2944 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 2.0134 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 3.4111 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 4.0818 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7221 3.3745 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7129 1.9840 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 1.2988 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4939 -0.0602 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8869 1.2954 0.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9051 4.0439 0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6782 -5.9821 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4355 -7.4258 -3.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0526 -6.6525 -3.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4676 -8.7750 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0939 -8.6653 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3366 -7.2216 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8328 -8.8330 -3.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2157 -9.6063 -3.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5894 -9.7160 -2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8382 -6.8448 -4.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7110 -5.6555 -3.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2461 -5.9409 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3663 -7.1403 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0212 -4.2478 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1522 -5.8012 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 -5.8999 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 -4.7091 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7233 -0.9658 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8643 -2.1763 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0581 -0.1916 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 1.8470 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 3.9654 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5407 5.1617 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 -0.4583 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2216 1.0917 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2427 4.2325 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 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 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 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 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 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 50 1 0 0 0 0 18 51 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 52 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > ZINC03275206 $$$$ ZINC03278692 -OEChem-08230709443D 55 58 0 1 0 0 0 0 0999 V2000 -9.2715 -10.5265 -2.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3098 -9.3980 -1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9474 -9.6392 -1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0616 -8.6105 -1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5425 -7.3242 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9183 -7.0889 -1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7931 -8.1254 -1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5991 -6.2171 -0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8891 -5.0576 -0.4342 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8292 -4.3360 -0.3484 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7987 -4.9876 -0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2513 -6.2079 -1.2531 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5185 -7.2103 -1.8224 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 -4.3993 -0.9385 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 -2.7545 -0.2117 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1217 -2.2122 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 -2.8931 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 -1.9982 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -2.5994 -0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 -0.6537 -0.2097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 0.0428 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -0.4063 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 0.2808 -0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5763 1.4200 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5136 1.8689 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3155 1.1827 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 2.0966 -0.1732 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0463 2.8847 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 3.0572 -2.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 3.8636 -3.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6384 4.4898 -3.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 4.3147 -2.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2802 3.5140 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5399 -11.0074 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1695 -10.1328 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8006 -11.2556 -2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5765 -10.6349 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9984 -8.8002 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2970 -6.0968 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8578 -7.9439 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 -7.8834 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 -7.6570 -2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9793 -3.4354 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8782 -1.9026 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 -3.4402 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 -0.1682 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 -1.2954 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 -0.0686 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 2.7556 1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 1.5326 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1528 2.5650 -2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 4.0017 -4.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8695 5.1166 -4.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5336 4.8047 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0108 3.3776 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 40 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 14 1 0 0 0 0 12 13 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 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 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 46 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 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 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 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC03278692 $$$$ ZINC03278695 -OEChem-08230709443D 55 58 0 1 0 0 0 0 0999 V2000 8.1413 -0.6934 -6.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 -0.4623 -5.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 -0.8559 -5.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 -0.6468 -5.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7909 -0.0367 -3.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0683 0.3628 -3.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1457 0.1431 -4.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 0.1910 -3.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4451 -0.3577 -3.1194 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 0.0634 -2.1775 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 0.9071 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 1.0224 -1.9146 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 1.7995 -1.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6914 1.7400 0.0063 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 1.0875 0.0189 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0348 -0.0020 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 1.5634 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7172 1.5819 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 2.6115 1.7829 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 0.8799 1.7492 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3435 1.2716 2.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 1.9780 3.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 2.3691 5.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 2.0456 5.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2506 1.3348 4.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6684 0.9485 3.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0858 2.4257 6.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4334 3.7311 6.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 4.6525 5.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4636 5.9780 5.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1407 6.3889 6.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4647 5.4739 7.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1129 4.1461 7.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2756 0.1719 -7.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0386 -0.8394 -5.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9636 -1.5800 -7.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5586 -1.3283 -6.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6247 -0.9543 -5.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2135 0.8392 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1352 0.4484 -4.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1617 1.2935 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1851 2.1487 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 1.2058 -2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 1.1705 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 2.6529 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 0.1036 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5713 2.2253 3.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6141 2.9230 5.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2811 1.0839 4.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2434 0.3956 2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5719 4.3328 4.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2114 6.6948 5.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4166 7.4266 7.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9936 5.7974 8.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3662 3.4318 8.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 40 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 14 1 0 0 0 0 12 13 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 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 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 46 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 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 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 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC03278695 $$$$ ZINC03283466 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -2.8723 -0.1498 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 -0.9080 -1.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 -0.2578 -2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7909 1.0807 -2.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 1.7416 -3.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4303 1.0730 -3.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 -0.2600 -3.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5236 -0.9377 -2.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -2.3655 -2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 -3.1180 -1.4354 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 -4.3100 -1.2853 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 -4.3895 -1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 -3.1556 -2.2527 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -2.7840 -2.8418 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4755 -5.8205 -1.7722 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 -7.0086 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 -8.3456 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 -8.4818 -1.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -9.3900 -0.3074 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 -10.6580 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 -10.7771 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 -12.0292 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 -13.1661 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 -13.0574 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -11.8045 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 -11.6624 -0.2495 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 -11.1922 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 -11.1499 2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 -10.7750 3.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 -10.4532 4.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4795 -10.5001 3.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -10.8682 1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2804 0.2288 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6106 -0.7869 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 0.6872 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 1.6074 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 2.7851 -3.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 1.5968 -3.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 -0.7782 -3.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6035 -2.4430 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 -3.5455 -3.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1109 -6.6532 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4584 -7.1124 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 -9.2637 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 -9.8917 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0550 -12.1199 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 -14.1418 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 -13.9473 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 -11.4054 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 -10.7373 4.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -10.1650 5.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4904 -10.2482 3.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 -10.9046 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 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 7 2 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 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 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 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 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 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC03283466 $$$$ ZINC03289743 -OEChem-08230709443D 57 59 0 0 0 0 0 0 0999 V2000 -2.2612 -4.8011 -6.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6764 -4.0054 -5.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 -4.9678 -4.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0774 -5.7568 -4.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 -5.9370 -3.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 -4.1840 -3.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1702 -4.8448 -2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 -4.1287 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 -2.7451 -0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0432 -2.0849 -2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 -2.8053 -3.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 -2.0384 0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 -0.6848 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 -0.0940 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3505 1.2808 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 2.0721 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 1.4804 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 0.1055 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 3.4671 -0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 4.0841 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 3.4411 1.6834 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 5.5731 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5739 6.0980 2.0310 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 7.8272 1.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 8.6246 2.4691 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 11.6179 2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4943 9.9511 2.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1978 10.6738 2.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7303 10.4860 1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 9.6300 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9218 8.3228 0.7126 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 10.1258 -0.6137 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 -5.3632 -6.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0177 -5.4916 -6.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 -4.1155 -7.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 -3.4433 -4.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 -3.3149 -5.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 -6.4424 -4.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 -6.3237 -5.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8339 -5.0663 -5.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 -5.3749 -3.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 -6.5039 -4.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 -6.6226 -3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 -5.9217 -2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1941 -4.6453 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1285 -1.0083 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 -2.2916 -3.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0733 -0.7096 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 1.7403 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 2.0955 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 -0.3548 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 3.9888 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 6.0857 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 5.8214 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 11.5443 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 11.0746 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 9.5253 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 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 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 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 46 1 0 0 0 0 11 47 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 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 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 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 24 31 2 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 55 1 0 0 0 0 29 30 2 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > ZINC03289743 $$$$ ZINC03293593 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -2.9969 7.6090 -10.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0314 6.7072 -9.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6566 5.7909 -8.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6073 4.9606 -8.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9386 5.0490 -8.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3080 5.9729 -9.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3541 6.7985 -10.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8181 7.9509 -11.2229 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.8737 4.2333 -7.9222 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2185 4.3797 -8.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 4.0306 -7.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 4.3314 -6.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6338 5.3725 -6.3387 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9072 3.3742 -5.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5557 4.0566 -4.1212 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 2.7716 -2.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0714 1.6628 -2.8631 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.9503 -1.8727 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 1.5607 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4748 2.7410 -1.9006 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 3.6919 -1.5882 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 1.0564 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6614 1.5347 1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2428 2.6684 1.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8804 3.1298 2.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 2.4532 3.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 1.2754 2.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 0.8097 1.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 -0.3689 1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2519 -1.0453 1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -0.5876 2.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4711 0.5494 3.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 7.1255 -11.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 8.5510 -10.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2027 7.8028 -9.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6234 5.7219 -8.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3399 6.0466 -9.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2590 4.1841 -9.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8608 3.6714 -7.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5615 5.3954 -8.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6748 3.1705 -7.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 2.4180 -5.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 3.2272 -4.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 3.5150 -2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 4.6169 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 -0.0334 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0589 1.4356 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5927 3.2214 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 4.0349 3.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 2.8201 4.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 -0.7356 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6005 -1.9507 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7170 -1.1438 3.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 0.8918 4.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 11 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 37 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 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 44 1 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 22 47 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 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > ZINC03293593 $$$$ ZINC03293596 -OEChem-08230709443D 59 62 0 0 0 0 0 0 0999 V2000 -5.9715 7.5192 -14.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0723 8.1646 -13.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6594 7.1494 -12.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7602 7.7948 -11.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3534 6.7949 -10.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0304 6.7058 -9.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 5.7904 -8.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6067 4.9590 -8.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 5.0470 -8.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3041 5.9687 -9.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 4.0306 -7.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 4.3349 -6.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 5.3781 -6.3295 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 3.3789 -5.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 4.0661 -4.1057 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 2.7818 -2.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 1.6705 -2.8505 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 0.9594 -1.8578 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 1.5732 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5005 2.7543 -1.8789 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 3.7085 -1.5611 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 1.0716 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 1.5474 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 2.6826 1.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 3.1417 3.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9885 2.4614 3.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 1.2820 2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 0.8186 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 -0.3616 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2849 -1.0418 1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 -0.5863 2.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 0.5522 3.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9443 7.2015 -15.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6328 6.6539 -14.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2657 8.2425 -15.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0996 8.4823 -13.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4111 9.0299 -13.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6322 6.8317 -12.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3206 6.2841 -12.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7874 8.1125 -10.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0990 8.6601 -11.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2904 7.3529 -10.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6211 5.7215 -8.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6757 4.3988 -8.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3367 6.0410 -9.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6703 3.1680 -7.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 2.4238 -5.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 3.2288 -4.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 3.5347 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 4.6323 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -0.0181 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 1.4544 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 3.2386 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 4.0481 3.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 2.8266 4.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 -0.7266 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 -1.9483 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 -1.1454 3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0266 0.8929 4.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 4 41 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 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 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 47 1 0 0 0 0 14 48 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 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 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 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > ZINC03293596 $$$$ ZINC03294853 -OEChem-08230709443D 56 59 0 0 0 0 0 0 0999 V2000 -6.3755 7.0593 -12.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7602 7.7948 -11.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7885 8.7633 -10.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3534 6.7949 -10.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0304 6.7058 -9.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 5.7904 -8.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6067 4.9590 -8.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 5.0470 -8.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3041 5.9687 -9.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 4.0306 -7.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 4.3349 -6.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 5.3781 -6.3295 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 3.3789 -5.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 4.0661 -4.1057 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 2.7818 -2.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 1.6705 -2.8505 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 0.9594 -1.8578 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 1.5732 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5005 2.7543 -1.8789 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 3.7085 -1.5611 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 1.0716 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 1.5474 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 2.6826 1.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 3.1417 3.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9885 2.4614 3.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 1.2820 2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 0.8186 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 -0.3616 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2849 -1.0418 1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 -0.5863 2.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 0.5522 3.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2523 6.5021 -11.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6697 7.7826 -13.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6429 6.3694 -12.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8834 8.3520 -11.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3502 9.2872 -9.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0827 9.4865 -11.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6653 8.2060 -10.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2904 7.3529 -10.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6211 5.7215 -8.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6757 4.3988 -8.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3367 6.0410 -9.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6703 3.1680 -7.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 2.4238 -5.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 3.2288 -4.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 3.5347 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 4.6323 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -0.0181 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 1.4544 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 3.2386 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 4.0481 3.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 2.8266 4.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 -0.7266 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 -1.9483 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 -1.1454 3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0266 0.8929 4.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 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 21 1 0 0 0 0 19 20 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 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > ZINC03294853 $$$$ ZINC03295662 -OEChem-08230709443D 59 62 0 1 0 0 0 0 0999 V2000 -6.6740 8.0603 -13.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3755 7.0593 -12.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7602 7.7948 -11.0569 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8834 8.3520 -11.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7885 8.7633 -10.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3534 6.7949 -10.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0304 6.7058 -9.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 5.7904 -8.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6067 4.9590 -8.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 5.0470 -8.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3040 5.9681 -9.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 4.0306 -7.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 4.3349 -6.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6429 5.3781 -6.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 3.3789 -5.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 4.0660 -4.1057 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 2.7818 -2.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 1.6705 -2.8505 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 0.9595 -1.8578 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 1.5733 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5005 2.7543 -1.8789 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 3.7084 -1.5611 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 1.0716 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 1.5475 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2899 2.6827 1.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 3.1418 3.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 2.4616 3.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 1.2822 2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 0.8187 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2329 -0.3615 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2849 -1.0416 1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 -0.5861 2.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 0.5524 3.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3739 8.8128 -13.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7483 8.5450 -13.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1123 7.5364 -14.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6756 6.3069 -12.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3012 6.5747 -11.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6653 8.2060 -10.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3502 9.2872 -9.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0827 9.4865 -11.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2904 7.3529 -10.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6209 5.7211 -8.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6757 4.3988 -8.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3364 6.0399 -9.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6703 3.1680 -7.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6036 2.4238 -5.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 3.2288 -4.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 3.5346 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 4.6323 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -0.0181 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 1.4544 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5459 3.2386 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 4.0482 3.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4763 2.8268 4.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 -0.7265 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 -1.9482 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 -1.1452 3.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 0.8931 4.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 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 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 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 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 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 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 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 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > ZINC03295662 $$$$ ZINC03295668 -OEChem-08230709443D 59 62 0 1 0 0 0 0 0999 V2000 -7.1083 9.8522 -11.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7885 8.7633 -10.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7602 7.7948 -11.0569 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8834 8.3520 -11.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3755 7.0593 -12.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3534 6.7949 -10.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0304 6.7058 -9.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 5.7904 -8.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6067 4.9590 -8.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 5.0470 -8.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3041 5.9687 -9.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 4.0306 -7.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 4.3349 -6.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 5.3781 -6.3295 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 3.3789 -5.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 4.0661 -4.1057 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 2.7818 -2.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 1.6705 -2.8505 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 0.9594 -1.8578 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 1.5732 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5005 2.7543 -1.8789 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 3.7085 -1.5611 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 1.0716 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 1.5474 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 2.6826 1.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 3.1417 3.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9885 2.4614 3.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 1.2820 2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 0.8186 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 -0.3616 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2849 -1.0418 1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 -0.5863 2.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 0.5522 3.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5148 9.3938 -12.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8409 10.5421 -11.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1971 10.3964 -11.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6997 8.2191 -10.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3821 9.2217 -9.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6697 7.7826 -13.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6429 6.3694 -12.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2523 6.5021 -11.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 7.3524 -10.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6211 5.7215 -8.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6757 4.3988 -8.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3367 6.0410 -9.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6703 3.1680 -7.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 2.4238 -5.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 3.2288 -4.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 3.5347 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 4.6323 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -0.0181 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 1.4544 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 3.2386 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 4.0481 3.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 2.8266 4.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 -0.7266 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 -1.9483 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 -1.1454 3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0266 0.8929 4.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 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 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 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 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 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 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 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 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > ZINC03295668 $$$$ ZINC03296055 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -5.6594 7.1494 -12.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7602 7.7948 -11.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3534 6.7949 -10.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0304 6.7058 -9.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 5.7904 -8.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6067 4.9590 -8.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 5.0470 -8.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3041 5.9687 -9.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 4.0306 -7.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 4.3349 -6.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 5.3781 -6.3295 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 3.3789 -5.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 4.0661 -4.1057 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 2.7818 -2.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 1.6705 -2.8505 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 0.9594 -1.8578 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 1.5732 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5005 2.7543 -1.8789 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 3.7085 -1.5611 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 1.0716 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 1.5474 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 2.6826 1.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 3.1417 3.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9885 2.4614 3.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 1.2820 2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 0.8186 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 -0.3616 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2849 -1.0418 1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 -0.5863 2.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 0.5522 3.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3206 6.2841 -12.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9536 7.8727 -13.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6322 6.8317 -12.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7874 8.1125 -10.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0990 8.6601 -11.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2904 7.3529 -10.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6211 5.7215 -8.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6757 4.3988 -8.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3367 6.0410 -9.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6703 3.1680 -7.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 2.4238 -5.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 3.2288 -4.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 3.5347 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 4.6323 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -0.0181 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 1.4544 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 3.2386 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 4.0481 3.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 2.8266 4.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 -0.7266 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 -1.9483 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 -1.1454 3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0266 0.8929 4.3326 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 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 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 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > ZINC03296055 $$$$ ZINC03298452 -OEChem-08230709443D 62 65 0 0 0 0 0 0 0999 V2000 -9.6694 1.0074 2.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1540 0.7094 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3435 0.0335 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7860 -0.2455 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0421 0.1553 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8541 0.8357 -1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4071 1.1179 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2045 1.8069 0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0611 1.3219 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0827 0.3113 -0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7921 2.0110 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9983 1.6850 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8147 2.3954 1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8316 3.4969 0.0028 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3351 3.0138 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9347 3.4997 -1.8491 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2615 4.4250 -2.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9734 5.4110 -3.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3061 6.3264 -4.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 6.2553 -4.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 5.2699 -3.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8808 4.3556 -2.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2793 7.1490 -5.0234 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8395 2.2716 2.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 1.4567 3.3098 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7427 3.0545 2.3943 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 2.8675 3.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 3.0526 2.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 2.8753 3.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 2.5134 5.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 2.3240 5.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 2.5035 4.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3762 1.9374 6.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 1.7739 7.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 1.7447 7.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3746 0.6977 2.1468 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0441 1.2721 -2.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1284 1.9303 3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9439 0.1869 3.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5853 1.1207 2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9268 -0.2809 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7144 -0.7778 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3902 -0.0644 -2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1934 2.6337 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8242 3.2005 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0475 5.4642 -3.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8588 7.0960 -4.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1446 5.2165 -3.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 3.5874 -2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6548 3.7477 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8498 3.3363 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 3.0212 3.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 2.3767 5.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0887 2.3597 4.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9003 2.6118 8.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4106 0.9982 8.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 1.4067 7.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8066 0.4903 2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2057 0.2148 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4211 0.4442 -2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7153 1.5742 -3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4099 2.1134 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 44 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 36 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 45 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 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 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 48 1 0 0 0 0 22 49 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC03298452 $$$$ ZINC03305903 -OEChem-08230709443D 51 53 0 0 0 0 0 0 0999 V2000 -3.6833 2.5764 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 3.1737 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 2.3504 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0769 2.8952 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2412 4.2702 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 5.0946 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 4.5443 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 6.9689 -0.0955 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 4.8087 0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1281 4.9769 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 5.5824 -0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 6.9577 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 7.5186 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0019 6.6952 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8432 5.3085 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 4.7605 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3411 7.2893 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3071 6.5697 -0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4910 8.6287 -0.3698 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7600 9.1916 -0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9151 10.5781 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8546 11.3681 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2556 11.1727 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4714 12.0817 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7213 12.6336 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7685 12.2868 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5629 11.3837 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3124 10.8203 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1106 9.9319 -1.8387 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9981 12.8338 0.5756 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 1.7679 0.3432 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.0558 2.5045 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3486 3.2110 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6463 1.5816 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 1.2804 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0053 5.1854 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 4.0072 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 5.6369 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 7.5937 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 8.5924 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6991 4.6658 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4666 3.6877 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7201 9.2029 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5309 8.6174 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9860 12.4363 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8650 10.9391 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6597 12.3528 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8871 13.3374 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3795 11.1168 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8384 10.3382 -2.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5686 12.3262 1.1689 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 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 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 36 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 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 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 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 41 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 20 1 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 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 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 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC03305903 $$$$ ZINC03306375 -OEChem-08230709443D 59 62 0 0 0 0 0 0 0999 V2000 -7.4956 3.3352 -9.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4525 3.4042 -8.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4889 2.2227 -8.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1549 3.3445 -7.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6824 4.6948 -8.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9572 5.5780 -9.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2517 6.7627 -9.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 7.0675 -9.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 6.1910 -8.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6961 4.9977 -7.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 4.1051 -6.9009 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5366 4.4476 -5.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9085 5.4811 -6.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 3.5464 -4.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1011 4.2754 -3.6412 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0639 3.0509 -2.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 1.9476 -2.3347 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4912 1.2846 -1.2706 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 1.9241 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 3.0703 -1.2493 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 4.0343 -0.8791 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 1.4797 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 2.0200 1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4904 3.1829 2.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2525 3.7015 3.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3637 3.0537 3.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7546 1.8473 3.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9831 1.3232 2.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 0.1162 1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4847 -0.5315 2.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2431 -0.0163 3.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 1.1496 3.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9952 3.3777 -10.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0526 2.4017 -9.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1821 4.1769 -9.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6842 2.3296 -8.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0268 1.2933 -8.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0693 2.2035 -9.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9092 4.1295 -7.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6331 2.3723 -7.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4227 3.4892 -6.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7242 5.3430 -10.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4687 7.4517 -10.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 7.9940 -9.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 6.4316 -7.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8529 3.2400 -6.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 2.5700 -5.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2782 3.4319 -4.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5226 3.8330 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 4.9483 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 0.3906 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 1.8565 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 3.7142 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 4.6286 4.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9421 3.4650 4.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 -0.2950 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7828 -1.4588 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1198 -0.5507 3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4923 1.5366 4.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 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 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 46 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 47 1 0 0 0 0 14 48 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 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 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 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > ZINC03306375 $$$$ ZINC03311951 -OEChem-08230709443D 65 68 0 0 0 0 0 0 0999 V2000 -1.2466 -6.6668 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 -5.4714 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -5.6281 -1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -5.4094 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 -4.2009 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 -3.8476 2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 -2.6858 2.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 -1.8661 1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 -2.2312 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9683 -3.3930 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -0.6196 2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7041 -0.4276 3.1901 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1632 0.7706 3.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9089 1.4190 2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2423 0.5591 1.3221 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7506 0.8328 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 1.4055 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 0.5635 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 1.0893 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1946 2.4567 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0983 3.2983 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 2.7726 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 3.0868 1.7852 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1794 3.5354 3.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6539 4.9634 3.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4495 5.6138 2.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3055 5.5177 4.2883 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8295 6.8051 4.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1470 7.7716 3.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6640 9.0424 3.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8703 9.3639 3.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5506 8.3922 4.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0307 7.1219 4.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4250 10.7267 3.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4748 11.0048 4.3874 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7677 11.6627 3.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 -6.7109 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -7.5857 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 -6.5552 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4382 -4.7765 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -6.5471 -1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 -5.6722 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0289 -5.2978 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 -6.3284 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 -4.5578 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 -4.4825 2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 -2.4113 3.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -1.6036 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 -3.6745 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 1.5487 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 -0.0938 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4037 -0.5048 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 0.4317 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 2.8675 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 4.3667 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0349 3.4302 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0338 2.8770 3.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4830 3.4310 4.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4099 5.0210 5.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2128 7.5236 2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1359 9.7910 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4832 8.6373 5.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5561 6.3704 5.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9302 11.4407 2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1322 12.5583 3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 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 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 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 48 1 0 0 0 0 10 49 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 1 0 0 0 0 16 50 1 0 0 0 0 16 51 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 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > ZINC03311951 $$$$ ZINC03320434 -OEChem-08230709443D 59 62 0 1 0 0 0 0 0999 V2000 3.7896 0.0948 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 0.9047 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 0.3661 0.5032 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3775 -0.7022 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9574 0.6010 1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 1.0813 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3835 2.4610 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 3.1181 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2845 2.3964 -2.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 1.0168 -2.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 0.3539 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 -1.0440 -1.2991 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 -1.7321 -2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 -1.1392 -3.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -3.2383 -2.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 -3.8626 -3.9213 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 -5.5960 -3.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9249 -6.1774 -2.5047 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0126 -7.4539 -2.6256 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4713 -7.7610 -3.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6934 -6.5886 -4.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1784 -6.4413 -5.7425 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 -9.1506 -4.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4998 -9.6263 -5.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 -9.5262 -6.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 -9.9543 -7.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 -10.4969 -6.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 -10.6224 -5.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 -10.1807 -4.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 -10.3069 -2.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6383 -10.8498 -2.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 -11.2845 -3.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 -11.1783 -4.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -0.9524 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 0.4784 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 0.1812 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 0.8182 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 1.9518 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9739 1.6694 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 0.2174 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 0.0838 2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 3.0272 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 4.1970 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9598 2.9125 -2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 0.4538 -2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 -1.5179 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 -3.6223 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 -3.5678 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4317 -6.4685 -6.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 -7.1402 -5.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 -9.8255 -3.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5755 -9.1369 -5.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 -9.1037 -6.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 -9.8590 -8.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 -10.8289 -7.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 -9.9744 -2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 -10.9456 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5919 -11.7123 -2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 -11.5197 -4.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 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 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 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 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 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 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > ZINC03320434 $$$$ ZINC03320436 -OEChem-08230709443D 59 62 0 1 0 0 0 0 0999 V2000 -8.5063 2.2286 -8.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5451 3.2202 -8.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9729 4.1592 -7.8406 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5136 3.5711 -7.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0991 5.0143 -7.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9352 5.0548 -8.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3047 5.9721 -9.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3533 6.7942 -10.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0292 6.7014 -9.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 5.7908 -8.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6067 4.9592 -8.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2291 4.0311 -7.0977 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 4.3335 -6.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 5.3751 -6.3353 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 3.3773 -5.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 4.0617 -4.1143 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 2.7777 -2.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 1.6682 -2.8559 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 0.9568 -1.8641 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 1.5685 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 2.7486 -1.8904 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 3.7006 -1.5764 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 1.0658 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 1.5442 1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 2.6787 1.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 3.1402 2.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 2.4629 3.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4098 1.2842 2.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 0.8184 1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2158 -0.3610 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2678 -1.0382 1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9043 -0.5803 2.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4927 0.5575 3.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3196 2.7742 -7.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9139 1.5597 -9.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9700 1.6455 -7.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0813 3.8033 -9.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7317 2.6747 -9.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5584 5.6024 -8.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8496 4.3665 -6.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6914 5.6832 -6.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3379 6.0469 -9.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6447 7.5105 -10.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2883 7.3447 -10.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 5.7219 -8.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6732 3.1701 -7.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6023 2.4212 -5.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7888 3.2298 -4.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 3.5244 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 4.6252 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -0.0240 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 1.4460 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5731 3.2323 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 4.0460 3.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 2.8299 4.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 -0.7278 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6143 -1.9442 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7365 -1.1371 3.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9954 0.9000 4.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 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 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 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 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 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 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > ZINC03320436 $$$$ ZINC03328164 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 -3.1832 7.7708 3.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 8.7635 4.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3469 9.0329 2.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 9.8619 2.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 10.3211 4.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 11.1631 4.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9141 11.5483 3.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 11.0878 1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 10.2496 1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 9.6678 0.2610 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 10.1695 -0.6984 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5435 9.9323 0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 8.0205 0.2632 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 7.4532 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4372 6.0529 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 5.5009 0.3944 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 6.2714 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9720 5.7070 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0406 6.5098 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8847 7.8870 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6593 8.4679 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 7.6713 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 8.2202 0.6518 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 5.2565 -0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4997 3.8922 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 2.9804 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2818 1.6320 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 1.1857 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 2.0909 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 3.4456 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8644 1.6499 -1.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 12.7006 3.2661 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.7751 7.6322 4.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8202 8.1584 3.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 6.8145 3.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 8.3376 4.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 9.6910 4.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 10.0201 5.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 11.5207 5.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 11.3866 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 7.4524 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 4.6402 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0222 6.0721 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 8.5030 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5527 9.5373 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 5.6469 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3116 3.3265 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 0.9249 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 0.1306 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 4.1518 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7383 1.6086 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 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 40 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 41 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 24 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 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 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 46 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 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC03328164 $$$$ ZINC03332357 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -4.4182 4.9379 1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 4.6539 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 4.4286 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 4.1743 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 4.1330 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 4.3599 1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 4.6198 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4824 4.8659 3.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 3.8010 0.0432 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 2.0419 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 1.2807 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4106 -0.0973 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 -0.7229 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 0.0376 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 1.4157 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -2.1218 0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 -2.8566 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 -2.3116 -0.9123 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 -4.3555 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5984 -5.0499 -1.3522 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 -6.7624 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9172 -7.2887 -0.8329 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 -8.5666 -0.9658 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 -8.9342 -1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 -7.7900 -1.7946 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 -7.7001 -2.3897 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 -10.3165 -1.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -10.6074 -3.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5284 -11.8994 -3.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 -12.9075 -2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 -12.6284 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4747 -11.3394 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 -11.0683 0.2726 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5958 6.0122 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0493 4.4322 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6570 4.5745 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 4.4560 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 4.0029 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 4.3334 2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4167 5.9312 3.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5124 4.5318 3.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 4.3128 4.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 1.7670 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4852 -0.6891 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 -0.4492 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6119 2.0070 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 -2.5614 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -4.6100 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 -4.7668 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 -7.6803 -3.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 -8.4538 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2709 -9.8223 -3.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -12.1249 -4.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6751 -13.9170 -2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 -13.4198 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 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 48 1 0 0 0 0 19 49 1 0 0 0 0 20 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 23 24 2 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 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 M END > ZINC03332357 $$$$ ZINC03364185 -OEChem-08230709443D 62 65 0 0 0 0 0 0 0999 V2000 -12.4852 14.4145 3.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2649 14.4094 2.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4801 15.6587 2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6190 14.4043 1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4873 13.1790 2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0037 11.9238 2.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2969 10.7934 1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0583 10.9180 1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5404 12.1872 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2599 13.3095 1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2954 9.7110 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7659 8.4895 0.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8294 7.6866 0.4827 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7011 8.3452 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9585 9.6560 0.6217 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0090 10.7713 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8736 11.2772 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6874 12.1650 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1936 12.3535 -2.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1123 11.5634 -2.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9232 10.9138 -1.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1476 7.6648 -0.1398 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6111 5.9254 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4035 5.1263 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3349 5.6784 -0.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5112 3.7980 -0.9478 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 3.0423 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 3.5890 -2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 2.8459 -2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 1.5409 -1.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 0.9930 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2639 1.7435 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 0.7410 -2.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 1.2173 -2.7921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -0.5154 -1.6414 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5206 14.4182 4.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0477 15.3044 4.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0443 13.5245 4.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3232 15.6551 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0426 16.5486 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5155 15.6623 2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1781 13.5143 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1814 15.2942 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4620 14.4007 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9623 11.8288 2.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7009 9.8142 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5806 12.2905 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8624 14.2922 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3720 11.5751 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0375 10.4313 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5510 12.6438 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6076 13.0037 -3.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4999 11.4678 -3.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3865 5.8365 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9881 5.5447 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3788 3.3677 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4459 4.5977 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 3.2709 -2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0619 -0.0166 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0568 1.3221 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 -1.0396 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 -0.8953 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 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 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 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 47 1 0 0 0 0 10 48 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 22 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > ZINC03364185 $$$$ ZINC03370108 -OEChem-08230709443D 62 65 0 0 0 0 0 0 0999 V2000 4.0885 -15.6746 5.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 -14.3095 5.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1139 -13.1777 6.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 -11.9251 5.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2829 -11.8010 4.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 -12.9469 3.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 -14.1935 4.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -10.4618 3.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 -10.1857 2.6673 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 -8.9200 2.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 -8.3112 3.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 -9.2697 4.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4438 -9.0836 5.0963 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3215 -6.5801 3.3486 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -6.0077 2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 -4.5106 1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0998 -3.8916 2.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 -3.8596 0.9315 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 -2.4826 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7627 -1.6841 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 -0.3276 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 0.2386 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 -0.5614 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 -1.9169 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 1.6133 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 2.4716 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 1.9803 2.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1281 2.8327 3.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 4.1717 3.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 4.6642 2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 3.8185 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 2.1528 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6997 1.4259 -1.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 1.9486 -1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2204 -16.0215 6.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2996 -16.3715 5.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -15.6181 6.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5581 -13.2751 6.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -11.0424 6.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 -12.8578 2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 -15.0809 3.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9745 -9.0138 5.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -9.8198 5.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 -6.2756 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 -6.4778 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -4.3441 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 -2.1242 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1032 0.2935 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 -0.1222 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9317 -2.5380 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8869 0.9338 2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 2.4525 4.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4409 4.8353 4.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 5.7113 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 4.2037 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 3.2175 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 0.3518 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 1.7657 -2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 1.6424 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 2.3545 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 2.4623 -2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 0.8835 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 41 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 14 1 0 0 0 0 12 13 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 46 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 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 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 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > ZINC03370108 $$$$ ZINC03377235 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 1.1965 0.6286 -6.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4922 1.1062 -7.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 1.7847 -7.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 2.0102 -6.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 1.5270 -4.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 0.8281 -5.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 1.7484 -3.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1775 2.4431 -3.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8289 2.8932 -4.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3335 2.6725 -5.8529 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1059 3.6358 -4.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7694 4.0918 -5.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9573 4.7823 -5.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4905 5.0227 -4.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8368 4.5723 -3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 3.8754 -3.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5733 4.9056 -1.4358 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 1.2584 -2.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7191 0.5606 -2.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 1.5858 -1.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.1005 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 1.6120 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 1.1128 2.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 -0.0917 3.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 -0.5518 4.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 0.1971 4.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7157 1.4041 4.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 1.8621 3.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 -0.3872 6.1543 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 -1.7991 6.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 0.2353 6.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4089 0.1973 7.4789 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 0.0930 -6.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 0.9356 -8.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 2.1491 -8.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 0.4530 -4.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 2.6363 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3542 3.9051 -6.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4720 5.1355 -6.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4205 5.5636 -4.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1425 3.5206 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 2.1427 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.0105 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 1.4650 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 2.7020 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 1.2475 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1398 -0.6750 2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -1.4949 4.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 1.9892 4.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 2.8051 2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 0.7519 7.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7254 -0.0148 8.3709 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 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 36 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 37 1 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 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 41 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 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 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 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > ZINC03377235 $$$$ ZINC03383134 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -8.7115 -4.1524 -4.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1546 -4.9295 -3.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3810 -5.5650 -3.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7880 -6.2785 -1.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9693 -6.3585 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7396 -5.7304 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3301 -5.0079 -1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0879 -4.3657 -1.9714 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4992 -3.9994 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2657 -3.4987 -0.7674 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7019 -3.1476 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 -3.2968 1.5128 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5930 -3.7916 1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1633 -4.1458 0.3645 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2787 -3.9418 2.6992 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3054 -2.5812 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3683 -1.1368 0.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -0.4718 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 -1.0824 0.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 0.9951 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 1.7123 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3636 3.0838 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1594 3.7592 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9662 3.0669 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 1.6823 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 0.9824 -0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 0.2734 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 0.1852 -2.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 -0.5114 -3.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 -1.1305 -3.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2563 -1.0495 -2.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 -0.3497 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1672 -4.8124 -4.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5850 -3.7487 -4.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0618 -3.3341 -3.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0225 -5.5047 -3.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7473 -6.7748 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2902 -6.9167 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0987 -5.7973 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6397 -4.1775 -2.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1777 -4.3062 2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8618 -3.6830 3.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 -2.9990 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 -2.8382 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3240 1.1915 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2916 3.6363 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1551 4.8349 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 3.6011 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 0.9825 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 0.6644 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 -0.5767 -4.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 -1.6787 -4.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 -1.5338 -2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 -0.2871 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 26 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > ZINC03383134 $$$$ ZINC03406343 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -1.3587 -8.2111 -1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 -7.0770 -2.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 -5.8512 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 -4.7078 -2.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8445 -3.4623 -1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5159 -3.3515 -1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 -4.5034 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -5.7453 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 -2.0180 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 -1.7405 -1.1703 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 -0.4807 -0.9802 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 0.1226 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 -0.8333 -1.0576 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 -0.6508 -1.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 1.8445 -0.6392 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 2.4172 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8329 3.9068 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 4.5208 -0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 4.5567 -0.1849 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0247 5.9302 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 6.6652 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 8.0202 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 8.6473 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 7.9232 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 6.5614 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7179 5.6337 0.5105 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6223 4.8058 2.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4808 4.9250 2.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4070 4.2698 4.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4718 3.5051 4.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6118 3.3892 3.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6903 4.0366 2.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -8.1700 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0221 -8.2039 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9214 -9.1244 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4292 -4.7944 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 -2.5735 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 -4.4218 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 -6.6370 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2852 -0.4069 -1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 -1.4689 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 1.9166 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 2.1852 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 4.0735 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 6.1790 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9529 8.5907 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 9.7061 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1575 8.4159 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 5.5256 2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 4.3581 4.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4132 2.9977 5.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4414 2.7913 4.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5808 3.9456 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 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 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 39 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 15 1 0 0 0 0 13 14 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 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 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 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 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC03406343 $$$$ ZINC03434086 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 5.2348 4.4281 -6.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6612 3.3212 -5.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6826 2.8318 -5.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3359 1.8373 -4.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2791 1.3163 -3.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9280 0.3060 -2.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6302 -0.1879 -2.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 0.3306 -3.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0393 1.3449 -4.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 -1.2115 -1.6201 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 -0.8813 -0.0099 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 -0.1753 0.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 -2.0930 0.6043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 0.2429 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -0.2378 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 0.6367 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 1.9981 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 2.4893 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 1.5992 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1405 3.9439 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 4.7163 0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 4.4144 0.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 5.8566 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 6.1202 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4093 7.6037 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5871 8.4376 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 9.7119 -0.1498 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 10.4875 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 9.7281 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 8.4083 1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 8.1202 3.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 9.1232 3.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8123 10.4266 3.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9025 10.7332 2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7544 3.0957 0.4707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0576 4.0288 -7.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4556 4.8014 -7.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 5.2427 -6.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 2.5066 -6.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8384 3.7205 -5.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2884 1.7005 -3.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -0.0995 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 -0.0562 -3.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3054 1.7513 -4.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 -2.1145 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 -1.3011 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.2549 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 1.9723 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 3.7981 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 6.3525 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2506 6.2459 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6457 5.6243 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5546 5.7309 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5706 8.1462 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 7.1082 3.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5065 8.8999 4.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9271 11.2085 4.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0866 11.7506 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 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 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 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 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 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 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 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 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 30 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > ZINC03434086 $$$$ ZINC03435564 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 1.1963 0.6281 -6.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4923 1.1062 -7.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 1.7846 -7.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 2.0102 -6.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 1.5270 -4.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7313 0.8273 -5.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 1.7484 -3.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 2.4431 -3.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 2.8932 -4.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3335 2.6725 -5.8530 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1057 3.6357 -4.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 3.8754 -3.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8355 4.5714 -3.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4902 5.0220 -4.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9569 4.7821 -5.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7691 4.0916 -5.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1192 5.9679 -4.1117 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 1.2584 -2.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 0.5606 -2.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 1.5857 -1.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.1004 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 1.6119 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 1.1127 2.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 -0.0919 3.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 -0.5519 4.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 0.1970 4.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7156 1.4040 4.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 1.8620 3.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2127 -0.3873 6.1543 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 -1.7992 6.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 0.2353 6.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 0.1972 7.4789 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 0.0926 -6.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8811 0.9358 -8.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2108 2.1484 -8.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 0.4514 -4.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6033 2.6362 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1424 3.5201 -2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2561 4.7609 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4717 5.1357 -6.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 3.9044 -6.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 2.1426 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.0104 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 1.4650 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 2.7019 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 1.2474 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1398 -0.6752 2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -1.4951 4.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 1.9891 4.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 2.8050 2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6215 0.7517 7.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 -0.0150 8.3709 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 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 36 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 37 1 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 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 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 40 1 0 0 0 0 16 41 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 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 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 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > ZINC03435564 $$$$ ZINC03438188 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 -1.8189 16.9717 2.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0886 15.7548 1.4753 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 15.1339 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 15.6810 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 15.0513 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 13.8714 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 13.3171 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 13.9435 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 13.3828 0.0919 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6533 12.0435 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 11.3238 0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0342 11.4401 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 10.0148 0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0925 9.3135 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3088 9.9798 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4899 9.2647 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4705 7.8794 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2713 7.2011 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0685 7.9121 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7812 7.1924 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 7.8149 0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7627 5.8448 0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5399 5.1611 0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 3.8631 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 3.1439 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 1.7464 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 1.0773 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 1.7829 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 3.1687 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0311 3.8570 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 5.2160 0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 3.8551 -0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8983 15.7426 0.4954 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 17.3619 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 16.7796 2.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 17.7020 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 16.6017 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9608 13.3827 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2871 12.3966 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 13.9587 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5751 11.7742 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5707 11.7566 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3322 11.0595 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4344 9.7883 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3996 7.3289 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2610 6.1212 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5960 5.3483 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 3.3104 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 1.1909 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 -0.0026 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 1.2508 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 5.6185 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 4.0626 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 37 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 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 40 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 41 1 0 0 0 0 12 42 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 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 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 47 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 48 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 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC03438188 $$$$ ZINC03445199 -OEChem-08230709443D 56 59 0 1 0 0 0 0 0999 V2000 6.4221 -9.0385 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -7.7451 1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 -7.7364 1.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4254 -6.4926 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 -6.4993 1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5199 -5.3237 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8399 -4.1357 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 -4.1170 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 -5.2907 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7681 -2.9111 0.5713 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5903 -2.9034 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 -3.9244 -0.5836 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 -1.6260 -0.1951 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9215 -1.0416 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 -0.8286 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 -1.3699 -2.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6954 -0.6368 -3.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 0.6341 -3.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2596 1.1734 -2.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 0.4419 -1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 -2.0201 -0.4273 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 -0.3990 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 0.7239 -0.2068 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 1.7160 -0.2193 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 1.2896 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 -0.0728 -0.4979 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 -0.9295 -0.6878 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 2.1406 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 2.3094 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 3.4711 1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 3.6263 2.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9069 2.6202 3.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1427 1.4581 2.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 1.3033 1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8468 0.1697 0.7659 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9926 -8.9631 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 -9.8510 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0526 -9.2437 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3592 -7.4248 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5999 -5.3306 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3910 -3.2186 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 -5.2772 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1432 -2.0810 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 -2.3643 -2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6522 -1.0579 -4.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5595 1.2059 -4.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6576 2.1663 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8475 0.8632 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 -1.0801 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 -1.8041 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 3.1183 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9911 1.6565 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0054 4.2577 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 4.5344 3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 2.7427 4.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7432 0.6725 3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 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 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 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 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 M END > ZINC03445199 $$$$ ZINC03445203 -OEChem-08230709443D 56 59 0 1 0 0 0 0 0999 V2000 8.5995 2.9810 -7.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2939 3.0216 -6.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2543 3.4798 -5.6869 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0670 2.5051 -7.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1094 1.9759 -8.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 1.4929 -9.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 1.5293 -8.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 2.0532 -7.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 2.5469 -6.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 2.0875 -6.6503 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 1.9347 -5.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4922 1.6726 -4.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 2.0897 -4.5538 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3646 1.6319 -5.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 3.5544 -4.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 4.3469 -3.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 5.6914 -3.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 6.2414 -3.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 5.4478 -4.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 4.1042 -4.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 1.2769 -2.9429 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3307 1.4736 -2.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 2.0606 -2.9850 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 2.0287 -2.2597 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 1.4204 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8211 1.0420 -1.1545 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1393 0.3758 -0.1761 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1169 1.1782 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 2.3368 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0468 3.3207 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0117 4.3833 1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0079 4.4632 2.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 3.4806 2.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 2.4132 1.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 1.4492 1.9635 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7102 3.8269 -8.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4228 2.8798 -6.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5997 2.1309 -8.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0436 1.9460 -9.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 1.0850 -10.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 1.1493 -9.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 2.9584 -5.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 2.2211 -7.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6763 3.9164 -3.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 6.3115 -2.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1367 7.2911 -3.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4517 5.8774 -5.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 3.4842 -5.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 -0.6226 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 0.6760 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1211 1.0825 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8509 0.2606 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8313 3.2594 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7690 5.1517 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9816 5.2937 3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 3.5429 3.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 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 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 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 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 M END > ZINC03445203 $$$$ ZINC03446674 -OEChem-08230709443D 56 59 0 0 0 0 0 0 0999 V2000 0.8010 5.5981 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 4.0805 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 3.4386 0.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 2.0790 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 1.3920 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 0.0110 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 -0.6890 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -0.0018 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 1.3792 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 -2.0484 0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 -2.6664 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 -1.9163 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8347 -2.5439 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 -3.9251 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 -4.6747 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5047 -4.0465 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1363 -4.5620 -0.4969 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2521 -5.6521 -1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2694 -6.1240 -1.8125 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6028 -6.2846 -1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4299 -7.7181 -2.5886 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1088 -8.2471 -2.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1328 -7.6829 -2.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2117 -8.3270 -2.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9446 -9.3366 -3.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5894 -9.3165 -3.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8739 -10.1847 -4.1427 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9164 -10.3108 -3.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9235 -10.6123 -5.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8329 -11.5224 -5.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7381 -12.1365 -4.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7382 -11.8438 -3.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8363 -10.9300 -2.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8407 -10.6398 -1.5011 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8085 5.9084 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 5.8794 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5129 6.0877 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 3.7702 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 3.7992 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7923 1.9370 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8298 -0.5239 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5996 -0.5466 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 1.9143 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -0.8417 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 -1.9604 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 -5.7490 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 -4.6296 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9118 -4.2184 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2750 -5.5587 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0116 -6.6049 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8925 -9.9043 -5.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2111 -11.1294 -4.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2181 -10.1343 -5.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8387 -11.7560 -6.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4476 -12.8481 -5.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4474 -12.3267 -2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 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 40 1 0 0 0 0 6 7 1 0 0 0 0 6 41 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 42 1 0 0 0 0 9 43 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 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 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 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 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 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 M END > ZINC03446674 $$$$ ZINC03500190 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 -2.2565 -7.2142 -2.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6424 -5.8549 -1.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 -4.7159 -2.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 -3.4686 -1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5141 -3.3573 -1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 -4.5102 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 -5.7515 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 -2.0239 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 -1.7475 -1.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -0.4875 -0.9784 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3743 0.1166 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 -0.8384 -1.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 -0.6551 -1.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 1.8389 -0.6397 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8197 2.4108 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 3.9006 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 4.5152 -0.2236 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0137 4.5499 -0.1869 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 5.9237 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 6.6592 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8762 8.0144 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0641 8.6412 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2393 7.9165 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2287 6.5546 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7241 5.6262 0.5080 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6278 4.7995 2.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 4.9199 2.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4119 4.2656 4.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4763 3.5007 4.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6164 3.3837 3.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6954 4.0301 2.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 -7.5238 -3.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7881 -7.9349 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 -7.1669 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -4.8035 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4332 -2.5803 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 -4.4307 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 -6.6445 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 -0.4117 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 -1.4725 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 1.9106 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 2.1778 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8477 4.0663 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 6.1733 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9605 8.5854 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 9.7001 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 8.4091 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6565 5.5206 2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 4.3547 4.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4173 2.9940 5.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4456 2.7856 4.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5859 3.9383 1.9039 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 38 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 14 1 0 0 0 0 12 13 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 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 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 43 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 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 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 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > ZINC03500190 $$$$ ZINC03519641 -OEChem-08230709443D 57 60 0 1 0 0 0 0 0999 V2000 4.4941 3.0340 7.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5283 3.6231 5.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7316 4.9804 5.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 5.5246 4.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5945 4.7135 3.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3897 3.3500 3.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3510 2.8075 4.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2171 2.5255 2.3654 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 3.0005 1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1061 4.1091 1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 2.1543 0.0222 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4275 1.5630 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 1.2334 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 1.7584 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 0.9137 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1465 -0.4560 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -0.9811 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 -0.1363 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3359 3.2256 -1.4254 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 2.0217 -2.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 0.7274 -2.5568 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5892 0.1508 -3.7054 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 1.0356 -4.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 2.2591 -4.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 3.4678 -4.6667 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 0.7614 -6.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 0.8301 -6.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5287 -0.3333 -6.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8130 -0.2706 -7.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3897 0.9555 -7.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6826 2.1198 -7.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3942 2.0581 -6.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 3.1956 -6.7431 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9868 7.0043 4.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 3.0491 7.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8539 2.0056 7.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1325 3.6212 7.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8652 5.6167 6.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 5.1390 2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1871 1.7483 4.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 1.6120 2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 2.8285 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 1.3240 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 -1.1160 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -2.0512 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 -0.5465 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0651 3.8936 -4.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6184 3.3753 -5.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0069 -0.2319 -6.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7965 1.5068 -6.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -1.2916 -6.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3663 -1.1801 -7.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3932 1.0033 -8.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1332 3.0774 -7.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0257 7.5183 4.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 7.3819 5.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4969 7.1828 3.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 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 19 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 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 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 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > ZINC03519641 $$$$ ZINC03519642 -OEChem-08230709443D 57 60 0 1 0 0 0 0 0999 V2000 5.0244 0.9298 -10.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 1.4973 -9.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 1.9851 -8.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0573 2.5067 -7.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 2.5423 -6.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7043 2.0533 -7.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 1.5249 -8.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 2.0875 -6.6503 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 1.9341 -5.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4921 1.6714 -4.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 2.0891 -4.5538 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3645 1.6318 -5.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 3.5538 -4.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 4.3457 -3.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 5.6902 -3.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 6.2407 -3.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 5.4478 -4.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 4.1042 -4.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 1.2755 -2.9433 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 1.4724 -2.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 2.0600 -2.9851 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 2.0281 -2.2598 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 1.4192 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 1.0404 -1.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 0.3735 -0.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 1.1767 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 2.3349 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0465 3.3191 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0111 4.3813 1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0073 4.4604 2.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 3.4775 2.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 2.4106 1.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 1.4462 1.9632 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3099 3.0372 -6.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 -0.1387 -10.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 1.0897 -11.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 1.4280 -11.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0486 1.9590 -9.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 2.9505 -5.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 1.1400 -9.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 2.2216 -7.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 3.9148 -3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 6.3098 -2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 7.2904 -3.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4506 5.8779 -5.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 3.4846 -5.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2025 -0.6248 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 0.6735 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1215 1.0815 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 0.2588 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8310 3.2584 0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7682 5.1499 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9808 5.2906 3.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2546 3.5392 3.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8056 2.2335 -6.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9806 3.4238 -7.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0496 3.8381 -6.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 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 19 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 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 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 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > ZINC03519642 $$$$ ZINC03531131 -OEChem-08230709443D 54 57 0 1 0 0 0 0 0999 V2000 4.3102 -0.2943 10.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 0.0245 8.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 -0.9626 7.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3911 -0.6774 6.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0524 0.6104 6.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8032 1.6030 7.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 1.3031 8.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 0.9234 4.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9041 0.0568 3.6293 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 0.6744 2.5045 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 1.9739 2.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9347 2.1779 4.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9818 3.3774 4.7011 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 3.2205 1.4588 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 2.1831 -0.0216 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5214 1.4920 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 1.4028 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 2.0691 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 1.3534 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0242 -0.0287 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 -0.6950 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 0.0208 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 3.0550 -1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 4.2334 -1.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0757 2.5254 -2.4389 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0273 3.3108 -3.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 2.7400 -4.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6170 3.5190 -5.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 4.8637 -5.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2955 5.4340 -4.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 4.6615 -3.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 5.7095 -7.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3263 -0.1109 10.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6162 0.3390 10.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0539 -1.3414 10.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 -1.9588 8.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 -1.4487 5.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 2.6024 6.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 2.0692 9.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0543 3.6985 4.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5626 3.3191 5.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 3.1489 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9505 1.8739 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 -0.5879 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 -1.7748 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3640 -0.4998 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 1.5996 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 1.6890 -4.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 3.0765 -6.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5415 6.4845 -4.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 5.1076 -2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8536 5.6917 -7.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 5.3132 -7.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 6.7354 -6.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 39 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 14 1 0 0 0 0 12 13 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 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 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 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 46 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 47 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > ZINC03531131 $$$$ ZINC03531132 -OEChem-08230709443D 54 57 0 1 0 0 0 0 0999 V2000 6.5131 0.5005 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 0.9349 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7545 2.1896 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 2.5934 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 1.7331 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7509 0.4709 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0719 0.0772 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 2.1594 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 3.3849 0.2297 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 3.3942 0.2174 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 2.1737 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 1.3465 0.5045 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -0.0067 0.6903 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 1.6945 0.4177 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 3.3072 0.1853 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2739 3.7719 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3542 4.1899 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7526 3.8082 2.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4702 4.6158 3.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7978 5.8096 3.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 6.1936 2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6822 5.3840 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1490 3.1248 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6832 2.1543 0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8887 4.0400 -0.5926 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2543 3.8171 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7262 2.5262 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0754 2.3089 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9546 3.3762 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4872 4.6632 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1399 4.8867 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4253 3.1360 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9294 0.7832 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5730 -0.5813 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 0.9855 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 2.8543 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 3.5731 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9716 -0.1978 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3263 -0.9009 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 -0.2368 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 -0.4289 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 2.8774 2.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7779 4.3156 4.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 6.4422 4.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8783 7.1264 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 5.6842 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4745 4.8533 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0393 1.6928 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4436 1.3048 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1764 5.4947 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7755 5.8921 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6416 3.1797 -2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6960 2.1532 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0019 3.9016 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 39 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 14 1 0 0 0 0 12 13 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 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 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 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 46 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 47 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > ZINC03531132 $$$$ ZINC03618412 -OEChem-08230709443D 50 52 0 1 0 0 0 0 0999 V2000 5.4624 11.0557 -3.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5749 9.7839 -3.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 9.0093 -3.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8254 7.8462 -2.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7815 7.4478 -1.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6358 8.2265 -1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 9.3931 -2.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1032 10.3681 -2.2154 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8868 6.2668 -0.9400 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7949 5.5069 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 5.8877 -1.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9259 4.1840 -0.0141 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6599 3.5656 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 4.4179 1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4459 4.7079 2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 4.9181 3.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 4.8473 4.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1314 4.5624 3.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7188 4.3479 1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6409 3.5080 -0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 2.1609 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7184 1.5673 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 1.4059 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 2.0856 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 1.3751 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 -0.0102 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 -0.6898 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 0.0095 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 -2.4518 0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 -2.8664 -1.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -2.8450 0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5752 -2.9477 1.4368 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -0.8978 0.0118 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 11.8885 -3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0356 10.9568 -4.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4158 11.2418 -4.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5265 9.3169 -3.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7196 7.2446 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8243 7.9216 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 5.9949 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 4.7670 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1313 5.1403 4.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5234 5.0141 5.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1807 4.5071 3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4457 4.1254 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 3.1655 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 1.8994 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 -0.5216 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -3.7907 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 -2.3953 2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 40 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 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 15 41 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 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > ZINC03618412 $$$$ ZINC03618416 -OEChem-08230709443D 50 52 0 1 0 0 0 0 0999 V2000 3.7046 -0.7195 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 0.0217 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 -0.4553 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1265 0.2217 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.3836 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 1.8608 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 1.1786 0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 1.7740 1.6964 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 2.0685 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 3.4117 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 4.0346 0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 4.1396 0.2520 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0926 3.7957 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 3.8615 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1858 4.5555 -2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 4.2973 -3.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 3.3519 -3.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1964 2.6614 -2.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4214 2.9165 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 5.5670 0.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 6.2914 1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1695 5.7456 1.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 7.7490 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 8.3787 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 9.7407 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6816 10.4829 1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7717 9.8635 2.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9502 8.5027 1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9331 10.8163 2.9922 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2753 11.9328 2.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9064 9.9053 3.4843 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1358 11.4166 4.3137 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 12.1966 1.6553 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 -1.4551 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8352 -1.2263 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5209 -0.0132 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 -1.3585 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 -0.1519 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9422 2.7638 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0697 1.5766 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 5.2969 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7768 4.8365 -4.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5703 3.1526 -4.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9830 1.9229 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6025 2.3773 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 7.8005 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9162 10.2295 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8004 8.0207 2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1974 11.2111 4.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6071 11.9737 4.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 40 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 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 15 41 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 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > ZINC03618416 $$$$ ZINC03618624 -OEChem-08230709443D 52 54 0 1 0 0 0 0 0999 V2000 10.4999 4.6750 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6368 4.6704 1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 5.1118 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3601 5.0085 2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8388 5.6811 -0.0355 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2742 5.0828 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 5.6563 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8278 4.2057 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3673 4.1820 -0.2941 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6940 2.9681 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 1.7412 -0.2975 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 0.6658 -0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 0.8657 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 2.6501 -0.4725 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 -0.0648 -0.5333 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 -1.3833 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 -1.7597 -0.4166 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 -2.3715 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 -1.9426 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1702 -2.8701 -0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8812 -4.2231 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -4.6549 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4576 -3.7377 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 -6.1041 -0.6058 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1773 -6.9150 -0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 -6.4858 -0.5163 O 0 5 0 0 0 0 0 0 0 0 0 0 8.3282 7.1020 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0006 8.0248 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4531 9.3271 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2256 9.7089 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5488 8.7875 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0999 7.4841 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4970 4.2845 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2042 5.0693 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9534 4.3427 2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6548 4.6005 3.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3420 5.3325 2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0111 6.1600 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8753 6.1683 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1303 3.7020 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2661 3.6937 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 5.0141 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 0.2356 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3789 -0.8869 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 -2.5396 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6822 -4.9452 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 -4.0761 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3939 7.7274 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2009 10.0469 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5769 10.7271 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1523 9.0858 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3524 6.7642 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 42 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 16 1 0 0 0 0 15 43 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 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03618624 $$$$ ZINC03671578 -OEChem-08230709443D 55 59 0 0 0 0 0 0 0999 V2000 4.7125 0.1725 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 1.1465 -0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 0.6833 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 1.5678 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 1.0459 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 -0.2742 -0.1511 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 -1.0849 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 -0.6235 -0.3325 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7123 -2.4229 -0.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 -3.2564 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 1.8896 -0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5756 1.2568 0.0729 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 2.3580 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6816 0.3100 -0.9814 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 0.3478 1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3508 -0.9950 1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 -1.7091 2.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8468 -1.0799 3.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 0.2678 3.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0990 0.9774 2.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 -1.8011 5.1371 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 -1.4902 6.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0915 -1.9706 7.2845 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0912 -1.5524 8.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9586 -0.6153 7.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2720 -0.3385 5.9342 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2705 -2.1015 9.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2443 -1.7725 10.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0818 -2.4869 11.4507 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6573 -2.4233 12.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9822 -3.3103 11.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 -3.1136 10.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2890 -3.8202 9.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 -4.7119 10.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 -4.9152 11.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3883 -4.2227 12.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 -0.4193 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6778 0.6759 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6919 -0.4821 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 2.6345 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 -3.0825 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 -4.3023 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 -3.0201 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 2.8506 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 -1.4847 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 -2.7567 2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 0.7600 4.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 2.0251 2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 -2.5193 5.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8207 -0.1654 8.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0301 -1.0542 10.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8595 -3.6671 8.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 -5.2624 10.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8067 -5.6233 12.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 -4.3880 13.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 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 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 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 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 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 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 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 27 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 27 32 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 52 1 0 0 0 0 34 35 2 0 0 0 0 34 53 1 0 0 0 0 35 36 1 0 0 0 0 35 54 1 0 0 0 0 36 55 1 0 0 0 0 M END > ZINC03671578 $$$$ ZINC03672517 -OEChem-08230709443D 58 62 0 1 0 0 0 0 0999 V2000 -3.0439 -6.5987 -3.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 -5.9277 -3.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 -4.5220 -2.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 -3.8510 -2.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 -2.5381 -1.9178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 -1.8014 -1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 -0.5175 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 0.2328 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 -0.2997 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 -1.5903 -1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 -2.3346 -1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5148 0.5022 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7473 1.8022 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9734 2.1746 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4559 1.1432 0.5673 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5652 0.0696 0.4118 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3156 1.1201 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4793 3.4316 -0.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 4.3895 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 4.1526 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 2.7643 -1.4566 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8771 2.7242 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9894 2.4028 -2.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9168 2.3517 -3.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 2.0037 -4.9862 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7528 1.8096 -4.8920 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3619 1.5356 -5.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 2.0611 -3.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 1.9791 -3.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1462 3.1367 -2.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4212 3.0542 -2.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0549 1.8256 -2.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4099 0.6735 -2.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1328 0.7445 -2.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3060 1.7508 -1.5118 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 5.2702 -1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 6.1568 -2.0453 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 5.6963 -0.5246 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 -6.6655 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5472 -6.0085 -4.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8481 -7.6001 -4.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 -5.8608 -4.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2176 -6.5178 -2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 -4.5889 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 -3.9318 -3.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 -3.7841 -3.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 -4.4411 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0275 -0.1045 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 1.2314 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 -2.0057 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 -3.3337 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8862 2.5660 -3.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6550 4.0953 -2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 3.9493 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9080 -0.2818 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 -0.1539 -3.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9024 5.9041 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 6.4121 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 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 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 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 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 21 1 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 38 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 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 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 36 37 3 0 0 0 0 38 57 1 0 0 0 0 38 58 1 0 0 0 0 M END > ZINC03672517 $$$$ ZINC03672518 -OEChem-08230709443D 58 62 0 1 0 0 0 0 0999 V2000 7.7227 6.0923 1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9944 4.8022 2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4854 5.0038 2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7573 3.7137 2.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 3.9020 2.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 2.8805 2.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 3.0390 2.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 2.0045 3.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9095 0.7971 3.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 0.6435 3.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1071 1.6805 3.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 -0.3155 3.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 -0.7843 3.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 -1.8444 4.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8596 -2.0078 5.1151 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 -1.0619 5.0889 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 -2.6916 5.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7042 -2.5212 3.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 -1.9817 2.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0172 -0.9736 1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 -0.3279 1.9965 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7683 0.7568 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7797 -0.7476 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 -2.0437 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 -2.0191 -0.4925 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 -0.7012 -0.9637 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -0.3857 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2719 0.0739 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 1.5337 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 2.0648 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 3.4268 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 4.2662 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 3.7433 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 2.3832 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 5.5991 -0.5411 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9024 -0.4950 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6046 -0.1153 0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6883 -2.4934 2.4313 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4929 6.3461 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3962 6.9012 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7977 5.9486 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 4.5484 3.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3209 3.9932 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2558 5.2577 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 5.8127 2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 3.4599 3.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 2.9048 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 3.9740 2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 2.1284 3.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7340 -0.2880 3.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1804 1.5609 3.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 -2.9209 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 1.4109 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 3.8392 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 4.4018 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5881 1.9765 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0211 -3.2187 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2419 -2.1295 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 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 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 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 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 21 1 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 38 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 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 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 36 37 3 0 0 0 0 38 57 1 0 0 0 0 38 58 1 0 0 0 0 M END > ZINC03672518 $$$$ ZINC03765408 -OEChem-08230709443D 55 59 0 1 0 0 0 0 0999 V2000 -4.4401 6.5985 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9893 5.1671 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9106 4.1792 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5014 2.8668 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1613 2.5387 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 3.5352 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 4.8446 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6339 0.8652 -0.2098 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8274 -0.0485 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7640 -1.3867 -1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 -2.2358 -0.8455 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3522 -1.8206 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 -0.6405 -0.9242 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 -0.1939 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 1.1450 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 1.6045 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 1.9267 -1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2457 2.2882 -0.7481 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1520 2.5819 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8275 2.1742 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 1.7696 0.5309 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 -3.6196 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 -4.6219 -0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3307 -3.5865 -1.4252 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 -2.2741 -1.5186 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6922 -2.0147 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0942 -4.7080 -1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7475 -5.9732 -1.6455 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6063 -6.9739 -1.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3640 -8.3670 -1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3526 -9.2552 -2.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6190 -8.8253 -2.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8912 -7.4700 -2.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9071 -6.5730 -2.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8007 -4.8021 -2.2214 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3838 7.0918 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7942 7.1165 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4685 6.6226 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9515 4.4348 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2214 2.0959 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 3.2849 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 5.6188 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6099 0.4698 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -2.4233 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 -2.3903 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2265 -0.9352 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -0.0743 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 1.0254 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 1.8864 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 1.9040 -2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4204 2.3866 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3889 -8.7349 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1412 -10.3140 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3843 -9.5420 -2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8720 -7.1195 -2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 3 0 0 0 9 43 1 0 0 0 0 10 25 1 0 0 0 0 10 11 1 0 0 0 0 11 22 1 0 0 0 0 11 45 1 0 0 0 0 11 12 1 0 0 0 0 12 44 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 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 50 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 51 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 27 35 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 M END > ZINC03765408 $$$$ ZINC03772056 -OEChem-08230709443D 62 65 0 0 0 0 0 0 0999 V2000 10.4025 7.3234 6.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 7.1707 4.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9267 6.2491 4.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6543 6.0965 2.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4508 5.1749 2.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1785 5.0222 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9931 4.1145 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7523 4.6540 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6522 3.8130 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 2.4219 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0685 1.8931 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1546 2.7369 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3811 2.2131 1.3219 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 1.5974 0.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 4.3847 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 4.2358 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 4.7953 0.8226 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 5.2305 -0.4833 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 5.3736 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 5.0975 -0.9443 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 5.5305 -1.7458 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 5.8285 -2.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 6.6842 -2.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 7.1099 -4.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 6.6816 -5.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 5.8285 -5.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2832 5.4001 -3.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3848 7.2158 -6.9069 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 3.4991 2.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 3.7952 3.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7802 3.1017 4.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 2.1146 4.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 1.8157 3.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 2.5004 2.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6146 6.3455 6.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2598 7.9799 6.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5270 7.7535 6.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0056 6.7406 4.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9180 8.1486 4.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0512 6.6793 4.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1388 5.2713 4.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5298 5.6663 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4422 7.0743 2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5754 5.6050 3.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6630 4.1970 3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0539 4.5921 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 6.0001 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 5.7255 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 0.8229 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5645 2.0899 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6587 1.2657 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 4.8814 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 6.0828 -2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 7.0150 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 7.7751 -4.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 5.4977 -5.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 4.7346 -3.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 4.5681 2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 3.3295 5.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0311 1.5746 5.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 1.0440 4.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2427 2.2663 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 6 47 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 48 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 15 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 52 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 53 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 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 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 56 1 0 0 0 0 27 57 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > ZINC03772056 $$$$ ZINC03792046 -OEChem-08230709443D 66 71 0 0 0 0 0 0 0999 V2000 2.4215 4.5079 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 4.8035 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 5.0725 1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 5.0468 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 4.7527 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 4.4785 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 4.7248 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 3.3224 -1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 2.5789 -1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7558 1.2933 -1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 0.7484 -2.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 1.4965 -3.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 2.7816 -2.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 -0.5160 -3.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1047 5.6528 -2.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 6.7382 -2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 7.5876 -3.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 7.3567 -4.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 6.2700 -4.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 5.4208 -3.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7544 8.1938 -5.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5362 5.3897 1.6871 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 6.3611 0.8843 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1236 4.1331 1.9954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 6.1216 3.1336 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 7.5033 3.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 7.5827 4.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 9.0257 4.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 9.9344 4.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 9.4796 6.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 8.0366 6.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 7.1278 5.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 7.9571 5.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7885 8.4120 3.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 9.8550 3.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3658 4.2974 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2975 4.8239 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 5.3030 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 4.2443 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 5.0478 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1429 3.0051 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5614 0.7130 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 1.0744 -3.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 3.3644 -3.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8068 -0.5667 -3.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 6.9197 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 8.4329 -3.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 6.0883 -5.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 4.5747 -3.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3747 8.9355 -5.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3216 5.6354 3.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4839 7.8273 2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 6.9353 3.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 9.0823 4.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 9.3497 3.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 10.9624 4.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 10.1269 6.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 9.5361 6.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 7.7125 7.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 7.1844 6.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 6.0998 5.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 8.6045 5.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 6.9291 5.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 8.3554 3.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 10.1790 2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 10.5024 4.2068 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 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 40 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 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 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 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 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 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 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 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 34 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 35 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > ZINC03792046 $$$$ ZINC03801847 -OEChem-08230709443D 59 61 0 0 0 0 0 0 0999 V2000 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0800 2.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 1.8364 3.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6712 1.3264 4.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 0.1507 4.6819 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 -0.5334 4.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 -0.0799 3.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 -1.7544 4.6399 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 2.0378 4.8028 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 3.1447 2.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 4.2095 2.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 5.4291 1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 5.6033 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0424 4.5444 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6823 3.3136 1.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2905 4.7174 0.8472 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 3.7385 0.8359 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4046 3.9151 0.2809 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3585 2.8033 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 2.0748 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7084 2.9653 -2.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6946 2.4757 -3.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 1.3406 -3.5863 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1312 3.3418 -4.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7831 5.2115 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5176 6.0195 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8169 6.8601 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4901 7.5972 2.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8652 7.5019 2.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5665 6.6655 1.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8927 5.9241 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5789 7.1403 0.7323 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -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 0.3942 -2.0979 5.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 -2.2671 4.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 2.8959 4.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 1.6786 5.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4715 4.0797 2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 6.2503 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3842 2.4928 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3681 3.1891 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1185 2.1093 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9188 1.1957 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 1.7663 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4206 4.3244 -4.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9812 2.8784 -5.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3077 3.4490 -5.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4301 5.0553 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8864 5.7480 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7430 6.9380 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9421 8.2504 3.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3915 8.0806 3.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6408 6.5911 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4406 5.2707 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 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 11 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 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 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 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 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 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 26 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 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > ZINC03801847 $$$$ ZINC03803668 -OEChem-08230709443D 59 62 0 0 0 0 0 0 0999 V2000 -7.1054 5.7231 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6207 6.7117 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3578 6.5489 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6014 5.4583 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 5.2917 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7778 6.2156 1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 7.3134 1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8237 7.4774 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5674 8.5445 1.7665 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9569 9.4557 2.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 6.0359 1.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 6.8435 2.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 4.9766 1.5532 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 4.7450 2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 5.2375 3.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 5.0067 3.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 4.2861 3.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 3.7897 1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 4.0219 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 3.4857 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2925 1.9804 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 1.2972 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 -0.0828 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 -0.7831 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 -0.0954 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5555 1.2846 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 -2.1407 0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2289 4.0189 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 3.5772 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4586 4.0608 -1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0699 4.9979 -2.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 5.4434 -2.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8391 4.9531 -1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9743 5.4790 -3.6556 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1236 5.9723 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4646 5.6958 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0976 4.7471 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0188 4.7411 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 4.4446 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1238 8.0322 2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6561 10.2584 2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6907 8.9271 3.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0583 9.8767 2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 4.3748 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 5.8000 3.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 5.3890 4.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0446 4.1067 3.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5235 3.2232 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 3.8012 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8802 1.8427 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 -0.6159 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8222 -0.6383 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7135 1.8205 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -2.5736 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8416 2.8505 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 3.7125 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 6.1731 -3.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 5.2996 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4429 6.2693 -3.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 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 44 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 20 49 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 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 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 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > ZINC03803668 $$$$ ZINC03816774 -OEChem-08230709443D 60 64 0 1 0 0 0 0 0999 V2000 -2.8203 -0.5959 2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0803 0.6756 1.3884 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 0.8757 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 1.4540 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 0.6120 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 1.1360 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 2.5034 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2296 3.3560 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 2.8225 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4262 4.8267 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 5.6794 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 7.0465 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 7.5706 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8905 6.7288 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 5.3601 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 9.0643 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 9.5849 -1.3417 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8628 9.1066 -1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 11.1013 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1343 11.6834 -0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 11.7402 -1.9586 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 11.1152 -2.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8469 11.6128 -3.0431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 9.3835 -2.1977 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 1.6614 2.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 2.7443 1.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 1.4260 3.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5580 1.9149 3.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0813 1.7072 4.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3417 1.0037 5.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8620 0.7822 7.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1141 0.0910 8.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8422 -0.3925 7.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3143 -0.1917 6.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 0.5104 5.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5292 0.7303 4.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6168 -0.1243 9.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -0.5124 2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 -0.8350 2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7022 -1.3865 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 1.5627 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6192 -0.0809 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 -0.4584 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 0.4742 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 2.9116 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 3.4789 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6757 5.2713 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3405 7.7084 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 7.1433 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 4.7037 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 9.5369 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 9.3011 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 12.7084 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1300 2.4588 2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0641 2.0852 5.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8431 1.1514 7.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2718 -0.9321 8.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 -0.5710 6.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5483 0.3600 4.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1211 -0.9452 9.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 46 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 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 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 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 17 19 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 53 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 M END > ZINC03816774 $$$$ ZINC03820278 -OEChem-08230709443D 47 51 0 0 0 0 0 0 0999 V2000 -6.7870 2.6484 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4898 3.1206 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2380 4.4752 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2896 5.3574 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5878 4.8870 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8397 3.5302 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1546 3.0520 0.1357 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0343 3.5370 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5825 4.3856 2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5029 4.8475 3.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7763 4.4661 2.9381 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1676 3.6597 1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3209 3.2044 1.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.4985 3.2862 1.8937 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0728 5.7524 4.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7395 6.1539 4.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3833 7.0007 5.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2796 7.4209 6.1526 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5465 7.0619 6.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9890 6.2217 5.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9732 7.0521 0.4067 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9606 4.9391 -0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3128 5.1453 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 4.9789 2.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 5.1673 3.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 5.5526 3.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 5.7281 2.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 5.5215 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 6.1169 2.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 6.1769 3.9944 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1327 5.8285 4.5544 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 6.4344 4.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9825 1.5933 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6712 2.4344 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4062 5.5734 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4501 2.3812 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5439 4.6771 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1302 3.6149 2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7994 2.6957 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9994 5.8099 3.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3559 7.3196 5.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2472 7.4297 6.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0279 5.9317 5.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 4.6871 2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8954 5.0204 4.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4607 5.6539 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 6.3315 2.0065 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 38 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 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 43 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 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 26 31 2 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 M END > ZINC03820278 $$$$ ZINC03841028 -OEChem-08230709443D 77 81 0 1 0 0 0 0 0999 V2000 -1.8661 11.0985 -3.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 11.0029 -3.6468 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0486 11.6523 -4.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 13.1383 -4.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 13.8226 -3.8870 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4991 13.6703 -4.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 13.2108 -2.5272 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4088 11.7094 -2.5309 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4790 11.5468 -2.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 11.1480 -1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 9.6631 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 8.8915 -2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 7.5753 -2.1685 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 7.0509 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 8.4643 0.0493 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2771 5.7160 -0.5958 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 5.3489 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 3.8485 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 3.1164 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 1.7401 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 1.0960 1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 1.8276 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 3.2044 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 9.5378 -3.7399 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0603 9.4679 -4.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 8.8126 -4.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 7.4207 -4.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 7.0457 -4.4169 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 6.5926 -5.7965 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 5.2395 -6.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 5.2799 -7.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 3.8668 -7.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 2.9578 -7.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1586 2.9174 -6.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 4.3306 -6.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 13.8917 -1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3835 13.4251 -2.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 14.8209 -2.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 15.2221 -3.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 11.9257 -3.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 10.1680 -3.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0293 11.2701 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 11.5368 -5.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 11.1599 -5.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 13.5846 -5.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 13.2591 -4.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 11.5328 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 11.4486 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 5.0248 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 5.7876 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 5.7222 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6976 3.6196 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 1.1681 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 0.0207 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 1.3240 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 3.7764 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8975 8.7546 -4.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 9.3606 -5.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8498 6.8925 -6.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 4.8516 -5.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0658 5.6678 -8.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 5.9274 -6.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 3.4789 -6.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 3.8955 -8.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 1.9511 -8.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 3.3457 -8.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7062 2.5296 -5.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 2.2699 -7.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 4.3018 -5.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 4.7185 -7.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 13.7353 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 14.9603 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6692 13.4647 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 13.0448 -3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 12.8934 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 15.0313 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3412 15.6730 -4.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 39 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 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 14 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 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 M END > ZINC03841028 $$$$ ZINC03841028 -OEChem-08230709443D 71 75 0 1 0 0 0 0 0999 V2000 -2.1367 1.1416 4.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 1.3649 2.8242 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3182 2.8658 2.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 3.5848 2.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 3.0154 1.0028 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1867 3.1406 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1602 1.5293 1.2003 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4479 0.7790 1.5545 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1551 0.8420 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 -0.6900 1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 -1.3766 2.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2681 -0.8081 3.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1452 -1.6491 3.6409 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9754 -2.9551 3.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4684 -3.1082 2.7601 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7889 -3.9509 4.1304 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4062 -5.3578 3.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4522 -6.2311 4.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3361 -6.5811 5.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2976 -7.3789 6.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3709 -7.8337 5.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4843 -7.4880 4.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5248 -6.6870 3.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 0.7047 3.1023 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1381 0.9988 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9419 1.1561 4.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3563 0.6714 4.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8986 0.0282 3.7854 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0186 0.9527 5.7986 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3700 0.6123 5.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1881 0.5846 4.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5203 0.2432 4.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0423 -0.0602 6.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2316 -0.0280 7.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8972 0.3071 7.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 0.9523 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 1.3593 2.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 1.9210 1.9407 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 3.7000 0.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7275 0.8987 4.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 0.3184 3.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5612 2.0484 4.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7337 3.2775 3.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0286 3.0169 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 3.4260 3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 4.6517 2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 -0.7202 2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 -1.1908 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6116 -3.7164 4.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3263 -5.6064 2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4448 -5.5242 4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4957 -6.2286 6.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2088 -7.6493 7.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1207 -8.4592 6.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3227 -7.8436 3.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6134 -6.4169 2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3077 0.7400 5.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 2.2445 4.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5585 1.3911 6.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7820 0.8254 3.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1561 0.2171 4.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0852 -0.3232 6.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6422 -0.2654 8.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2644 0.3314 8.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 -0.1069 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 1.4804 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 1.0722 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 1.8703 3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 0.2987 2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 1.8487 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 4.6500 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 39 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 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 14 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 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 M END > ZINC03841028 $$$$ ZINC03841056 -OEChem-08230709443D 66 70 0 1 0 0 0 0 0999 V2000 7.1466 0.6783 -1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2358 1.6839 -0.8407 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5933 0.9578 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9641 0.3212 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0052 1.4156 0.1157 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9707 2.1505 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6858 2.0960 -1.2138 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2963 2.7391 -1.1637 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2778 3.5282 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0036 3.3307 -2.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5544 3.6514 -2.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5509 3.2422 -1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3235 3.6547 -2.1168 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 4.4321 -3.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6971 4.6434 -3.8492 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7673 4.9784 -3.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 4.6811 -2.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 5.1984 -3.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 6.0013 -4.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 6.2957 -5.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7132 5.7890 -4.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8702 2.3512 -0.6343 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8947 2.9551 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7920 1.2740 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 1.9103 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 3.1076 0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 1.1490 0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 1.7497 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 2.8708 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0666 3.4585 1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 2.9384 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 1.8219 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 1.2264 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7337 3.1759 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7222 1.0565 -2.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0571 0.5709 -2.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3084 0.8325 0.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5729 1.1183 -2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7010 -0.2229 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1021 0.4231 -2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5999 1.6734 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8471 0.1891 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9748 -0.3923 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1944 -0.1920 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5884 4.2399 -2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2685 2.6038 -3.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6284 4.0507 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5183 4.9720 -2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 6.3998 -4.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 6.9231 -6.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 6.0189 -5.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1038 0.5383 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6482 0.7820 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 0.1846 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 3.2799 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 4.3277 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1867 3.4022 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 1.4154 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 0.3544 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 3.9214 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7236 2.7209 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5188 3.6549 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0610 0.2272 -2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3913 1.5157 -3.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1551 -0.0932 -3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5763 0.3826 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 8 1 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 37 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 10 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 10 46 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 22 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 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > ZINC03841056 $$$$ ZINC03845113 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 3.3602 -2.4032 -1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -1.0442 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1526 -0.3259 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 -0.9947 -1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0252 -2.3529 -1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2061 -3.0637 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 -4.4385 -1.6934 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1264 1.0206 -0.8345 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 1.6644 -0.9138 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 3.0246 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 3.7136 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 5.0742 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 5.7804 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 5.0914 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 3.7304 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 7.1396 -0.4661 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 7.7744 -0.4372 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 7.4957 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 6.5194 1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 6.2404 2.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 6.9302 2.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2134 7.9020 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2939 8.1857 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 6.6505 3.4750 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.6322 7.5806 3.9126 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1587 8.8522 4.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0491 9.9134 4.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5679 11.1941 4.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 11.4334 4.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3087 10.3811 4.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 9.0968 4.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7143 12.7311 4.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 5.3400 4.0025 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2742 -2.9581 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2337 -0.5325 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 -0.4448 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 -2.8689 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 -4.9351 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4296 -4.9000 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 3.1689 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 5.6058 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 5.6363 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1447 3.1986 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 5.9871 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 5.4870 3.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1546 8.4310 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5076 8.9392 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1128 9.7284 4.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2548 12.0140 4.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 10.5713 4.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0914 8.2799 3.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 13.4754 4.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7589 12.8897 4.5879 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 8 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 7 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 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 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 3 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 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 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 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 3 0 0 0 24 33 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M CHG 2 24 1 33 -1 M END > ZINC03845113 $$$$ ZINC03846876 -OEChem-08230709443D 56 59 0 0 0 0 0 0 0999 V2000 1.1702 3.5838 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 4.2522 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 5.5861 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 6.2329 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 5.5629 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 4.2287 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 3.5066 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 2.2100 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 1.5697 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 0.2491 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 -0.3453 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 0.3654 1.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 1.6863 2.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 2.2805 1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -0.2278 2.5175 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 0.4268 3.3495 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 -0.1544 3.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9583 -1.4546 3.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1173 -2.0549 4.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0794 -1.3001 4.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9615 0.2007 4.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 0.6066 4.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1658 -1.8935 5.2023 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 -2.1563 2.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 6.2559 -0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3354 5.6600 -0.4272 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5222 6.3289 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5729 7.6608 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7731 8.3341 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9396 7.6922 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9019 6.3702 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 5.6832 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6626 4.3899 -1.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1203 8.3626 -0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 2.5562 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9249 3.7533 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 7.2619 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 6.0620 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 4.0164 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5755 1.6402 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 -0.2990 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 -1.3652 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 2.2343 2.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 3.2988 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 -3.1288 4.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3058 0.5725 3.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5484 0.5959 5.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1763 0.3794 5.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 1.6763 4.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8191 -2.1296 3.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 -3.0734 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6702 8.1611 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8103 9.3633 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8107 5.8770 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 3.7475 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6023 8.2894 0.4709 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 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 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 14 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 42 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 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 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 45 1 0 0 0 0 19 50 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 46 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > ZINC03846876 $$$$ ZINC03846876 -OEChem-08230709443D 56 59 0 1 0 0 0 0 0999 V2000 1.1702 3.5838 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 4.2522 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 5.5861 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 6.2329 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 5.5629 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 4.2287 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 3.5066 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 2.2100 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 1.5697 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 0.2491 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 -0.3453 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 0.3654 1.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 1.6863 2.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 2.2805 1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -0.2278 2.5175 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 0.4268 3.3495 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 -0.1544 3.8914 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9583 -1.4546 3.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1173 -2.0549 4.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0794 -1.3001 4.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9615 0.2007 4.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 0.6066 4.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1658 -1.8935 5.2023 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 -2.1563 2.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 6.2559 -0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3354 5.6600 -0.4272 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5222 6.3289 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5729 7.6608 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7731 8.3341 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9396 7.6922 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9019 6.3702 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 5.6832 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6626 4.3899 -1.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1203 8.3626 -0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 2.5562 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9249 3.7533 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 7.2619 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 6.0620 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 4.0164 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5755 1.6402 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 -0.2990 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 -1.3652 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 2.2343 2.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 3.2988 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 -2.7584 4.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3058 0.5725 3.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.5649 5.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1763 0.3794 5.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 1.6763 4.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8191 -2.1296 3.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 0.0140 3.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6702 8.1611 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8103 9.3633 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8107 5.8770 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 3.7475 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6023 8.2894 0.4709 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 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 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 14 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 42 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 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 51 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 50 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 46 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > ZINC03846876 $$$$ ZINC03857169 -OEChem-08230709443D 56 59 0 0 0 0 0 0 0999 V2000 1.5097 11.1828 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9969 12.5797 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3137 12.8245 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 14.2081 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 14.4668 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6459 15.7554 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 16.7967 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 16.5436 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 15.2566 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2076 18.0660 0.7667 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2136 11.7770 -0.0717 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 10.4525 -0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6401 9.4355 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8299 9.6670 -0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 8.0108 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 6.8849 -0.2011 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 5.3362 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 5.1853 -0.1464 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 3.8616 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 3.1554 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 1.7788 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 1.0873 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3243 1.7700 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 3.1562 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 4.1130 -0.2361 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7736 3.8604 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2146 3.7974 -1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 4.9466 -2.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0293 4.8896 -3.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0245 3.6816 -4.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6148 2.5315 -3.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2099 2.5894 -2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 11.2011 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 10.5382 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0975 10.7988 -1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 13.3825 0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8816 13.6579 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 15.9557 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3107 17.3559 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 15.0604 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 18.5579 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 11.9658 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 10.2674 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 7.8204 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5112 7.8486 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 3.6875 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 1.2333 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 0.0074 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 1.2257 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9966 2.9127 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3044 4.6658 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6373 5.8895 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3497 5.7880 -4.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3412 3.6363 -5.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6114 1.5877 -4.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8901 1.6908 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 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 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 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 44 1 0 0 0 0 15 45 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 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 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 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > ZINC03857169 $$$$ ZINC03858182 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 8.3409 -6.0694 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3984 -4.6458 -0.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2144 -3.9874 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0288 -4.6958 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8121 -4.0153 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8029 -2.6197 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9909 -1.9210 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1980 -2.5979 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3656 -1.9037 -0.2876 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8510 -1.4717 -1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1463 -0.7238 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1327 0.6447 -1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3206 1.3299 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5228 0.6483 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5367 -0.7194 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3485 -1.4055 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9774 -0.0360 -0.0044 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 -4.7637 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 -4.4248 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 -3.5351 1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0164 -3.2029 1.9774 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 -3.0827 2.5346 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -2.1544 3.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 -1.1681 3.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4783 -0.2524 4.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6717 -0.3168 5.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 -1.2976 5.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 -2.2163 4.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 0.8537 6.8158 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4257 0.9147 6.9441 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 2.0010 6.5338 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 0.2187 8.2322 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3515 -6.4681 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8641 -6.4830 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7634 -6.3431 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0407 -5.7723 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8656 -2.0909 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0197 -2.3392 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1156 -0.8156 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1937 1.1779 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3097 2.3984 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4511 1.1842 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4760 -1.2520 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3594 -2.4740 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 -5.5848 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 -4.8108 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -3.4012 2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2763 -1.1174 3.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 0.5175 5.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 -1.3453 5.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0601 -2.9822 4.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 -0.6511 8.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 0.7166 9.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 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 18 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 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 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 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 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 44 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 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 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC03858182 $$$$ ZINC03860112 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 1.6016 -4.3730 -8.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 -3.9305 -8.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 -2.6327 -8.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 -2.3115 -7.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 -3.3557 -7.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 -1.7902 -8.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 -1.1032 -6.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 -1.3574 -5.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 -2.2733 -5.6821 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 -0.5859 -4.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 -0.7796 -3.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 -2.0330 -3.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 -2.2203 -2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 -1.1625 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 0.0879 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 0.2844 -2.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3867 1.5138 -2.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 -1.3732 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 -1.1155 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4257 -2.1530 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7641 -1.9217 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2904 -0.6480 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4650 0.3957 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1232 0.1563 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9752 1.6460 -0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6473 -0.4120 -0.9268 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5537 -1.3835 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1853 -2.4918 -0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9336 -1.1159 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8521 -2.0507 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4668 -3.1613 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8341 -4.4743 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2279 -5.2260 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5246 -4.3647 1.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6700 -3.1249 1.3623 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 -5.3461 -8.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -4.4945 -8.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 -3.3802 -7.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 -1.6946 -8.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 -0.3621 -7.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 0.1035 -4.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 -2.8609 -3.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 -3.1952 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0103 0.9119 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2118 2.0729 -3.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 -0.6857 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 -2.3996 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0181 -3.1457 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 -2.7330 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 0.9634 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3117 1.8230 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9349 0.4507 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2553 -0.1673 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8773 -1.9479 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4658 -4.8498 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3055 -6.2939 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9399 -4.6323 2.7179 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 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 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 38 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 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 41 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 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 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 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 35 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 M END > ZINC03860112 $$$$ ZINC03860113 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 5.0714 -0.3456 8.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 -1.3003 7.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 -0.8788 7.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 0.2756 8.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 0.5985 8.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 -1.5395 6.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -1.0122 6.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -1.6725 5.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 -2.7142 5.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 -1.1486 5.8831 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 -1.7487 5.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 -3.1266 4.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 -3.7165 4.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3478 -2.9369 3.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3354 -1.5633 3.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 -0.9644 4.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3575 0.3860 4.6222 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4052 -3.5862 2.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6017 -3.9249 3.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6801 -5.1588 4.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7722 -5.4729 4.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7986 -4.5532 5.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7215 -3.3124 4.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6205 -3.0033 3.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7241 -2.4068 4.6035 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9086 -4.8710 5.8707 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2410 -6.1605 6.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6408 -7.0457 5.4961 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2873 -6.4858 6.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5886 -7.7849 7.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0086 -8.8088 6.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4027 -9.9541 6.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9794 -10.6766 5.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3265 -9.9573 4.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9446 -8.8357 5.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1077 -0.3622 8.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8596 -2.1903 7.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3444 1.4729 9.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 -2.4632 6.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 -0.0885 7.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6276 -0.3558 6.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 -3.7380 5.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 -4.7892 4.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 -0.9573 3.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8319 0.8562 3.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7051 -2.8990 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0047 -4.4980 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8839 -5.8773 4.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8289 -6.4358 5.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5583 -2.0424 3.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4237 -2.4781 3.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4384 -4.1631 6.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8458 -5.6997 7.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2709 -8.0384 8.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2803 -10.2397 7.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4676 -11.6277 5.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1368 -10.2411 3.6673 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 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 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 38 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 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 41 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 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 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 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 35 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 M END > ZINC03860113 $$$$ ZINC03860114 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 -9.9794 -10.6766 5.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4027 -9.9541 6.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0086 -8.8088 6.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9446 -8.8357 5.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3265 -9.9573 4.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5886 -7.7849 7.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2873 -6.4858 6.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2410 -6.1605 6.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6408 -7.0457 5.4961 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9086 -4.8710 5.8707 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7986 -4.5532 5.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7722 -5.4729 4.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6801 -5.1588 4.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6017 -3.9249 3.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6205 -3.0033 3.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7215 -3.3124 4.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7241 -2.4068 4.6035 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4052 -3.5862 2.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3478 -2.9369 3.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 -3.7165 4.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 -3.1266 4.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 -1.7487 5.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 -0.9644 4.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3354 -1.5633 3.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3575 0.3860 4.6222 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 -1.1486 5.8831 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -1.6725 5.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 -2.7142 5.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -1.0122 6.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 -1.5395 6.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 -0.8788 7.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 -1.3003 7.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 -0.3456 8.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 0.5985 8.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 0.2756 8.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4676 -11.6277 5.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2803 -10.2397 7.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1368 -10.2411 3.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2709 -8.0384 8.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8458 -5.6997 7.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4384 -4.1631 6.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8289 -6.4358 5.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8839 -5.8773 4.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5583 -2.0424 3.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4237 -2.4781 3.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7051 -2.8990 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0047 -4.4980 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 -4.7892 4.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 -3.7380 5.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 -0.9573 3.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8319 0.8562 3.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6276 -0.3558 6.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 -0.0885 7.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 -2.4632 6.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8596 -2.1903 7.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1077 -0.3622 8.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3444 1.4729 9.2761 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 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 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 38 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 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 41 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 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 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 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 35 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 M END > ZINC03860114 $$$$ ZINC03866730 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 2.6925 -0.3803 9.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 -0.8618 8.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 -2.0485 8.3871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5977 0.0261 8.1011 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 -0.4247 7.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 -1.6074 7.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 -2.0562 7.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 -1.3328 6.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 -0.1451 5.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 0.3051 6.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 0.6324 4.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 1.7676 4.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 0.1767 4.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 0.8303 2.9483 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8152 1.1816 2.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2478 1.8614 1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 1.9235 0.7195 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 1.1188 1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4289 0.8611 1.7841 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 1.1398 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 2.1287 0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 1.6795 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6611 2.5864 1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 3.9426 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 4.3919 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 3.4850 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7232 0.9148 3.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0677 0.6044 3.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9324 0.3444 4.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4929 0.3953 5.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1718 0.7052 6.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2884 0.9640 5.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4409 0.1172 7.0903 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.0292 0.1646 8.3404 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6960 -0.1774 6.8210 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3609 0.1621 10.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2966 -1.2356 9.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 0.2809 8.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 0.9776 8.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -2.1776 8.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 -2.9759 7.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 -1.6869 5.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 1.2219 6.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 2.0580 4.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 2.3968 3.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5246 -0.5926 4.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2285 2.2244 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 1.5570 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3128 0.2149 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 0.6200 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 2.2353 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 4.6511 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 5.4515 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 3.8361 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4129 0.5687 2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9630 0.1025 4.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8407 0.7423 7.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2608 1.2057 5.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 43 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 47 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 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 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 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M CHG 2 33 1 35 -1 M END > ZINC03866730 $$$$ ZINC03866753 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -5.3605 2.8448 1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5973 3.1965 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5559 3.1614 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0081 4.5774 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8379 5.6668 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3123 6.9365 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 7.1355 0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 6.0311 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 4.7549 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 6.5561 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3884 5.8757 0.4441 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 4.4751 0.4336 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4996 3.7752 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5596 4.3591 0.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 2.2983 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 1.6242 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2236 0.2453 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -0.4702 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6085 0.1912 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6481 1.5702 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1003 -0.7297 -0.0376 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1533 0.1137 0.4083 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 -2.0095 0.5301 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 -0.9687 -1.6587 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4734 0.1280 -2.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 1.2761 -2.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2571 2.3563 -2.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7384 2.3003 -4.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 1.1611 -4.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 0.0744 -3.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 -1.3552 -4.3502 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 8.0135 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 8.8224 0.8387 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1653 8.2883 0.9535 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1608 3.5681 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7866 1.8460 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 2.8699 2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7969 2.4732 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0122 3.4119 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9820 2.1626 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3563 3.8847 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9060 5.5209 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9698 7.7785 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 3.9061 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4904 4.0091 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 2.1814 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 -0.2773 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 -1.5499 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 2.0853 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 -1.8700 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 1.3228 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 3.2479 -2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8416 3.1484 -4.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 1.1206 -5.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 9.1785 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 34 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 44 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 45 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 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC03866753 $$$$ ZINC03866773 -OEChem-08230709443D 58 60 0 0 0 0 0 0 0999 V2000 -7.5231 -5.6115 -9.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2488 -4.4293 -8.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3908 -4.9486 -7.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8165 -3.5212 -9.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2797 -3.6480 -7.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1598 -3.0786 -8.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2698 -2.3619 -7.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5006 -2.2137 -6.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6221 -2.7909 -5.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5122 -3.5015 -6.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6267 -1.5091 -5.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9279 -1.3977 -4.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8557 -0.5882 -3.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9870 0.7858 -3.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 1.5327 -2.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 0.8993 -2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7565 -0.4866 -2.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 -1.2223 -2.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8344 1.6932 -1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 2.8872 -1.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 1.0938 -1.1684 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 1.8243 -0.4456 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 1.2222 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 -0.2495 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 -1.0023 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 -2.3790 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 -3.0245 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 -2.2861 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5868 -0.8997 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7364 -0.1750 0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8402 -2.9233 0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 -4.3828 0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1187 -6.2585 -8.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2241 -6.1767 -10.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7095 -5.2416 -10.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9078 -4.1064 -7.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0918 -5.5137 -8.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9864 -5.5956 -7.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0029 -3.1512 -10.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5175 -4.0863 -10.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3335 -2.6790 -9.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9804 -3.1944 -9.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3954 -1.9169 -8.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8015 -2.6809 -4.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3881 -3.9466 -6.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9699 -2.3926 -3.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8913 -0.9034 -4.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8569 1.2745 -3.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 2.6050 -2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8873 -0.9822 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 -2.2951 -3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 0.1576 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 1.8003 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 -0.5048 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 -2.9583 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1148 -0.0247 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1922 -3.1015 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -4.7702 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 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 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 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 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 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 50 1 0 0 0 0 18 51 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 52 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > ZINC03866773 $$$$ ZINC03867592 -OEChem-08230709443D 53 57 0 0 0 0 0 0 0999 V2000 2.0732 8.0477 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 7.3310 0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 5.9746 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 5.3504 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2607 3.9925 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1007 3.2072 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 1.7894 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 1.0765 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2314 1.7639 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 3.0813 0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 3.8280 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 5.2301 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7353 0.8460 0.0203 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 2.2036 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3303 1.6408 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5006 0.4400 0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3913 2.4719 0.0449 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6885 1.9531 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6677 2.6642 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9464 2.1559 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2592 0.9376 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2792 0.2235 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9947 0.7340 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8837 -0.9417 0.8908 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4500 -1.6378 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1720 -0.9375 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9810 -1.8133 0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4299 0.1827 -0.2007 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2842 0.4237 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4825 1.0938 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 1.4574 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6755 0.8103 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 -0.2060 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9623 -0.5754 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7422 0.0688 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8722 9.1189 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 7.7743 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 7.7965 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 5.9517 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2327 3.5217 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.0033 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 5.7216 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7862 2.8045 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 2.8273 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2567 3.4292 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4261 3.6153 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7037 2.7087 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2347 0.1842 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 2.2474 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 1.0942 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8807 -0.7129 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -1.3693 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 -0.2199 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 41 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 11 12 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 45 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 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 28 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 26 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 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 33 34 2 0 0 0 0 33 51 1 0 0 0 0 34 35 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 M END > ZINC03867592 $$$$ ZINC03867647 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 -10.4022 4.0436 2.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0577 3.6224 2.9838 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8377 2.2839 3.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8916 1.3955 2.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6671 0.0342 3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3900 -0.4438 3.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3332 0.4364 3.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5513 1.8025 3.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4806 2.6969 3.4462 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2463 2.3369 3.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0759 1.2706 2.4896 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 3.2591 3.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 2.6590 2.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 3.3644 2.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 4.6094 3.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 5.3260 3.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6204 4.8092 3.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6516 3.5718 2.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5285 2.8382 2.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 1.5151 1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 0.9205 1.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 0.9649 1.4012 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6915 -0.2410 0.6884 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 -0.7150 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 0.1099 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9435 1.5039 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 2.2720 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 1.6695 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 0.2884 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 -0.4989 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3927 -1.8533 0.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6610 -0.2964 0.5371 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9904 -1.0768 2.8734 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.4380 5.1317 2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7533 3.6219 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0408 3.6985 3.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8893 1.7659 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2188 -1.5072 3.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3376 0.0607 3.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6280 3.5748 3.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 3.4360 4.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2552 4.2069 2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6751 5.0187 3.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5896 6.2950 4.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 5.3769 3.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5863 3.1713 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 1.4060 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -1.7137 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 1.9792 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 3.3489 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2209 2.2787 0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 -2.2668 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9596 -0.4416 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 37 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 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 40 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 41 1 0 0 0 0 12 42 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 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 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 47 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 48 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 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC03867647 $$$$ ZINC03867892 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 9.1844 -0.1125 -1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4337 0.8780 -1.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0280 2.0996 -2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3888 2.3049 -1.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1308 1.2969 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5277 0.0932 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4502 1.4907 -1.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9780 3.4841 -2.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2309 3.1598 -2.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7451 2.9824 -4.0862 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0401 1.8415 -4.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2896 1.6927 -5.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5823 0.5376 -6.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6372 -0.4673 -6.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3951 -0.3240 -5.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0909 0.8231 -4.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9621 -1.7236 -6.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5659 -1.5430 -8.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8908 -2.7992 -9.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1309 -2.9401 -9.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4371 -4.0897 -10.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4879 -5.1081 -10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2362 -4.9566 -9.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9455 -3.8039 -9.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7829 -6.2489 -11.2941 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1423 -6.1748 -12.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0412 -4.8964 -13.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0563 -3.9667 -12.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9653 -2.7702 -13.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8446 -2.4802 -14.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8251 -3.3900 -14.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9344 -4.5997 -14.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8978 -5.4916 -14.6508 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6844 -3.0974 -15.9928 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7233 -1.0544 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3869 0.7115 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1080 -0.6891 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0400 1.2264 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0114 4.1215 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0479 4.0856 -2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0266 2.4782 -5.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5500 0.4190 -6.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6621 -1.1124 -5.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1213 0.9334 -4.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0317 -1.9228 -6.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4097 -2.5616 -6.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4963 -1.3437 -8.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1183 -0.7050 -8.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8623 -2.1500 -9.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4069 -4.2002 -10.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4977 -5.7403 -10.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9779 -3.6855 -8.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5142 -7.0523 -13.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3681 -4.1869 -12.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2046 -2.0544 -13.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7652 -1.5398 -15.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6511 -6.0711 -15.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4889 -2.6431 -15.7071 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 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 40 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 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 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 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 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 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 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 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > ZINC03867892 $$$$ ZINC03867893 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 -0.7169 -10.3359 3.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6162 -10.0784 2.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0519 -8.7616 2.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 -7.7101 2.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2139 -7.9869 2.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 -9.2962 3.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1174 -6.9723 2.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 -6.4280 2.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 -8.4822 2.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 -7.2539 2.1575 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 -6.9939 1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 -7.6194 2.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5150 -7.3562 2.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 -6.4672 1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8984 -5.8396 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 -6.0973 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 -6.1808 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7796 -5.0001 2.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2354 -4.7138 1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2088 -5.3371 2.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5434 -5.0833 2.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9108 -4.1868 1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9228 -3.5572 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5923 -3.8244 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2329 -3.9260 1.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9905 -3.4682 2.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3908 -3.0470 3.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0793 -2.5590 3.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5215 -2.1660 4.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2516 -2.2511 5.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5507 -2.7314 5.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1272 -3.1373 4.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3985 -3.6144 4.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2608 -2.8108 6.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0512 -11.3537 3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3238 -10.8930 2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6714 -9.5076 3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 -6.7535 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 -6.1316 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 -9.2944 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 -8.3104 3.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2801 -7.8423 3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 -5.1465 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8052 -5.6073 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9218 -7.0603 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4646 -5.9354 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1855 -4.1207 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6428 -5.2456 3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9231 -6.0270 3.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3022 -5.5736 2.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2000 -2.8631 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8273 -3.3386 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0587 -3.3983 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5049 -2.4910 2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5093 -1.7899 4.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8055 -1.9409 6.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0706 -2.9366 4.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1646 -3.6540 7.2833 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 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 40 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 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 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 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 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 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 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 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > ZINC03867893 $$$$ ZINC03868190 -OEChem-08230709443D 52 54 0 0 0 0 0 0 0999 V2000 -4.0143 3.0791 7.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 3.8115 7.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2199 3.6068 5.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 2.7222 4.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1619 2.5148 3.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 3.1979 3.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 4.0827 4.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 4.2888 5.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5032 5.1583 6.3962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 5.8239 6.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 6.7404 7.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 6.8162 8.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 7.4759 6.9574 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6389 8.4003 7.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 8.1389 9.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 9.0504 10.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 10.2280 9.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 10.4948 8.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 9.5843 7.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 9.9198 5.9141 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 1.5725 2.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0706 1.2024 1.6747 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 1.2871 1.6857 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 1.0117 0.2958 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 -0.2580 -0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5427 1.3103 0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 2.2024 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 1.9135 -1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8237 2.8495 -2.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 4.0706 -2.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 4.3573 -1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 3.4233 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7672 3.3334 6.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8044 2.0105 7.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3854 3.3348 8.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 2.1931 5.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 3.0360 2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 4.6131 4.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 5.0848 5.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 6.4076 5.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8221 7.3646 6.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 7.2218 9.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 8.8452 11.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 10.9410 10.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1254 11.4155 8.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7491 1.1904 2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 1.5071 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 0.9580 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6513 2.6254 -3.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 4.8004 -3.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3795 5.3111 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 3.6473 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 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 21 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 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 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 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 3 0 0 0 21 46 1 0 0 0 0 22 23 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 26 2 0 0 0 0 24 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > ZINC03868190 $$$$ ZINC03868658 -OEChem-08230709443D 61 64 0 1 0 0 0 0 0999 V2000 7.6733 3.6029 2.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2245 4.2676 1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8701 4.3373 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9645 3.7427 2.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4130 3.0829 3.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7677 3.0087 3.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4879 3.8191 1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 2.6814 1.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 2.5993 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 3.4549 1.1045 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 1.5680 -0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 1.4786 -0.3933 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6644 1.8606 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2849 2.3100 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 3.7619 -1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 4.5807 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7774 5.9107 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4971 6.4271 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5172 5.6048 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 4.2743 -1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 7.7364 -0.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 0.0398 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4564 -0.7415 -1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -0.3791 -0.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9863 -1.7363 -0.6614 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2136 -2.1396 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2924 -1.1590 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1790 -1.2355 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0327 -2.2378 1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8807 -2.2740 2.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8920 -1.3268 3.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0568 -0.3339 2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2034 -0.2683 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3519 0.7343 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5215 0.7881 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4960 -0.1386 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 -0.0474 -2.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7315 3.5481 2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9320 4.7321 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5194 4.8566 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7052 2.6221 3.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1184 2.4897 4.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 4.7418 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9314 3.8057 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 0.8849 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 1.9677 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 2.1943 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 4.1793 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 6.5487 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 6.0043 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 3.6337 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 8.3236 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3715 0.2592 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4407 -3.1953 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2527 -2.9781 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7667 -3.0473 3.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5512 -1.3767 3.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8455 0.3936 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1351 1.4702 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6601 1.5695 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0465 -0.4778 -3.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 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 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 7 44 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 45 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 37 61 1 0 0 0 0 M END > ZINC03868658 $$$$ ZINC03868659 -OEChem-08230709443D 61 64 0 1 0 0 0 0 0999 V2000 1.3773 18.6860 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 17.9304 2.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4982 16.6106 2.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 16.0467 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 16.8040 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 18.1222 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 14.6081 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 13.7533 0.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8319 12.4286 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8824 11.9984 1.0757 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 11.5795 0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 10.1380 0.1427 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7459 9.8674 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 9.7713 -1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 10.4221 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4985 11.6822 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7413 12.2833 -1.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8092 11.6168 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 10.3502 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 9.7557 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0340 12.2039 -0.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 9.3904 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 10.0018 0.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 8.0427 0.1431 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 7.3477 0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3707 6.0517 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 5.3258 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 4.2616 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 3.8987 -1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 2.9045 -2.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 2.2359 -2.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 2.5634 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5335 3.5875 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 3.9530 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 4.9453 1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 5.6376 1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 6.6214 2.4424 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 19.7170 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 18.3709 2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2753 16.0203 3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0242 16.3647 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 18.7127 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 14.3374 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 14.4800 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 11.9229 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 8.6889 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 10.1216 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6679 12.1988 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8824 13.2694 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4545 9.8294 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2344 8.7699 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5909 12.0143 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 7.5539 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 5.5082 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 4.4068 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 2.6286 -3.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 1.4487 -2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 2.0392 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 3.4397 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4826 5.2043 2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 6.3036 3.2191 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 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 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 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 7 44 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 45 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 37 61 1 0 0 0 0 M END > ZINC03868659 $$$$ ZINC03880391 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -3.7149 9.8530 10.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 9.1681 8.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6795 7.9960 9.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 9.8565 7.8157 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8498 9.2606 6.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 10.0427 6.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 9.4550 5.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 8.0830 4.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 7.3017 5.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9102 7.8889 6.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 7.4876 3.9049 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3644 8.2698 3.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 7.6793 2.3066 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 8.3989 1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 9.7880 1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 10.3723 2.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 9.5887 3.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 11.7528 2.5789 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 12.3320 3.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 11.9998 3.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 12.5706 3.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0569 13.4792 4.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2624 13.8160 5.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 13.2453 4.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 10.6240 0.7671 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9634 10.9600 1.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 10.9760 -0.3418 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9313 7.7726 0.6799 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 6.3852 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6683 5.7461 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 4.3757 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 3.6388 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 4.2713 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 5.6419 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9972 10.2803 10.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3405 10.6466 9.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3413 9.1274 10.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 10.7646 7.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 11.1101 6.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 10.0627 4.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 6.2348 5.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 7.2813 7.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 6.5272 3.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 12.3162 2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 11.2934 2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 12.3100 3.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 13.9269 5.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 14.5259 5.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 13.5091 4.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 8.2975 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7541 6.3205 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 3.8785 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 2.5668 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 3.6929 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0078 6.1353 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 38 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 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 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 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 44 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 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03880391 $$$$ ZINC03889394 -OEChem-08230709443D 61 64 0 1 0 0 0 0 0999 V2000 3.2006 15.2942 8.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 14.1044 8.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 12.9714 8.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 11.8794 7.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 11.9202 6.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 13.0580 5.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4286 14.1484 6.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 10.8174 5.5715 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 10.8622 4.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 9.5572 3.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 9.2744 2.8583 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5073 8.0736 2.4032 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6499 7.5178 2.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 8.4460 3.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 8.2928 4.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 8.3271 5.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0427 8.1698 5.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1427 7.9907 5.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9881 7.9618 3.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7339 8.1124 3.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1749 5.8838 2.3352 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.3081 1.4063 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8360 5.4296 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 6.1282 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 3.8529 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 3.3566 1.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 3.1028 0.7343 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 1.7500 0.4088 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 1.0566 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 1.7340 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 3.0657 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 3.6922 -1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6439 3.0097 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6709 1.6933 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 1.0472 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 -0.2463 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 15.2026 9.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 16.2073 8.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 15.3334 9.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 12.9402 9.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 10.9949 8.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5887 13.0913 4.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 15.0348 6.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 10.0220 5.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9575 11.0232 4.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 11.6783 3.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9288 8.4721 6.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1664 8.1919 7.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 7.8727 5.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8490 7.8217 3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6137 8.0894 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 5.7815 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 7.1807 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 6.0067 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 3.4996 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 -0.0162 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 3.6029 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4312 4.7208 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5653 3.5090 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6120 1.1677 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 -0.3520 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 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 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 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 21 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 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC03889394 $$$$ ZINC03889395 -OEChem-08230709443D 61 64 0 1 0 0 0 0 0999 V2000 -4.4489 -12.5808 7.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9814 -11.2932 6.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 -10.1335 7.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5126 -8.9520 7.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1222 -8.9294 5.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 -10.0951 5.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 -11.2743 5.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6889 -7.7360 5.2038 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 -7.7140 3.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 -6.3171 3.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 -5.8198 3.5104 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 -4.6010 3.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 -4.2490 2.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 -5.3325 2.9209 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0452 -5.4184 2.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9392 -5.6061 3.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2940 -5.6841 3.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7591 -5.5877 2.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8704 -5.4064 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5150 -5.3215 1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 -2.6768 2.0941 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 -1.8142 2.1458 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0086 -2.3880 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 -1.6647 3.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 -0.4499 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9844 0.0923 1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1736 0.1678 0.9903 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0359 1.4361 0.4113 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 1.9849 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 1.1861 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 -0.1988 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 -0.9397 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5003 -0.3181 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6119 1.0508 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4902 1.8110 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 3.1562 -0.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5271 -12.6767 7.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 -13.4220 7.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2076 -12.5749 8.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2449 -10.1517 8.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 -8.0466 7.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -10.0800 3.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 -12.1818 5.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 -6.9218 5.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1125 -8.0255 3.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4401 -8.3967 3.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5762 -5.6866 4.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9904 -5.8257 4.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8184 -5.6538 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2365 -5.3315 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 -5.1796 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 -2.6514 4.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 -1.1452 3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0419 -1.0909 4.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 -0.2658 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 3.0269 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 -0.6881 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -2.0099 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3778 -0.9063 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5749 1.5284 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7022 3.4414 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 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 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 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 21 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 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC03889395 $$$$ ZINC03889418 -OEChem-08230709443D 51 53 0 0 0 0 0 0 0999 V2000 -12.6942 1.8617 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4782 0.5887 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0538 0.1236 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7734 -0.6634 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5578 -0.0353 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3764 -0.7493 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4007 -2.0957 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6220 -2.7418 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8165 -2.0159 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0104 -2.6350 -0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6555 -4.1799 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6375 -4.7400 0.7011 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5902 -3.9505 1.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4809 -4.5348 1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4258 -5.7455 1.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3334 -3.7059 2.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1427 -4.3129 2.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 -3.5366 2.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1778 -2.1490 2.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3638 -1.5415 2.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4345 -2.3119 2.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 -1.3660 3.2772 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8654 -0.1815 2.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 0.1559 1.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 0.7066 3.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 0.3220 4.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 1.1555 4.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 2.3714 4.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 2.7600 3.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5565 1.9352 2.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 2.4207 1.1890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -12.5681 2.5778 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9983 2.1951 1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6042 -0.1273 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8941 0.9882 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8327 -0.5084 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5299 1.0186 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4315 -0.2502 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4766 -2.6493 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3546 -2.5592 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5270 -4.7680 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6636 -2.9834 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 -5.3898 2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 -4.0049 3.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4428 -0.4644 2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3531 -1.8397 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5037 -1.6735 3.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 -0.6265 4.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 0.8588 5.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 3.0196 4.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 3.7101 2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 0 3 35 1 0 0 0 0 3 36 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 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 7 39 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 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 13 14 1 0 0 0 0 13 42 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 43 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 22 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 M END > ZINC03889418 $$$$ ZINC03889565 -OEChem-08230709443D 57 60 0 1 0 0 0 0 0999 V2000 -2.7376 11.6700 -0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 10.9058 -2.5097 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 11.9042 -3.4467 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2762 9.9199 -2.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 10.0538 -2.2138 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3821 10.6835 -2.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8249 11.3656 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 12.7122 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 13.3369 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 12.6176 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 11.2725 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 10.6455 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8105 8.9559 -0.4162 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 8.7405 -1.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1006 8.3189 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 7.0200 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1415 6.1232 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0308 6.5512 -1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 7.8500 -2.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 4.7303 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2251 4.3335 0.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1749 3.8971 -0.5642 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 2.5471 -0.2068 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 1.7285 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 2.2410 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 1.7060 -2.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 0.6938 -2.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 0.2219 -4.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 0.7331 -4.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 1.7252 -3.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 2.2317 -2.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4129 3.2437 -1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 3.7259 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 3.2446 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1614 3.7556 0.8597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8739 12.2117 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5677 12.3623 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 10.8951 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 9.9225 -2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3036 11.4197 -3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0596 13.2755 -1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 14.3883 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 13.1072 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 10.7109 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8995 9.0121 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 6.6935 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7721 5.8622 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 8.1800 -2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 4.2321 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 0.6712 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 0.2890 -2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9616 -0.5586 -4.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0952 0.3429 -5.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2525 2.1115 -4.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 3.6422 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3935 4.5029 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 3.3401 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 6 40 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 41 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 35 57 1 0 0 0 0 M END > ZINC03889565 $$$$ ZINC03889921 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -1.6037 0.1682 4.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 0.1921 5.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 0.8003 6.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 1.3795 6.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 1.9920 8.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 2.0126 9.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6391 1.4378 8.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0196 0.8403 7.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6214 0.1201 7.5980 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2429 0.2579 8.8684 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1968 0.6415 6.4079 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4081 -1.5031 7.3489 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 -2.2988 8.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 -1.8682 9.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -2.6547 10.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 -3.8753 10.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8930 -4.3092 9.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4364 -3.5246 8.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 -4.9522 11.7243 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 1.3450 5.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 0.7388 4.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 1.9140 5.8083 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 2.4925 4.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3444 2.4430 3.6501 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 3.1804 4.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 3.8765 3.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 4.2034 2.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 4.1376 1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 4.4460 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 4.8200 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7051 4.8869 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 4.5861 2.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5898 5.2539 1.9767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0511 4.3820 -0.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 -0.3017 3.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 -0.2564 5.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 2.4411 8.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0991 2.4809 9.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 1.4672 9.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6631 -1.9014 6.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 -0.9174 8.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 -2.3186 10.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 -5.2622 9.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -3.8637 8.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 0.7066 3.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 1.8934 6.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7194 3.1303 5.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7183 4.1943 3.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3817 3.8471 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6008 5.0601 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 4.6431 3.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 4.5140 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 5.2096 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 20 2 0 0 0 0 5 6 2 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 8 2 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 40 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 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 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 43 1 0 0 0 0 18 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 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 25 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > ZINC03889921 $$$$ ZINC03889923 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -3.5604 -0.7562 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 -2.1154 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 -2.7595 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 -1.9842 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 -2.6290 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 -3.9884 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 -4.7520 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1609 -4.1609 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6208 -5.1471 0.5002 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4001 -4.6881 -0.5958 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2002 -6.4989 0.6227 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4779 -4.7920 1.8719 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9471 -5.1011 3.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 -6.3487 3.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8526 -6.6497 4.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 -5.7136 5.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4651 -4.4719 5.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9901 -4.1634 4.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -6.1319 7.3114 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 -0.5773 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4033 0.0162 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 0.2059 0.4542 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0182 1.4043 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 1.8460 1.5241 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 2.1773 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 3.3762 1.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 4.1537 1.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 3.6488 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 4.3865 1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7999 5.6205 2.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6171 6.1239 2.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 5.3969 2.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 7.3329 3.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9759 3.8992 1.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5225 -0.2696 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4090 -2.6981 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -2.0497 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 -4.4820 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 -5.8289 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3483 -4.3694 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3496 -7.0813 2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4084 -7.6181 4.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 -3.7430 6.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4333 -3.1938 3.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 1.0928 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 -0.1120 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1407 1.7874 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 3.7662 2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 2.6868 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7128 6.1909 2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 5.7894 2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 7.2880 4.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4847 3.3632 1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 20 2 0 0 0 0 5 6 2 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 8 2 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 40 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 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 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 43 1 0 0 0 0 18 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 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 25 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > ZINC03889923 $$$$ ZINC03890965 -OEChem-08230709443D 57 59 0 0 0 0 0 0 0999 V2000 2.0556 8.3909 -6.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 7.3123 -6.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 6.6190 -6.5468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6688 7.1181 -4.7170 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 6.0568 -4.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 5.7197 -4.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 4.6720 -3.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 3.9468 -2.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 4.2917 -2.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 5.3370 -3.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6378 2.8234 -1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 2.4646 -2.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0673 2.1951 -0.9167 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 1.0711 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2337 -0.0864 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.2130 -1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 0.5953 -2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 0.4752 -2.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8216 -0.4510 -2.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -1.2588 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4491 -1.1463 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7888 1.1465 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4185 2.1871 0.3313 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3036 0.0627 0.9717 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5074 0.1613 1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4206 -0.8883 1.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 -0.7961 2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9030 0.3578 3.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9857 1.4125 3.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 1.3117 2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1773 0.4621 3.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4312 1.4653 4.4156 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0603 -0.5553 3.7439 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2938 -0.3834 4.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 8.9046 -6.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5802 7.9427 -7.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3194 9.1055 -7.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 7.7166 -4.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8257 6.2805 -4.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 4.4104 -3.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 3.7360 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 5.6010 -2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 2.5228 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1232 -0.9187 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9468 1.3150 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 1.1019 -3.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 -0.5437 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 -1.9790 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -1.7769 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 -0.7860 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1946 -1.7776 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3152 -1.6127 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2095 2.3050 3.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0881 2.1259 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0624 -0.2325 5.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8316 0.4844 4.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9134 -1.2732 4.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 38 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 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 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 41 1 0 0 0 0 10 42 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 43 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > ZINC03890965 $$$$ ZINC03892160 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -1.1512 2.3679 11.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2908 2.7107 12.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 1.4769 11.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 0.6879 13.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 -0.4519 12.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 -0.8147 11.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 -0.0310 10.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 1.1251 10.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 1.6903 9.5034 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 2.4997 9.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 0.9487 8.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 -0.1180 9.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7622 -1.1588 8.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 -0.9348 7.5248 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 0.3576 6.9842 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9471 0.5779 5.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5238 -0.3254 5.2069 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8689 1.9174 5.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 2.9840 5.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 4.2314 5.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7266 4.4282 4.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2797 3.3744 3.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 2.1215 3.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8943 3.6343 1.6666 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8610 2.6199 1.4304 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2014 5.0180 1.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 3.3485 0.6203 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4661 4.0959 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 5.4314 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 6.1675 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 5.5766 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 4.2488 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 3.5046 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 1.8356 -0.0356 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5299 1.5967 12.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7712 3.2603 11.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1796 2.0026 10.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 3.0760 13.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 3.4819 11.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 0.9628 14.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 -1.0577 13.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -1.7025 11.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 1.1735 7.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8863 -2.1087 9.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 1.0937 7.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 2.8328 6.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 5.0574 5.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 5.4080 3.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7920 1.3006 3.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7268 2.6623 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4700 5.8940 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 7.2062 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 6.1548 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 3.7915 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 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 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 42 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 43 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 M END > ZINC03892160 $$$$ ZINC03892800 -OEChem-08230709443D 48 51 0 0 0 0 0 0 0999 V2000 -6.3006 0.6876 2.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5124 1.2817 3.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3357 1.7634 2.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9516 1.6596 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7268 1.0530 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9030 0.5701 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3108 0.9317 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0058 0.7092 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3946 0.3541 -2.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0679 0.2159 -3.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0818 0.1977 -2.4725 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 0.3537 -1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 0.2323 -1.1658 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 -0.1151 -2.1641 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 -0.1415 -2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 0.0824 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 0.0282 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 0.2387 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7757 0.5041 1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 0.5548 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 0.3512 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7621 0.4059 -1.7342 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.7679 -0.0969 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -0.1339 -3.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 0.8204 -4.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0547 0.4920 -5.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1763 -0.7883 -6.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9313 -1.7408 -5.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 -1.4150 -4.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 -1.1098 -7.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7573 2.1370 -0.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6645 0.3152 3.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8155 1.3693 4.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2784 2.2253 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9574 0.1066 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0422 1.0194 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6293 -0.3278 -2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 -0.1785 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8161 0.1968 2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2235 0.6681 2.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6182 0.7579 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 1.2692 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 1.8184 -3.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 1.2329 -6.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 -2.7374 -5.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 -2.1567 -3.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0918 -0.9516 -8.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3930 1.4906 -0.4450 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 32 1 0 0 0 0 2 3 2 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 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 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 23 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 24 1 0 0 0 0 12 13 2 0 0 0 0 12 23 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 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 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 22 42 1 0 0 0 0 24 29 2 0 0 0 0 24 25 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 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > ZINC03892800 $$$$ ZINC03914614 -OEChem-08230709443D 64 68 0 0 0 0 0 0 0999 V2000 0.4321 -1.8633 7.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 -3.1342 7.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 -3.8961 7.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 -3.3872 6.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 -2.1184 5.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 -1.3545 6.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7143 -4.2179 5.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 -4.4548 4.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 -5.3050 3.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 -4.8161 3.3988 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -3.5905 2.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 -2.5607 3.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 -1.3354 2.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 -1.1103 1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 -2.1388 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 -3.3653 1.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 0.2114 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.1555 1.3451 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 2.4333 0.7803 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 2.8125 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6491 3.8940 -0.5367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 1.8848 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 0.4394 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 -6.6828 4.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3627 -7.2470 5.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 -8.5406 5.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 -9.2879 5.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 -8.7373 4.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 -7.4394 4.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -6.8995 3.9495 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1721 -10.5616 5.9152 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0248 -3.4907 5.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 -2.3700 5.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4940 -1.7058 5.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4287 -2.1564 6.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1612 -3.2738 6.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9593 -3.9410 6.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 -1.2679 7.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -3.5318 8.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -4.8890 7.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9562 -1.7225 4.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 -0.3617 5.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7658 -5.1760 6.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 -3.4975 3.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2895 -4.9658 3.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 -2.7346 4.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2395 -0.5403 2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 -1.9638 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7426 -4.1605 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1095 3.0520 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 2.1156 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 2.0114 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1809 -0.2402 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 0.2514 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2741 -6.6687 5.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2532 -8.9764 5.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 -9.3221 4.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -6.4458 4.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 -10.6333 6.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 -2.0155 4.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7028 -0.8326 4.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3678 -1.6353 6.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8913 -3.6256 7.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7503 -4.8140 7.2923 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 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 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 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 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 48 1 0 0 0 0 16 49 1 0 0 0 0 17 23 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 50 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 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC03914614 $$$$ ZINC03922214 -OEChem-08230709443D 55 57 0 0 0 0 0 0 0999 V2000 -11.5895 8.6075 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5384 8.3529 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7118 7.0705 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9282 6.0311 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9769 6.2927 1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8086 7.5799 1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1102 4.6509 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3840 4.0912 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5477 2.8043 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4511 2.0681 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1834 2.6144 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0037 3.9067 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7220 4.4612 -0.6401 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6463 3.6599 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7826 2.4525 -0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4207 4.1973 -0.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3083 3.2741 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0071 4.0632 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8349 3.0904 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 3.8635 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9611 4.2047 -0.9977 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 3.7691 -2.2234 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 4.0342 -3.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4568 3.5020 -4.8659 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6604 4.7184 -3.3336 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 4.2323 1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 3.8623 2.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 4.2152 3.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7988 4.9254 3.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 5.2908 2.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7374 4.9489 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4575 9.6125 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1451 9.1591 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4530 6.8729 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3698 5.4904 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0690 7.7845 2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2424 4.6622 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5354 2.3699 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5870 1.0615 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3317 2.0350 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6066 5.4227 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2466 2.6457 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4619 2.6472 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0687 4.6916 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8534 4.6901 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 2.4042 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9437 2.5245 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 3.2767 -2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 5.0200 -2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 4.9092 -4.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 3.3040 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4656 3.9326 4.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 5.1955 4.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7497 5.8448 2.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 5.2348 0.5183 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 32 1 0 0 0 0 2 3 2 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 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 36 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 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > ZINC03922214 $$$$ ZINC03926519 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 4.1131 6.2484 13.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 6.7379 12.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8427 7.3385 11.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 7.4503 11.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 6.9634 13.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 6.3586 14.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 8.0406 10.9985 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 7.3208 9.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 7.9283 8.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 7.1866 7.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 5.8496 7.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3709 5.3100 8.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 6.0498 9.8148 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3299 5.0598 6.5998 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 5.6192 5.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 6.8695 5.1723 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 7.4395 3.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 6.7146 2.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 5.3984 3.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 4.8924 4.3128 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5947 4.6337 2.0183 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 3.2547 2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 2.6394 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 1.2208 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 0.9584 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 -0.3428 1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7644 -1.3817 1.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4395 -1.1193 1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 0.1819 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2956 -3.0402 1.8252 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -3.7746 2.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 -2.9668 2.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7575 -3.6496 0.3563 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 7.4863 1.1577 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7509 5.7795 14.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 6.6503 12.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 7.7210 10.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 7.0532 13.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 5.9757 14.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3276 8.9670 8.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 7.6328 6.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 4.2738 8.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 4.1211 6.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 8.4595 3.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6148 5.0115 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 3.2495 2.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 2.6723 2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6381 2.6446 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 3.2218 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9657 1.7697 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7074 -0.5478 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7299 -1.9309 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 0.3869 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7002 -3.0960 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0854 -4.5601 0.2904 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 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 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 38 1 0 0 0 0 6 39 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 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 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 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 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 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC03926519 $$$$ ZINC03937181 -OEChem-08230709443D 49 52 0 1 0 0 0 0 0999 V2000 1.5356 10.0032 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 8.5890 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 8.1579 1.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 7.8031 -0.8081 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 6.5267 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 5.5146 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 4.2570 -1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 4.0038 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 5.0186 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 6.2740 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 2.3985 -0.0763 S 0 3 1 0 0 0 0 0 0 0 0 0 -2.0867 1.9614 -1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 2.7434 -2.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 2.3962 -4.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 1.2742 -4.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 0.4961 -3.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8858 0.8376 -1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 0.9366 -5.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 1.3592 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 0.0034 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -0.8289 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8164 -2.2182 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 -2.9658 0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1889 -2.3570 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 -0.9877 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 -0.2078 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 1.1639 0.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 3.5522 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 1.9234 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3055 3.1331 0.1637 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 -0.5556 0.1946 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 10.6724 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1482 10.2970 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1295 10.0631 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 8.1212 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 5.7114 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 3.4697 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 4.8235 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 7.0613 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1291 3.6197 -2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 3.0010 -4.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9574 -0.3774 -3.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 0.2313 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 1.3333 -5.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 -2.6988 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 -4.0392 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 -2.9617 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -0.5229 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 -1.5186 0.2829 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 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 19 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 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 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 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 29 2 0 0 0 0 19 20 1 0 0 0 0 20 31 1 0 0 0 0 20 21 2 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 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 27 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 31 49 1 0 0 0 0 M CHG 1 11 1 M END > ZINC03937181 $$$$ ZINC03937181 -OEChem-08230709443D 49 52 0 1 0 0 0 0 0999 V2000 1.5356 10.0032 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 8.5890 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 8.1579 1.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 7.8031 -0.8081 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 6.5267 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 5.5146 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 4.2570 -1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 4.0038 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 5.0186 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 6.2740 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 2.3985 -0.0763 S 0 3 1 0 0 0 0 0 0 0 0 0 -2.0867 1.9614 -1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 2.7434 -2.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 2.3962 -4.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 1.2742 -4.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 0.4961 -3.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8858 0.8376 -1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 0.9366 -5.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 1.3592 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 0.0034 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -0.8289 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8164 -2.2182 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 -2.9658 0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1889 -2.3570 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 -0.9877 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 -0.2078 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 1.1639 0.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 3.5522 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 1.9234 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3055 3.1331 0.1637 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 -0.5556 0.1946 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 10.6724 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1482 10.2970 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1295 10.0631 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 8.1212 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 5.7114 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 3.4697 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 4.8235 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 7.0613 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1291 3.6197 -2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 3.0010 -4.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9574 -0.3774 -3.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 0.2313 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 1.3333 -5.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 -2.6988 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 -4.0392 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 -2.9617 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -0.5229 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 -1.5186 0.2829 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 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 19 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 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 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 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 29 2 0 0 0 0 19 20 1 0 0 0 0 20 31 1 0 0 0 0 20 21 2 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 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 27 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 31 49 1 0 0 0 0 M CHG 1 11 1 M END > ZINC03937181 $$$$ ZINC03941614 -OEChem-08230709443D 57 61 0 0 0 0 0 0 0999 V2000 -0.3047 5.4007 4.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 6.2557 5.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 6.0680 4.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 7.1527 5.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 7.5301 5.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7038 8.6256 6.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 9.3409 6.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 8.9727 6.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0188 7.8775 6.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7711 7.3021 5.9302 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0557 7.6303 6.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 5.0909 3.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 4.2312 3.2933 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 3.2618 2.6036 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6561 2.4371 1.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3374 2.5789 1.9490 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4622 1.7871 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 0.8534 0.4504 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 0.7118 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1758 1.5040 1.0761 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 -0.2582 -0.4542 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -0.3422 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0254 0.7747 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3948 0.6896 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 -0.5088 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3287 -1.6239 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9597 -1.5442 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5125 -0.5979 -1.1211 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1337 -1.7384 -0.9022 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1966 0.4632 -1.4959 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8330 1.9384 1.3228 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 1.2219 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 -0.0200 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1017 -0.7272 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3206 -0.1957 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7152 1.0430 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 1.7530 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 4.6126 5.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 6.0175 4.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 4.9535 3.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 6.9698 4.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7412 8.9225 6.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 10.1953 7.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 9.5401 7.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8709 5.0218 3.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4467 3.1107 2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 -0.8810 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 1.7097 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9577 1.5588 -1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8399 -2.5582 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 -2.4155 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 2.5416 1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 -0.4338 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7961 -1.6945 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9656 -0.7491 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6676 1.4554 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2017 2.7204 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 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 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 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 45 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 20 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 31 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 47 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 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 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 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 53 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 35 36 2 0 0 0 0 35 55 1 0 0 0 0 36 37 1 0 0 0 0 36 56 1 0 0 0 0 37 57 1 0 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC03941614 $$$$ ZINC03941615 -OEChem-08230709443D 56 59 0 0 0 0 0 0 0999 V2000 6.7435 -3.9237 -2.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7775 -2.4680 -2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9884 -1.8020 -2.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0271 -0.4697 -1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8400 0.2072 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6217 -0.4729 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5977 -1.8040 -1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 1.6317 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7824 2.2309 -0.7044 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7919 3.6083 -0.4484 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 4.2645 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 3.5732 -0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 4.2049 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 5.5284 0.4007 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 6.2191 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 5.5875 -0.0245 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 7.5938 0.3933 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6578 8.3088 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8423 7.6980 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0276 8.4055 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0346 9.7238 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8566 10.3362 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6684 9.6326 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3847 10.3012 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 3.4867 0.4289 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 2.0890 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 1.4003 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 0.0199 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 -0.6766 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 0.0061 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1646 1.3864 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 -2.1559 0.2917 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2322 -2.7585 0.7778 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3756 -2.7707 -0.2240 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8249 -4.5406 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8041 -4.1423 -3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5768 -4.1410 -3.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9054 -2.3267 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9730 0.0488 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7005 0.0432 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -2.3301 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8058 2.1760 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6269 4.1011 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 8.0631 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8369 6.6698 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 7.9302 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9623 10.2763 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8655 11.3658 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 10.7701 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 11.0602 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 9.5567 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 3.9520 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 1.9436 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 -0.5162 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 -0.5409 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6697 1.9190 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 43 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 25 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 44 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 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M CHG 2 32 1 34 -1 M END > ZINC03941615 $$$$ ZINC03944458 -OEChem-08230709443D 57 59 0 1 0 0 0 0 0999 V2000 -5.6390 3.5829 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2312 4.2179 1.4569 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0391 3.1515 2.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8682 2.3716 2.9416 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 3.2626 2.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0918 4.2431 2.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9228 4.8518 1.3486 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6437 4.6239 2.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7983 3.8968 1.3301 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1897 4.1105 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 4.3699 1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 3.6461 2.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 4.0800 2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2495 5.2373 1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 5.9606 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 5.5243 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 6.2959 -0.0216 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3940 7.2512 -0.6843 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 5.9755 -0.0077 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8637 2.1098 1.6346 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 1.3932 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 -0.1307 0.3733 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9522 -0.5103 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 -0.7351 -0.8035 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3004 -0.5348 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 -2.2467 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -2.9632 -2.0008 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 -0.1503 -0.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7118 -0.4921 1.5977 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2641 5.2221 1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2962 4.8310 2.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2409 5.7533 3.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1594 7.0642 2.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1302 7.4541 1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1825 6.5331 1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5811 3.0493 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7603 4.3622 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8661 2.8847 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2045 2.6489 3.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 4.3405 3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5337 5.7008 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 2.7419 2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 3.5148 2.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2729 5.5764 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 6.8649 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 1.7727 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 1.6689 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 -2.4470 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 -2.6927 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 -4.2771 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6765 -0.2894 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 -0.1863 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3624 3.8058 3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0452 5.4485 3.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9000 7.7837 3.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0667 8.4783 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3786 6.8377 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 30 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 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 8 41 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 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 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 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 26 27 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 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC03944458 $$$$ ZINC03963501 -OEChem-08230709443D 60 63 0 1 0 0 0 0 0999 V2000 4.2427 10.9977 -5.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 12.2298 -4.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8815 13.4361 -5.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 11.9710 -5.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 10.8453 -4.2436 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1042 9.9643 -4.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 10.5015 -4.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 11.6832 -4.4658 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5915 11.2806 -2.8491 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 10.3418 -1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 10.7329 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 9.7911 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 10.2954 1.7562 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0336 11.5906 1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8438 12.2743 0.3571 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 12.2487 3.2068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 8.4933 0.1309 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 8.1554 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 9.0375 -2.1197 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9607 6.4436 -1.5516 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 5.7256 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2201 4.2241 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4416 3.5967 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 2.2195 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3494 1.4663 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 2.0932 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 3.4762 0.0456 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 0.1014 0.0011 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 -0.7538 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2216 -2.1293 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 -2.7547 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -2.0051 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6649 -0.6290 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3048 11.1821 -5.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 10.1383 -4.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 10.7950 -6.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 12.4325 -3.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 14.3139 -5.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9435 13.6205 -5.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 13.2334 -6.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 11.6814 -6.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 12.8783 -4.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 10.0939 -5.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 9.7629 -3.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 11.5397 -4.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 12.2257 -2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 11.7435 4.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 13.2172 3.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 6.0072 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 6.0977 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 4.1837 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4612 1.7320 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 0.3904 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 3.9669 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7899 -0.2662 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5666 -2.7171 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 -3.8305 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 -2.4960 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 -0.0440 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 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 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 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 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > ZINC03963501 $$$$ ZINC03967715 -OEChem-08230709443D 56 59 0 0 0 0 0 0 0999 V2000 5.3686 6.5640 6.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5955 5.9893 5.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0890 6.1105 4.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3832 5.5855 3.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1758 4.9343 3.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6805 4.8191 4.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3946 5.3414 5.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 4.2628 2.2064 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8026 3.5309 2.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 2.9131 1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 1.5549 1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 0.9977 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9772 -0.2116 0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 1.8241 -0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 -0.6597 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5742 3.1767 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7983 3.6906 1.1233 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3009 3.9949 -0.5976 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 5.3044 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 6.1435 -1.1431 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 5.8183 0.2053 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 7.1073 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 7.6069 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5029 8.8755 1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 9.6555 1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1329 9.1590 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 7.8884 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 10.9065 2.3394 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 11.9618 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 11.7458 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 12.8206 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 14.1103 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3161 14.3280 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 13.2570 1.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 7.5936 7.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 5.9718 7.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4343 6.5424 6.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0274 6.6167 4.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7692 5.6806 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 4.3174 5.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0124 5.2483 6.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2429 4.3062 3.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 2.7627 3.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 0.9190 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7996 5.7837 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8465 7.0991 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 5.2903 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3045 7.0015 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 9.2624 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 9.7665 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9132 7.5019 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 10.7386 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 12.6533 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 14.9490 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 15.3363 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 13.4276 3.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 44 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 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 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 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 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > ZINC03967715 $$$$ ZINC03968009 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 5.1615 4.5503 -3.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9037 3.3612 -4.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 2.3482 -3.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8008 2.5222 -2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 3.7141 -1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7374 4.7265 -2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 3.9066 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 4.5097 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 3.8370 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 2.5019 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6234 2.1427 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6177 3.1082 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 4.4393 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 4.8196 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6706 6.0193 -0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 5.8403 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1626 7.1240 -0.2988 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 8.5622 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 9.8134 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 9.7399 -0.5894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 11.0139 -0.6328 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0545 12.1771 -0.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 13.3332 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 14.5572 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6726 14.4751 -1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4259 15.6206 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 16.8571 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 16.9471 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 15.8027 -1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 18.1611 -1.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5511 17.9837 -1.4406 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 1.2475 -1.2719 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6947 5.3416 -3.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2359 3.2238 -5.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0204 1.4193 -3.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 5.6554 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 4.5628 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 2.9408 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 1.7449 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 1.1024 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 2.8143 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 5.1863 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 8.4582 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 8.6274 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3194 11.0727 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 13.3986 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 13.5142 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 15.5555 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 15.8711 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 18.5961 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8057 18.3937 -0.6027 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 36 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 16 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 39 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 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 45 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 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC03968009 $$$$ ZINC03968437 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 3.3374 -0.1103 -1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 0.3381 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.3697 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 0.0402 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 1.1619 1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 1.8792 1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 1.4711 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 2.1777 0.5008 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 3.4739 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 4.3441 0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4541 5.6319 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 6.4143 -0.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 6.0782 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 7.3256 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 7.5750 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3232 6.6697 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 6.9071 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 8.0432 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8297 8.9497 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 8.7256 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2899 9.6116 -1.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 10.0593 -1.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 8.2686 0.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 4.5374 0.1243 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9811 3.8591 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6142 3.4213 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9087 2.9442 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5743 2.9016 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9469 3.3371 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6540 3.8204 1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9728 4.3002 2.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 0.3682 -2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3178 0.1695 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2887 -1.1928 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 -1.2458 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8096 -0.5175 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 1.4788 2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6318 2.7543 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 8.1333 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 5.7860 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 6.2080 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3452 9.4251 -2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 10.8268 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1545 8.7802 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0949 3.4543 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4016 2.6036 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5865 2.5277 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4694 3.3030 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4506 3.4674 3.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7184 4.6977 3.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2567 5.0826 2.4022 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 24 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 25 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 24 1 0 0 0 0 14 15 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 23 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 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 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC03968437 $$$$ ZINC03968439 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 -1.7263 0.0131 -4.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 1.3392 -4.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1805 1.7211 -5.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8379 2.9385 -5.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7605 3.7812 -4.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 3.4100 -3.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 2.1848 -3.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 1.8124 -2.4873 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1554 1.8971 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 1.6734 -0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 1.8002 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7215 1.6019 2.1424 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 2.1961 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5738 2.3996 1.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1662 2.3879 3.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9646 2.9943 3.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5882 2.9870 5.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3892 2.3687 5.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5814 1.7579 5.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9757 1.7636 4.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1397 1.1685 3.9175 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3613 1.1553 6.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 2.3614 7.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 2.3304 -0.8349 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 1.3030 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 2.2775 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 1.9095 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4662 0.5719 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4863 -0.4007 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 -0.0389 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -1.0996 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3862 -0.7541 -4.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4435 -0.2520 -5.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 0.0861 -4.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2453 1.0685 -6.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4146 3.2324 -6.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2765 4.7298 -4.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 4.0666 -2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6077 2.5700 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 3.4715 2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6638 3.4590 5.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0465 0.2358 3.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1564 0.2207 6.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 1.5991 7.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 3.3222 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8837 2.6669 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5073 0.2865 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -1.4444 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -1.3197 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 -2.0046 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -0.7417 0.3588 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 24 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 25 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 24 1 0 0 0 0 14 15 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 23 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 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 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC03968439 $$$$ ZINC03968566 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 1.0191 2.6279 -2.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1891 3.3171 -2.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 4.1765 -1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 4.3789 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5111 3.6837 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 2.8009 -1.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 3.8877 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 4.7440 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 5.4508 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0811 5.2954 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 6.0373 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3454 7.3350 0.2287 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 8.0350 0.2002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 9.3828 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 9.9912 0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1408 10.1213 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 9.4289 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5154 10.1211 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 11.4993 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 12.1973 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 11.5116 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 13.5916 0.1424 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 14.2154 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 13.5635 1.7249 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 15.6921 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 16.4437 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 17.8217 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 18.4588 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 17.7199 1.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 16.3413 1.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 19.9375 1.1384 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5824 20.5012 1.9049 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 20.5907 0.4032 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4956 6.2957 2.2704 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 1.9492 -3.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 3.1651 -3.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 4.7017 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 2.2630 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2961 3.3579 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6761 4.8800 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 5.5045 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7075 7.5497 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 8.3520 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 9.5841 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4651 12.0352 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2433 12.0523 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 14.1096 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 15.9476 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8935 18.4043 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 18.2234 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 15.7656 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 5.8638 3.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 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 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 2 0 0 0 0 8 40 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 41 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 42 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 43 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 45 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 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 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 34 52 1 0 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC03968566 $$$$ ZINC03968584 -OEChem-08230709443D 51 53 0 0 0 0 0 0 0999 V2000 -11.7657 0.4530 -1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3005 0.7901 -1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5176 0.1719 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1756 0.4756 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6079 1.4089 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4047 2.0331 -2.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7441 1.7161 -2.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1707 1.7391 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4803 1.1975 -0.1949 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6257 2.6406 -1.8768 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 2.8659 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7446 4.1330 -2.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 4.3610 -2.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 3.3335 -1.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 2.0559 -1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3765 1.8259 -1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 0.9523 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 -0.1585 -1.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 1.1758 -1.2384 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 0.1283 -0.9507 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 0.3660 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8842 1.7182 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 2.0394 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 3.3102 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 4.2647 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4123 3.9450 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9727 2.6797 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 5.1390 0.8494 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 5.5126 0.5238 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9915 3.6274 -0.3467 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8725 2.6001 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3389 1.1240 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0930 0.5683 -2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9249 -0.5771 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9581 -0.5497 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5655 -0.0079 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9726 2.7594 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3608 2.1950 -2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1907 3.1332 -2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4232 4.9420 -2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9986 5.3478 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 3.5167 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7634 0.8407 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 2.0619 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 -0.4269 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9493 1.2977 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 2.4333 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 5.6106 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8920 2.9844 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8270 1.7511 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5706 2.2813 -1.8031 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 37 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 11 1 0 0 0 0 10 39 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 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 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 17 1 0 0 0 0 16 43 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 44 1 0 0 0 0 20 21 2 3 0 0 0 21 22 1 0 0 0 0 21 45 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 46 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 47 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC03968584 $$$$ ZINC03968590 -OEChem-08230709443D 48 50 0 0 0 0 0 0 0999 V2000 -7.2364 1.2774 -1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1884 -0.1181 -0.9093 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3769 -0.7469 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5637 -0.0315 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7763 -0.6621 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8159 -2.0139 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6225 -2.7420 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4005 -2.0963 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6561 -4.1807 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6380 -4.7419 0.6948 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5904 -3.9536 1.1887 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4811 -4.5390 1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 -5.7498 1.7832 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3332 -3.7111 2.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1425 -4.3191 2.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0733 -3.5437 2.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1769 -2.1560 2.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 -1.5476 2.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4340 -2.3170 2.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 -1.3740 3.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8642 -0.1885 2.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5385 0.1510 1.7223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7944 0.6987 3.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 0.3118 4.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 1.1443 4.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 2.3614 4.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 2.7517 3.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 1.9281 2.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 2.4598 1.0710 Br 0 0 0 0 0 0 0 0 0 0 0 0 -12.0090 -2.6324 -0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8090 1.4305 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7139 1.8119 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2230 1.6542 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5389 1.0229 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6952 -0.0994 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4765 -2.6502 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5278 -4.7681 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6635 -2.9864 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0613 -5.3960 2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 -4.0128 3.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4415 -0.4705 2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3525 -1.8441 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 -1.6830 3.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1972 -0.6376 4.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 0.8458 5.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 3.0092 4.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 3.7025 2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3443 -2.5563 0.8093 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 6 7 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 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 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 19 2 0 0 0 0 14 15 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 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 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 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 24 44 1 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 29 1 0 0 0 0 30 48 1 0 0 0 0 M END > ZINC03968590 $$$$ ZINC03968607 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 10.9984 -2.1428 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8134 -2.9409 -0.9881 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6321 -2.2990 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6159 -0.9333 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4015 -0.2775 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2075 -1.0032 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 -2.3650 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4386 -3.0166 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4564 -4.3586 -1.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7466 -3.2655 -0.6008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 1.1776 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3117 1.7417 0.3603 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 0.9978 1.1359 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 1.5438 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 2.6794 1.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 0.7436 2.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 1.5898 2.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 0.7896 3.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3439 -0.3458 3.8102 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 1.3337 3.8638 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0418 0.5616 4.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 -0.4051 5.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 -1.1797 6.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 -1.0052 5.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3555 -0.0302 5.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 0.7680 4.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 1.7380 3.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 1.9059 3.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1468 1.1250 3.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7311 0.1720 4.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9403 -1.3811 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0916 -1.6618 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8673 -2.7768 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5406 -0.3752 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2668 -0.4984 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3859 -4.6073 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2513 1.7742 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6331 0.0898 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 0.4591 3.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 -0.1535 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 1.8743 1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 2.4869 3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 2.2616 3.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4295 -0.5635 5.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 -1.9314 6.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 -1.6154 6.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 2.3506 2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5842 2.6555 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2041 1.2785 3.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4544 -0.4257 5.3832 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 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 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 35 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 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 15 2 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 16 40 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 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 46 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC03968607 $$$$ ZINC03969395 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 8.6983 5.1518 3.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7837 5.3758 2.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4657 4.2940 1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0341 2.9864 2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9333 2.7783 2.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2687 3.8598 3.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5086 1.5128 3.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6880 1.9286 1.5834 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6280 4.5275 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7157 5.6316 0.3071 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6551 6.4924 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4077 6.0410 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 6.9071 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5032 8.2387 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7494 8.6920 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8180 7.8263 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3539 9.1716 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5165 10.5019 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4507 11.3707 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2019 10.9178 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 9.5838 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1076 8.7183 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 11.7783 -0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 12.1560 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8004 11.4213 2.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0294 10.0409 2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 9.3568 3.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2627 10.0277 4.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 11.3939 4.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 12.1006 3.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5951 13.4408 3.5738 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 12.0448 5.9038 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1768 5.9882 3.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1109 6.3856 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4140 3.6945 4.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9187 1.1128 3.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3591 1.5404 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4092 3.7849 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2819 5.0120 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3747 6.5576 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8750 9.7223 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7822 8.1773 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4801 10.8503 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5777 12.4008 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 9.2329 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 7.6879 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8933 13.0084 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 9.5122 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4348 8.2916 3.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4428 9.4827 5.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6761 13.6865 3.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 12.3790 6.1653 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 35 1 0 0 0 0 7 36 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 11 16 2 0 0 0 0 11 12 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 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 42 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 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 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 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 3 0 0 0 24 25 1 0 0 0 0 24 47 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 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > ZINC03969395 $$$$ ZINC03969396 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 -7.4575 11.7363 -3.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6568 10.7068 -3.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9437 9.3881 -3.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0445 9.1241 -4.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8449 10.1740 -4.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5475 11.4742 -4.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9174 9.9253 -5.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3297 7.8491 -4.9015 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0920 8.2862 -3.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3627 7.0584 -3.5797 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5709 6.0339 -3.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1523 4.8629 -2.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3541 3.8324 -2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 3.9560 -2.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3828 5.1268 -2.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1789 6.1564 -3.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1063 2.8464 -1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 2.9701 -1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9184 1.9399 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 0.7691 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8918 0.6443 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 1.6777 -1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 -0.2550 -0.4459 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 -0.6946 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6688 0.0313 1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 1.4137 1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 2.0895 2.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2568 1.4084 3.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 0.0406 3.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 -0.6579 2.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1346 -1.9998 2.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6974 -0.6203 4.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2339 12.7531 -3.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8078 10.9176 -2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1693 12.2878 -4.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7161 9.9428 -6.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9259 7.3875 -4.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2423 8.4934 -2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2274 4.7670 -2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8030 2.9277 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3075 5.2231 -2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 7.0605 -3.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2678 3.8745 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1567 2.0357 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 -0.2614 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 1.5831 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3097 -1.5918 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3711 1.9501 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7767 3.1561 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 1.9469 4.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 -2.2530 3.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5799 -0.9507 4.4953 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 35 1 0 0 0 0 7 36 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 11 16 2 0 0 0 0 11 12 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 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 42 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 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 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 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 47 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 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > ZINC03969396 $$$$ ZINC03969397 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 -2.6390 2.0893 2.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 1.4134 1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6686 0.0314 1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2986 -0.6581 2.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 0.0401 3.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2571 1.4083 3.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 -0.6209 4.7121 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1351 -2.0001 2.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8275 -0.6944 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 -0.2549 -0.4455 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 0.7691 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8911 0.6443 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6872 1.6776 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1055 2.8464 -1.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7159 2.9702 -1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 1.9401 -1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9636 3.9560 -2.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 5.1268 -2.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1780 6.1560 -3.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5700 6.0332 -3.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1515 4.8623 -2.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3533 3.8322 -2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3618 7.0572 -3.5826 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0916 8.2853 -3.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9432 9.3867 -3.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6568 10.7061 -3.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4573 11.7348 -3.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5470 11.4719 -4.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8439 10.1719 -4.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0432 9.1221 -4.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3282 7.8468 -4.9054 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9158 9.9226 -5.7714 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 3.1559 2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3707 1.9499 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8744 1.9468 4.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5805 -0.9514 4.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -2.2535 3.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 -1.5916 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 -0.2615 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7625 1.5829 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 3.8746 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 2.0359 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3067 5.2231 -2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7278 7.0601 -3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2266 4.7662 -2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8022 2.9278 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2423 8.4930 -2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8082 10.9174 -2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2340 12.7518 -3.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1688 12.2852 -4.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9248 7.3858 -4.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7140 9.9396 -6.7170 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 35 1 0 0 0 0 7 36 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 11 16 2 0 0 0 0 11 12 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 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 42 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 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 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 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 47 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 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > ZINC03969397 $$$$ ZINC03969403 -OEChem-08230709443D 67 72 0 0 0 0 0 0 0999 V2000 1.0681 4.0427 -2.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 3.8980 -2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 4.0997 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 3.8483 -1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9452 3.8882 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1060 3.5752 -1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 3.2347 -2.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8673 3.1965 -3.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 3.5007 -2.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 3.5473 -3.2748 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 3.3530 -4.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 4.4900 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 3.7738 1.2561 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 2.5866 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 1.6250 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 0.4322 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 0.1806 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6640 1.1235 1.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0021 2.3277 1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4845 3.2550 2.6914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 -0.7787 -1.0744 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 -0.0721 -2.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 -1.6583 -1.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1949 -1.7250 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 -2.8005 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -3.5471 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3048 -3.2287 1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 -2.1441 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -1.3945 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -1.8211 0.2709 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 -1.6955 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 -2.0253 -2.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -1.2100 -3.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2446 -1.8651 -4.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -1.4885 -4.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 -3.1443 -3.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 -3.3059 -2.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 -4.5140 -1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2823 -5.5483 -2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 -5.3903 -3.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7516 -4.2006 -4.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 0.2046 -3.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6195 -3.9649 1.8314 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 3.0690 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7359 4.7301 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 4.4335 -3.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9790 4.1513 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0524 3.6019 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9824 2.9978 -3.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8471 2.9302 -4.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 5.3699 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 1.8160 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6924 -0.7573 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5651 0.9202 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1415 3.1671 3.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6352 -3.0556 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 -4.3827 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 -0.5569 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 -1.3486 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 -4.6393 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3819 -6.4863 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 -6.2075 -3.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2116 -4.0882 -5.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 0.8975 -2.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 0.4063 -4.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 0.3331 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9655 -4.7149 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 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 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 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 51 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 52 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 37 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 42 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 60 1 0 0 0 0 39 40 2 0 0 0 0 39 61 1 0 0 0 0 40 41 1 0 0 0 0 40 62 1 0 0 0 0 41 63 1 0 0 0 0 42 64 1 0 0 0 0 42 65 1 0 0 0 0 42 66 1 0 0 0 0 43 67 1 0 0 0 0 M END > ZINC03969403 $$$$ ZINC03969404 -OEChem-08230709443D 67 72 0 0 0 0 0 0 0999 V2000 -4.7415 0.2756 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2239 0.5526 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 0.2350 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3899 0.6816 -2.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2566 0.6369 -3.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2527 1.1551 -4.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3845 1.7196 -3.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5294 1.7705 -2.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5345 1.2524 -1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3966 1.1594 -0.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0473 1.4781 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 -0.4256 -1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 -0.7667 -0.2351 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 -1.2888 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3877 -0.6922 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 -1.2232 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 -2.3487 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 -2.9450 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 -2.4247 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 -3.0137 1.2364 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -0.4695 -2.2591 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 0.3548 -3.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 -1.5066 -2.6886 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 0.6092 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2326 0.1593 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9942 0.9972 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 2.2941 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 2.7538 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 1.8973 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 4.0341 0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 4.2507 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 3.1227 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 2.8298 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8112 1.7086 1.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 1.3055 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1188 1.2275 1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 2.0809 1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 1.8317 2.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 0.7501 3.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 -0.0959 3.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 0.1360 2.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 3.6292 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 3.1178 1.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1602 1.1250 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5985 0.1192 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 -0.6178 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 0.1984 -4.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1523 1.1215 -5.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1595 2.1226 -4.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4144 2.2120 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8055 -0.6303 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 0.1834 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 -2.7612 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 -3.8207 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4456 -3.7006 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5639 -0.8516 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9172 0.6392 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 2.2436 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 5.2608 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 2.4898 2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 0.5564 4.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2387 -0.9448 4.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 -0.5287 2.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 4.3394 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 4.1701 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 2.9562 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 3.0798 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 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 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 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 51 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 52 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 37 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 42 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 60 1 0 0 0 0 39 40 2 0 0 0 0 39 61 1 0 0 0 0 40 41 1 0 0 0 0 40 62 1 0 0 0 0 41 63 1 0 0 0 0 42 64 1 0 0 0 0 42 65 1 0 0 0 0 42 66 1 0 0 0 0 43 67 1 0 0 0 0 M END > ZINC03969404 $$$$ ZINC03969405 -OEChem-08230709443D 67 72 0 0 0 0 0 0 0999 V2000 -1.0931 3.6308 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3463 2.8300 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 3.1223 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 2.0791 1.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 1.8289 2.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 0.7472 3.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 -0.0994 3.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 0.1331 2.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 1.2257 1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 1.7078 1.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 1.3047 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 4.2506 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 4.0343 0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 2.7542 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6149 1.8979 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 0.6104 -1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 0.1603 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9947 0.9978 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 2.2944 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3214 3.1177 1.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -0.4674 -2.2613 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 0.3578 -3.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9640 -1.5036 -2.6911 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 -1.2229 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -2.3492 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2802 -2.9469 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 -2.4273 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 -1.2907 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 -0.6927 -1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 -0.7692 -0.2437 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2389 -0.4274 -1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5447 0.2326 -1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2234 0.5486 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3961 1.1553 -0.4198 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0474 1.4734 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5326 1.2498 -1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3868 0.6799 -2.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2518 0.6371 -3.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2474 1.1562 -4.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3800 1.7190 -3.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5269 1.7676 -2.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7427 0.2699 1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9227 -3.0177 1.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 4.3402 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3815 4.1727 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6832 2.9587 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 2.4870 2.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 0.5528 4.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 -0.9489 4.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -0.5319 2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3731 5.2607 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 2.2441 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5656 -0.8505 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 0.6398 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0961 3.0789 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -2.7609 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 -3.8232 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6411 0.1835 -1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 -0.6309 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3710 0.1995 -4.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1455 1.1245 -5.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1543 2.1226 -4.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4128 2.2076 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1619 1.1189 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6004 0.1126 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1181 -0.6234 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 -3.7043 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 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 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 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 51 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 52 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 37 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 42 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 60 1 0 0 0 0 39 40 2 0 0 0 0 39 61 1 0 0 0 0 40 41 1 0 0 0 0 40 62 1 0 0 0 0 41 63 1 0 0 0 0 42 64 1 0 0 0 0 42 65 1 0 0 0 0 42 66 1 0 0 0 0 43 67 1 0 0 0 0 M END > ZINC03969405 $$$$ ZINC03969414 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 8.1298 4.5416 -3.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2729 4.8578 -1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7396 6.1174 -1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9455 6.4105 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6916 5.4266 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2190 4.1649 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0190 3.8717 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5478 2.6202 -1.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.1490 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9062 3.0334 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1416 4.3857 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6478 5.2091 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9152 4.7093 2.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6882 3.3734 3.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1829 2.5270 2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9583 1.2169 2.3151 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9592 2.8895 4.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3720 7.7665 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6263 8.7506 -1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0942 10.0105 -1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 10.3053 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0446 9.3192 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5733 8.0579 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 9.6351 1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 11.5568 -0.1106 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 12.1560 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9931 11.4227 -2.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 10.0354 -2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 9.3528 -3.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5754 10.0317 -4.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 11.4043 -4.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 12.1097 -3.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 13.4563 -3.6339 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 12.0630 -5.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4999 4.1745 -3.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6490 5.4438 -3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8604 3.7780 -2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9358 6.8796 -2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 5.6545 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0188 3.4027 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6626 1.1091 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9306 4.7823 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8330 6.2510 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3077 5.3637 3.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7378 0.6538 2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8603 2.5545 4.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2406 8.5226 -2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2907 10.7715 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3737 7.2947 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 9.4199 1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 9.0242 2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 10.6898 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 13.1907 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 9.5006 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 8.2825 -3.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 9.4877 -5.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 13.7317 -3.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 12.3717 -6.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 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 41 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 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 45 1 0 0 0 0 17 46 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 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 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 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > ZINC03969414 $$$$ ZINC03969473 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 1.4289 3.6350 3.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 3.3693 4.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 2.8577 4.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 2.6066 3.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 2.8744 2.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 3.3873 2.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 2.6118 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 2.7436 0.0397 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 3.2943 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 2.4746 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 3.0361 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9166 4.4096 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 5.2318 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 4.6839 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 5.4908 -0.1599 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 5.0122 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6487 5.1263 -1.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3016 4.0824 -2.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6282 4.1746 -3.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3097 5.3301 -4.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6539 6.3867 -3.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3277 6.2754 -2.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 7.5160 -4.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6367 5.4304 -5.9329 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7996 5.0194 -6.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 4.4303 -6.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 4.3498 -5.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 3.8005 -4.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0837 3.3185 -5.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 3.3870 -7.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 3.9404 -7.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9598 4.0085 -8.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3961 2.1043 3.8134 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 4.0343 3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 3.5631 5.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 2.6527 5.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 3.5920 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 2.3097 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4116 1.4024 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 2.4014 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 6.3026 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 5.7817 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 6.0027 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0183 4.3748 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5524 3.1902 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1336 3.3562 -4.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 7.0876 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0294 8.1934 -4.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 5.1114 -7.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 4.7205 -4.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 3.7417 -3.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 2.8862 -5.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7368 3.0083 -7.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 3.2029 -9.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 1.1417 3.7351 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 37 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 9 14 2 0 0 0 0 9 10 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 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 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 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC03969473 $$$$ ZINC03969709 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -4.3586 1.7936 -2.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1422 2.4136 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8098 1.6163 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6108 2.1851 1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7438 3.5511 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0813 4.3477 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2765 3.7794 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5268 4.1711 2.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 4.5375 3.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 3.7356 3.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 2.4405 4.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 1.9143 4.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 2.6685 4.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 3.9543 3.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0662 4.5039 3.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2675 5.7112 2.9792 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 5.7340 2.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4129 7.1027 2.0111 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 8.2817 1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 9.5664 1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 9.6743 0.9670 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 10.5955 1.0314 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 11.7899 0.4792 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 12.7415 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 12.4815 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 11.1874 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 10.9486 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8025 11.9911 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 13.2794 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 13.5328 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 14.7944 0.5686 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1388 11.7475 0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4079 1.5204 -2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0856 2.5101 -3.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7389 0.9020 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7052 0.5492 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3511 1.5622 2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1895 5.4144 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5366 4.4023 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8002 3.4549 3.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1459 5.0632 2.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9692 1.8465 4.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 0.9070 4.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2173 2.2440 4.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 4.5361 3.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 8.4823 2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 7.8618 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2148 10.5093 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 13.7237 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8567 10.3749 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2754 9.9480 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0378 14.0860 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 14.9838 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5448 11.8327 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 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 8 41 1 0 0 0 0 9 17 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 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 46 1 0 0 0 0 19 47 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 48 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 49 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 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > ZINC03969709 $$$$ ZINC03969769 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 1.3665 12.2190 -1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 11.8064 -1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 10.4580 -1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 9.5222 -1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 9.9350 -1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 11.2832 -1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 8.0522 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 7.5500 -0.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6528 6.2326 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9774 5.8234 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 4.4885 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 3.5402 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9116 3.9578 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 5.2959 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 5.8154 -0.5197 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 2.1188 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8253 1.3491 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 -0.0749 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0963 -1.2046 0.9571 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 1.9902 1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 3.2030 1.9793 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 1.2339 2.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2714 1.8349 3.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7262 2.9558 4.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0721 3.5503 5.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 3.0237 5.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 1.9044 4.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 1.3088 3.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3302 3.7809 6.7831 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 5.1335 6.8817 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 3.4235 6.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 3.0635 8.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2544 6.9987 -0.3110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 13.2724 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 12.5375 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0191 10.1356 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1391 9.2040 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6797 11.6056 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 7.9066 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 7.5177 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3049 4.1721 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1126 3.2315 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3592 1.6738 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0425 0.2732 2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 3.3646 4.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 4.4249 5.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 1.4958 5.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 0.4351 3.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 3.5665 9.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 2.1402 8.2525 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 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 41 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 3 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 29 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 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > ZINC03969769 $$$$ ZINC03969782 -OEChem-08230709443D 54 56 0 0 0 0 0 0 0999 V2000 7.8177 4.8073 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 5.7921 0.4875 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5035 5.3502 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 4.0032 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9317 3.5516 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 4.4709 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 5.8124 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 6.2584 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 7.5825 0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 8.0711 1.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0282 9.5503 1.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3343 10.0009 1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5984 11.3577 1.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5559 12.2641 1.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2495 11.8136 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9857 10.4568 1.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 7.0514 0.3261 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6580 2.1242 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4092 1.3844 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2968 -0.0431 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2076 -1.1755 -1.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3265 2.0610 -1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3315 3.2753 -2.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1615 1.3357 -2.7053 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9479 1.9691 -3.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4627 3.0848 -4.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 3.7114 -5.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5037 3.2220 -5.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9875 2.1080 -4.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2136 1.4804 -3.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4946 4.0201 -6.8062 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0337 5.3617 -6.8896 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8455 3.6958 -6.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1479 3.3093 -8.2612 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7805 4.2898 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7871 5.2926 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6744 4.0886 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0708 3.2991 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 4.1272 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7803 7.8920 2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5265 7.5530 2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1486 9.2928 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6190 11.7096 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7620 13.3242 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 12.5218 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 10.1048 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 1.6512 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2198 0.3748 -2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4773 3.4648 -4.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 4.5821 -5.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9718 1.7285 -5.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5923 0.6108 -3.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4975 2.5912 -8.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 3.6110 -9.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 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 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 3 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 48 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 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 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 51 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > ZINC03969782 $$$$ ZINC03970210 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 1.6467 -2.0763 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 -0.5731 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.0355 0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 1.2984 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 2.0714 1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0093 3.4295 1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 4.0260 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 3.2604 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 1.8864 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 1.1315 -0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 3.8948 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 5.1584 -0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 5.8639 -0.2648 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3897 7.1970 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 7.7878 -0.4472 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 7.9379 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 9.2962 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 9.5177 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 8.3540 -0.9546 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 7.4176 -0.7335 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 6.4516 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 10.8243 -1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 11.9811 -1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 13.1950 -1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2456 13.2652 -1.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0161 12.1073 -1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 10.8942 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8996 14.5713 -2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2847 14.6453 -2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 15.8627 -2.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 17.0097 -2.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7459 16.9430 -2.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1319 15.7303 -2.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4761 -2.2477 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 -2.4864 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 -2.5659 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 -0.0835 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 -0.4017 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 1.6116 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 4.0242 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 5.0853 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 0.6930 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 3.3084 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 5.3929 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8016 10.0311 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 11.9262 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 14.0917 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0891 12.1614 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 9.9974 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8848 13.7510 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9603 15.9206 -2.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 17.9610 -2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 17.8417 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 15.6795 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 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 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 41 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 42 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 44 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 45 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 20 21 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 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 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 48 1 0 0 0 0 27 49 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC03970210 $$$$ ZINC03970210 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 1.6467 -2.0763 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 -0.5731 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.0355 0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 1.2984 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 2.0714 1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0093 3.4295 1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 4.0260 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 3.2604 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 1.8864 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 1.1315 -0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 3.8948 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 5.1584 -0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 5.8639 -0.2648 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3897 7.1970 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 7.7878 -0.4472 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 7.9379 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 9.2958 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3688 9.5171 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 8.3548 -0.9494 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1246 7.4189 -0.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 8.2192 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 10.8232 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 11.9798 -1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8592 13.1933 -1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 13.2633 -1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0151 12.1056 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4079 10.8929 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 14.5690 -2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2832 14.6428 -2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 15.8598 -2.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1186 17.0066 -2.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 16.9400 -2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 15.7278 -2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4761 -2.2477 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 -2.4864 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 -2.5659 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 -0.0835 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 -0.4017 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 1.6116 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 4.0242 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 5.0853 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 0.6930 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 3.3084 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 5.3929 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 10.0304 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 11.9250 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 14.0898 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 12.1596 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0047 9.9963 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8834 13.7487 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9585 15.9175 -2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5949 17.9575 -2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 17.8386 -2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 15.6771 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 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 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 41 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 42 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 44 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 20 2 0 0 0 0 17 45 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 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 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 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 48 1 0 0 0 0 27 49 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC03970210 $$$$ ZINC03970277 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 5.2303 6.7983 -7.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9598 6.1575 -8.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0897 5.0842 -8.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4931 4.6476 -7.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 5.2924 -5.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 6.3656 -5.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1063 4.8211 -4.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 5.5296 -4.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 5.0775 -4.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 3.9228 -5.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 3.7672 -5.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 4.7614 -5.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 5.9119 -4.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 6.0850 -4.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 7.0833 -3.8548 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 6.7597 -3.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 7.7610 -3.2189 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 9.1893 -2.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 10.2078 -2.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1478 9.9895 -2.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 11.3612 -1.5496 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 12.3081 -0.9894 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 13.3661 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 13.4725 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 12.3201 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 12.4240 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3203 13.6721 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 14.8221 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7873 14.7309 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5211 15.8561 -0.3141 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 13.7661 0.5686 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 3.2949 -7.1186 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9104 7.6370 -7.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4290 6.4956 -9.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 4.5836 -9.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 6.8663 -4.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 5.0248 -3.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 3.7494 -4.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 3.1471 -5.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5952 2.8674 -6.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 4.6300 -5.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 6.6802 -4.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 9.6344 -3.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 8.8676 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 11.5358 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 14.1682 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 11.3487 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 11.5327 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 15.7894 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5132 16.1744 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8822 13.8483 1.5048 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 36 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 16 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 39 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 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 45 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 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC03970277 $$$$ ZINC03970329 -OEChem-08230709443D 61 65 0 0 0 0 0 0 0999 V2000 -3.5900 -1.2266 3.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 0.0596 4.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 1.0381 5.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 2.2272 5.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 2.4368 4.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8906 1.4594 4.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 0.2597 3.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9428 -0.7811 2.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 -0.4964 1.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 0.7295 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0808 1.2343 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3388 2.4626 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 3.2097 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 2.7032 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 1.4775 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 4.5349 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 5.1279 -0.5707 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6729 4.7462 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 6.3522 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5266 7.3825 -1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0613 8.4989 -2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 8.6179 -2.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8152 7.5974 -2.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 6.4537 -1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6895 5.3178 -1.0737 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 9.7424 -3.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8928 10.2134 -4.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0283 9.4687 -4.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2773 10.0864 -4.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3367 9.3863 -5.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1747 8.0618 -5.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9427 7.4379 -5.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8672 8.1319 -5.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 7.5228 -4.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2270 7.3770 -6.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4600 11.5186 -4.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 1.6607 3.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3515 3.1873 6.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3546 -1.9527 4.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6633 -1.0366 3.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2844 -1.6208 3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4285 0.8825 5.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 3.3620 4.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 -1.7823 3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 0.6551 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 2.8544 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 3.2808 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 1.0864 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5751 7.3005 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7449 9.2956 -2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 7.6882 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5909 11.1511 -4.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2989 9.8652 -5.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8228 6.4098 -5.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5643 7.0130 -4.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7550 6.9096 -5.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 12.1810 -5.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4875 11.6702 -4.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7777 11.7408 -3.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3626 2.0821 2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 3.1079 6.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 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 47 1 0 0 0 0 15 48 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 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 51 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 36 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 M END > ZINC03970329 $$$$ ZINC03970329 -OEChem-08230709443D 61 65 0 0 0 0 0 0 0999 V2000 -3.5900 -1.2266 3.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 0.0596 4.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 1.0381 5.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 2.2272 5.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 2.4368 4.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8906 1.4594 4.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 0.2597 3.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9428 -0.7811 2.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 -0.4964 1.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 0.7295 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0808 1.2343 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3388 2.4626 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 3.2097 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 2.7032 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 1.4775 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 4.5349 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 5.1279 -0.5707 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 5.1118 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 6.3522 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 7.3863 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 8.5055 -2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6999 8.6261 -2.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 7.6044 -2.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2862 6.4579 -1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 5.3203 -1.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 9.7533 -3.0925 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 10.2285 -4.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 9.4860 -4.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2696 10.1040 -4.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3278 9.4059 -5.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1648 8.0831 -5.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9329 7.4589 -5.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 8.1509 -5.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 7.5414 -4.9633 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2159 7.4003 -6.2775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4534 11.5343 -4.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 1.6607 3.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3515 3.1873 6.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3546 -1.9527 4.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6633 -1.0366 3.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2844 -1.6208 3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4285 0.8825 5.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 3.3620 4.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 -1.7823 3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 0.6551 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 2.8544 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 3.2808 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 1.0864 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5741 7.3031 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 9.3031 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 7.6964 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5839 11.1681 -4.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2899 9.8851 -5.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8122 6.4321 -5.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 7.0282 -4.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7451 6.9300 -5.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2389 12.2003 -5.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4816 11.6844 -4.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7728 11.7532 -3.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3626 2.0821 2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 3.1079 6.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 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 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 18 25 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 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 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 51 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 36 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 M END > ZINC03970329 $$$$ ZINC03970330 -OEChem-08230709443D 61 65 0 0 0 0 0 0 0999 V2000 -0.8608 7.8332 -6.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 7.9920 -5.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 8.9391 -5.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 9.0858 -5.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 8.2830 -4.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 7.3310 -3.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 7.1804 -4.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 6.1728 -4.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 5.4137 -3.0627 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 4.4759 -2.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7015 3.1838 -2.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 2.2463 -2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 2.5767 -1.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 3.8692 -2.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 4.8074 -2.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9909 1.5608 -1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3429 1.7710 -1.5641 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8187 2.6263 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9273 0.5806 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2402 0.1832 -0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5134 -1.0950 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4757 -2.0179 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1552 -1.6387 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8720 -0.3322 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7204 0.3238 -1.2761 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7627 -3.2964 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5439 -3.5016 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9889 -2.3692 1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3547 -2.1451 2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7666 -1.0863 2.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8304 -0.2296 3.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4742 -0.4388 3.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0459 -1.5030 2.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7196 -1.7087 2.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2460 0.8156 4.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3732 -3.0660 1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 6.5452 -2.6484 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 10.0189 -5.5664 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 8.4883 -6.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 8.0984 -7.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 6.7981 -6.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 9.5677 -6.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 8.4018 -3.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 6.0593 -4.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 2.9273 -2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 1.2484 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4449 4.1250 -2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 5.8050 -2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0470 0.8870 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5365 -1.3967 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 -2.3493 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8636 -4.5042 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8206 -0.9168 3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7522 0.2294 3.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3653 -1.2583 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3957 1.6301 3.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5893 -3.8845 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2890 -2.5108 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9780 -3.4687 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 5.7228 -2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 9.6946 -6.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 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 47 1 0 0 0 0 15 48 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 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 51 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 36 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 M END > ZINC03970330 $$$$ ZINC03970330 -OEChem-08230709443D 61 65 0 0 0 0 0 0 0999 V2000 -0.8608 7.8332 -6.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 7.9920 -5.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 8.9391 -5.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 9.0858 -5.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 8.2830 -4.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 7.3310 -3.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 7.1804 -4.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 6.1728 -4.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 5.4137 -3.0627 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 4.4759 -2.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7015 3.1838 -2.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 2.2463 -2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 2.5767 -1.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 3.8692 -2.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 4.8074 -2.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9909 1.5608 -1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3429 1.7710 -1.5641 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8049 -0.0767 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9273 0.5806 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2409 0.1808 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5146 -1.0991 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4772 -2.0231 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 -1.6431 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8728 -0.3349 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7209 0.3222 -1.2815 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7647 -3.3033 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5467 -3.5130 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9920 -2.3842 1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3579 -2.1608 2.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7702 -1.1055 2.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8343 -0.2515 3.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4780 -0.4601 3.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0493 -1.5208 2.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 -1.7259 2.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2502 0.7903 4.1808 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3762 -3.0787 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 6.5452 -2.6484 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 10.0189 -5.5664 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 8.4883 -6.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 8.0984 -7.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 6.7981 -6.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 9.5677 -6.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 8.4018 -3.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 6.0593 -4.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 2.9273 -2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 1.2484 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4449 4.1250 -2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 5.8050 -2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0475 0.8854 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5379 -1.4014 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 -2.3545 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8667 -4.5166 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8243 -0.9365 3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7562 0.2060 3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3680 -1.2720 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3994 1.6071 3.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5929 -3.9003 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2917 -2.5225 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9804 -3.4773 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 5.7228 -2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 9.6946 -6.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 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 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 18 25 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 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 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 51 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 36 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 M END > ZINC03970330 $$$$ ZINC03970332 -OEChem-08230709443D 61 65 0 0 0 0 0 0 0999 V2000 2.7551 7.1576 -2.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8790 6.7459 -1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0610 7.4502 -1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1038 7.0708 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9591 5.9825 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 5.2684 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 5.6496 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 4.8981 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 3.8726 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 3.1731 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 1.7747 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 -1.2323 1.7579 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 3.1553 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 3.8552 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 1.0017 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 1.5606 0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9638 2.5376 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6636 0.5228 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0518 0.4655 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6892 -0.7423 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9526 -1.9344 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5625 -1.8974 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 -0.6638 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 -0.3060 0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6035 -3.1388 0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6133 -3.3374 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3116 -4.6296 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3955 -4.8460 1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0468 -6.0580 1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6321 -7.0708 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5587 -6.8676 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8983 -5.6515 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8519 -5.4491 -0.8995 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2806 -8.2635 0.8006 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8492 -3.7524 2.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6315 4.2037 0.8721 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2681 7.7687 -0.8323 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 7.8802 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1682 7.6097 -3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 6.2807 -2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1814 8.2984 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7719 5.6930 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 5.1932 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 1.2475 -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 -2.1949 3.6818 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 4.9351 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6284 1.3786 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7685 -0.7789 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9939 -2.8156 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9360 -2.5516 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8828 -6.2240 2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2411 -7.6575 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9941 -5.6922 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0204 -8.3083 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6006 -3.1392 2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2788 -4.1958 3.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9963 -3.1312 2.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 3.3619 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9191 7.4374 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 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 47 1 0 0 0 0 15 48 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 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 51 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 36 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 M END > ZINC03970332 $$$$ ZINC03970332 -OEChem-08230709443D 61 65 0 0 0 0 0 0 0999 V2000 2.7551 7.1576 -2.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8790 6.7459 -1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0610 7.4502 -1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1038 7.0708 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9591 5.9825 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 5.2684 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 5.6496 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 4.8981 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 3.8726 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 3.1731 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 1.7747 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 -1.2323 1.7579 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 3.1553 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 3.8552 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 1.0017 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 1.5606 0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 -0.9420 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6636 0.5228 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0518 0.4656 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6893 -0.7421 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9527 -1.9342 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5626 -1.8972 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9071 -0.6637 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 -0.3060 0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -3.1385 -0.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6149 -3.3404 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3133 -4.6325 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3988 -4.8524 1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0501 -6.0643 1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6339 -7.0736 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5589 -6.8669 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8984 -5.6508 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8505 -5.4451 -0.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2824 -8.2662 0.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8541 -3.7626 2.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6315 4.2037 0.8721 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2681 7.7687 -0.8323 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 7.8802 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1682 7.6097 -3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 6.2807 -2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1814 8.2984 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7719 5.6930 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 5.1932 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 1.2475 -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 -2.1949 3.6818 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 4.9351 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6284 1.3787 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7686 -0.7787 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 -2.8154 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9388 -2.5573 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8873 -6.2330 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2401 -7.6541 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9934 -5.6897 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0211 -8.3084 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6046 -3.1473 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2854 -4.2097 3.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0017 -3.1426 2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 3.3619 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9191 7.4374 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 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 42 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 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 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 18 25 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 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 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 51 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 36 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 M END > ZINC03970332 $$$$ ZINC03970363 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 2.9950 6.8924 -2.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 5.5127 -2.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0705 4.7836 -1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 3.5188 -1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 2.9796 -2.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 3.7117 -4.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 4.9781 -3.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 1.6962 -3.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 0.5793 -3.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 -0.4028 -3.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5747 0.0148 -2.9498 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4773 1.2905 -2.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 2.2928 -1.9251 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 1.0696 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 1.7201 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2408 2.8955 -0.8486 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3851 0.9962 -0.9304 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5121 1.6010 -0.3586 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5484 0.8822 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4542 -0.5878 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2205 -1.2129 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1368 -2.5879 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2760 -3.3570 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5053 -2.7460 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6031 -1.3656 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8068 -0.7662 -0.4523 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1852 -4.7123 -0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7706 0.5015 -4.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 1.5224 -3.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 1.4418 -4.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3509 0.3562 -5.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4478 -0.6571 -5.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 -0.5904 -4.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9681 0.2653 -5.6824 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 6.8203 -2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 7.4998 -3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6152 7.3552 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 5.2037 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 2.9496 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 3.2931 -4.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 5.5496 -4.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 0.6798 -2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 0.2522 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4079 0.0565 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4795 1.3620 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3333 -0.6185 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1829 -3.0700 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3875 -3.3481 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9783 -0.5095 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3077 -5.1190 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 2.3716 -3.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6778 2.2292 -4.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7512 -1.5012 -5.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 -1.3811 -5.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 41 1 0 0 0 0 8 12 1 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 11 12 2 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 14 42 1 0 0 0 0 14 43 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 44 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 45 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 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC03970363 $$$$ ZINC03970824 -OEChem-08230709443D 52 54 0 0 0 0 0 0 0999 V2000 6.2589 6.4530 1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0777 7.3414 2.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2782 8.6282 2.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 9.4442 2.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 8.9753 2.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 7.6915 2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 6.8673 1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5801 5.5667 1.3843 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2173 5.0683 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 3.6489 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 3.1068 0.5062 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1284 2.9816 0.4222 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 1.6620 -0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 1.0694 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 1.8651 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 3.2294 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 3.9701 -1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3645 3.3669 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 2.0118 -1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3665 1.2569 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7154 1.4245 -1.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2972 1.1748 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7448 1.5100 1.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6067 0.4935 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2472 0.1120 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4675 -0.5286 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0624 -0.7831 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4357 -0.4032 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2125 0.2331 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3748 -1.4654 0.3020 N 0 3 0 0 0 0 0 0 0 0 0 0 -10.9008 -1.6912 1.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9289 -1.8011 -0.7295 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5610 6.5827 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 6.7211 2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9825 5.4125 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2821 8.9975 2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 10.4502 3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 9.6154 2.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 7.3275 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3392 4.9935 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 5.6941 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 5.0984 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 3.4151 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 -0.0062 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 3.7036 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0295 5.0246 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 3.9521 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 0.2019 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7861 0.3141 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9617 -0.8284 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9056 -0.6049 2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7243 0.5288 2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 3 0 0 0 14 15 1 0 0 0 0 14 44 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 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 48 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 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC03970824 $$$$ ZINC03970861 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 2.5309 3.9608 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 5.4567 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 6.3785 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 7.7154 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 8.9817 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 10.0831 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 9.8646 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 8.5775 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5105 7.5247 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 6.1603 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 5.5652 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 5.3002 0.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 5.2920 -1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 5.6947 -2.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 5.4359 -3.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8654 4.7786 -3.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 4.3816 -2.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 4.6294 -1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8144 3.6844 -2.8982 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.3576 3.4425 -4.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4306 3.3059 -1.7975 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8506 6.0848 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 6.4803 0.9254 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 7.1789 1.8869 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9223 7.6837 2.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1127 7.4817 2.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 8.4999 3.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 8.9297 4.8685 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1074 9.7040 5.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7935 10.0723 6.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 10.8340 7.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5119 11.2388 8.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8216 10.8784 7.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1223 10.1125 6.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 3.7003 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3908 3.6139 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 3.4861 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4602 9.1234 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 11.0834 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 10.6977 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 8.4129 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8794 6.2076 -2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 5.7465 -4.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 4.5785 -4.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4447 4.3151 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 5.5349 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 7.3411 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 9.3757 3.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6177 7.8947 4.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3265 8.6766 4.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 9.7602 5.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 11.1172 7.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2795 11.8382 9.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6101 11.1960 8.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1455 9.8316 6.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 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 18 2 0 0 0 0 13 14 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 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 21 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 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03970861 $$$$ ZINC03971927 -OEChem-08230709443D 52 54 0 0 0 0 0 0 0999 V2000 15.9664 1.1765 4.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6382 0.7478 4.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3395 -0.5974 4.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1230 -0.9937 3.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1990 -0.0394 3.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5044 1.3110 3.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7206 1.7005 3.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9680 -0.4367 2.7057 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0414 0.5653 2.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8486 -0.1264 1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -1.3304 1.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9103 0.5926 0.9177 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8554 -0.0587 0.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 0.6238 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2832 2.0423 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.5226 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8385 3.8497 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 4.7114 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4850 4.2498 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 2.9183 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9427 2.4636 -1.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 2.3738 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 2.7768 1.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 1.7854 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 1.2282 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 0.6748 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 0.6820 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0493 1.2376 1.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 1.7888 1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9006 0.0923 0.5938 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5255 0.1804 1.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3897 -0.4810 -0.3631 O 0 5 0 0 0 0 0 0 0 0 0 0 16.6933 1.2713 4.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8536 2.1373 5.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3130 0.4309 5.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0585 -1.3389 4.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8903 -2.0445 3.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7900 2.0555 3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9570 2.7502 3.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7249 -1.3757 2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7099 1.2189 2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5460 1.1577 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9652 1.5609 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1209 0.1522 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4168 1.8547 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8532 4.2195 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9870 5.7504 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6706 4.9280 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8907 1.2262 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 0.2389 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4742 1.2399 2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 2.2218 2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 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 10 1 0 0 0 0 9 41 1 0 0 0 0 9 42 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 43 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 44 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 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC03971927 $$$$ ZINC03972114 -OEChem-08230709443D 52 54 0 0 0 0 0 0 0999 V2000 -4.7590 1.0710 -12.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 -0.1813 -12.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0373 -0.9229 -13.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2834 -2.0714 -13.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 -2.4821 -12.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 -1.7428 -11.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0793 -0.5908 -11.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 0.1570 -10.4342 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9915 -0.2138 -9.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1628 0.6703 -8.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 1.5854 -8.2319 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 0.4444 -7.0966 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 1.1984 -5.9388 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8903 1.0573 -4.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 0.3104 -5.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 0.2136 -6.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2009 -0.4819 -6.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7538 -1.0947 -5.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 -1.0111 -4.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -0.3116 -3.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -0.2285 -2.6998 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 -1.1255 -2.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 -2.0163 -3.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 -1.0258 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2563 0.0531 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0034 0.1432 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9282 -0.8389 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 -1.9137 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 -2.0130 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7216 -0.7390 2.3720 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.4681 -1.6463 2.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6279 0.2506 3.0760 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.1635 1.9374 -12.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6445 1.0124 -13.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0630 1.1690 -11.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7046 -0.6050 -14.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3627 -2.6491 -14.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 -3.3795 -13.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -2.0616 -10.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5554 0.9219 -10.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 -0.0883 -9.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1406 -1.2546 -9.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 -0.2402 -7.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 1.4872 -3.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 0.6861 -7.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6981 -0.5526 -7.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 -1.6416 -5.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5643 -1.4916 -3.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 0.8178 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 0.9797 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8387 -2.6767 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 -2.8522 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 44 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 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC03972114 $$$$ ZINC03972311 -OEChem-08230709443D 50 53 0 0 0 0 0 0 0999 V2000 -6.9282 5.4579 -2.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3534 6.6313 -2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1604 6.6290 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9995 7.8783 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0431 8.6312 -1.2188 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8752 7.8278 -2.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2583 9.9804 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5394 10.4321 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7476 11.7615 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6834 12.6443 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4071 12.1984 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1918 10.8693 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 8.3372 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2464 5.4734 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 4.1575 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 3.3953 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 4.2258 -0.9728 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 3.9617 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 5.5115 -1.2115 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4294 1.9547 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4539 1.3240 -0.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 1.3338 -0.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 -0.0379 -0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 -0.6148 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1952 0.2008 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 1.5034 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2541 2.2618 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 1.7365 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 0.4488 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 -0.3261 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5405 -1.5935 -0.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 4.0252 1.5220 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.6573 4.9463 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4160 5.8115 -3.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1271 4.7672 -3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3716 9.7440 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7432 12.1126 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8493 13.6841 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5780 12.8903 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 10.5216 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0967 8.8087 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2340 9.0554 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 7.4794 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6521 3.8054 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 1.8367 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 -1.6925 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 1.9164 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 2.3366 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 0.0460 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 -1.6666 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 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 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 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 44 1 0 0 0 0 16 17 1 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 20 21 2 0 0 0 0 20 22 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 24 25 1 0 0 0 0 24 46 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 47 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 31 50 1 0 0 0 0 M END > ZINC03972311 $$$$ ZINC03972635 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 7.7075 17.4724 5.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2414 16.0983 4.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8873 15.1745 5.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 13.9140 5.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3853 13.5778 4.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7439 14.5000 3.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1674 15.7619 3.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9192 12.2037 3.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5003 12.2128 3.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 11.0431 3.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 10.9830 2.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 9.7971 2.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 8.6587 2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 8.7204 2.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6942 9.9106 2.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0848 7.3811 1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7426 6.1584 1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 5.2686 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 5.9677 1.4348 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3294 5.5877 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 7.1853 1.7740 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9147 3.8476 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0240 3.3476 1.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 3.0998 0.7347 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 1.7467 0.4088 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0139 1.0554 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2721 1.7354 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2562 3.0675 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 3.6967 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 3.0166 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6691 1.6999 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4921 1.0511 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5202 -0.2428 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7897 17.4653 5.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4392 18.1912 4.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2307 17.7546 6.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9451 15.4373 6.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1835 13.1921 6.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 14.2359 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4436 16.4838 2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1881 11.4848 4.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3953 11.9218 2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 11.8657 3.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8747 9.7509 2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 7.8384 2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7637 9.9603 3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 5.9582 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 3.4984 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0652 -0.0176 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 3.6028 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 4.7256 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 3.5180 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6113 1.1761 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5421 -0.3494 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 46 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 47 1 0 0 0 0 18 19 1 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 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC03972635 $$$$ ZINC03972657 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 5.8709 15.8733 4.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2142 16.1124 4.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1325 15.0908 4.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7075 13.8282 4.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3633 13.5894 4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 14.6135 4.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8996 12.2148 3.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 12.2215 3.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 11.0509 3.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5232 10.9885 2.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 9.8017 2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7102 8.6647 2.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0892 8.7287 2.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 9.9197 2.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 7.3860 1.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 6.1643 1.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 5.2727 1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 5.9700 1.4339 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 5.5885 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 7.1881 1.7727 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9096 3.8520 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 3.3538 1.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 3.1024 0.7345 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 1.7495 0.4089 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 1.0565 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 1.7344 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 3.0662 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 3.6929 -1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6427 3.0110 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 1.6948 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 1.0481 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5185 -0.2454 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8606 12.5444 4.1179 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1536 16.6722 4.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5458 17.0979 5.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1819 15.2779 4.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 14.4283 4.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1698 11.4958 4.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3763 11.9343 2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 11.8701 3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 9.7537 2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 7.8478 2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7480 9.9712 3.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7918 5.9657 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 3.4995 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -0.0164 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 3.6030 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 4.7214 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5639 3.5108 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6117 1.1697 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5406 -0.3512 1.0940 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 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 7 39 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 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 42 1 0 0 0 0 14 43 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 32 51 1 0 0 0 0 M END > ZINC03972657 $$$$ ZINC03972685 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 0.3905 12.5691 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 12.4879 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 11.3303 0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9373 10.1565 0.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 8.9547 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7624 8.8892 0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 7.7219 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2203 6.4242 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 5.6086 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 6.4007 0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 7.6340 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 8.4139 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 4.1244 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 3.4429 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 2.0637 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.3547 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 2.0310 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 3.4101 0.0314 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 -1.2622 -0.6701 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0445 -2.1612 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2397 -2.6723 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 -4.0400 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 -4.8977 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 -4.3879 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 -3.0189 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7431 -2.3778 0.0251 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9187 13.7228 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 14.9700 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 16.1219 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 16.0451 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 14.8057 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3145 13.6495 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1929 17.2136 0.1336 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 12.5945 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 13.4743 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 11.6970 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 10.2087 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 6.1046 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0901 3.9940 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1187 1.5350 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 1.4768 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 3.9357 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8146 -0.3896 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8316 -0.3800 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -2.0028 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -4.4388 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4881 -5.9662 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 -5.0580 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 15.0304 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 17.0860 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1415 14.7499 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8055 12.6876 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1614 17.1614 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7538 18.0786 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 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 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 11 12 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 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 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 44 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 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC03972685 $$$$ ZINC03972685 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 0.3905 12.5691 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 12.4879 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 11.3303 0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9373 10.1565 0.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 8.9547 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7624 8.8892 0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 7.7219 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 6.4242 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0739 5.6086 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 6.4007 0.0267 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6194 7.6340 0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9261 6.0849 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 4.1244 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1618 3.4429 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 2.0637 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 1.3547 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 2.0309 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2498 3.4100 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -0.0042 0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 -0.6702 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -2.1613 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 -2.6724 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 -4.0401 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6433 -4.8979 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 -4.3881 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 -3.0191 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7419 -2.3781 0.1019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9187 13.7228 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 14.9700 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 16.1219 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 16.0451 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 14.8057 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3145 13.6495 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1929 17.2136 0.1336 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 12.5945 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 13.4743 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 11.6970 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 10.2087 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 6.1045 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 3.9941 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 1.5351 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1548 1.4766 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1931 3.9356 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8132 -0.3831 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 -0.3868 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 -2.0029 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4446 -4.4389 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4865 -5.9664 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 -5.0583 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 15.0304 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 17.0860 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1415 14.7499 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8055 12.6876 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1614 17.1614 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7538 18.0786 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 39 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 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 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 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 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 44 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 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC03972685 $$$$ ZINC03972798 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 4.1240 -6.2016 -5.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 -5.8177 -3.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4311 -5.7111 -2.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7778 -5.9699 -3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 -5.8595 -2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1794 -5.4889 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 -5.2261 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 -5.3411 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 -5.0869 -1.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2182 -4.7123 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 -4.4722 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1366 -5.5137 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5013 -5.2935 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 -4.0317 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 -2.9901 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2328 -3.2103 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1036 -6.1368 -2.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1020 -6.0654 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2771 -6.4056 -1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9464 -6.6580 -3.1666 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5920 -6.9261 -3.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6831 -6.4996 -3.3348 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6192 -6.4807 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7741 -6.2282 -0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6769 -6.8292 -2.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9548 -6.9007 -1.4556 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9885 -7.1307 -2.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8632 -7.0633 -3.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8734 -6.2698 -4.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7643 -6.2078 -5.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6255 -6.9369 -6.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6059 -7.7296 -5.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7327 -7.7997 -4.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6958 -8.5783 -3.9323 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 -6.2489 -5.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 -5.4683 -5.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 -7.1806 -5.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1462 -6.2567 -4.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8606 -5.4029 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 -4.9346 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 -3.8000 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4601 -5.5124 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -6.4996 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1786 -6.1073 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0653 -3.8608 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 -2.0043 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 -2.3965 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9769 -5.8018 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5534 -7.0305 -2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9403 -7.3713 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1971 -5.7027 -3.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0012 -5.5911 -6.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5303 -6.8863 -7.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2739 -8.2954 -6.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3921 -9.4621 -3.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 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 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 47 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 48 1 0 0 0 0 19 20 1 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 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC03972798 $$$$ ZINC03972825 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 7.7075 17.4921 5.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2413 16.1227 4.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9815 15.1563 5.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5539 13.9002 5.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3853 13.6108 3.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6497 14.5757 3.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0732 15.8332 3.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9191 12.2414 3.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4915 12.2223 3.5021 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 11.0521 3.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6896 9.9475 2.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 8.7580 2.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7104 8.6650 2.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 9.7755 2.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 10.9645 3.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 12.0487 3.3438 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 11.8871 3.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 7.3862 1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 6.1643 1.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 5.2727 1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 5.9700 1.4339 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 5.5884 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 7.1882 1.7722 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9096 3.8520 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 3.3538 1.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 3.1024 0.7345 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 1.7495 0.4089 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 1.0565 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 1.7344 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 3.0662 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 3.6930 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6427 3.0112 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 1.6948 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 1.0481 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5185 -0.2454 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7963 17.5065 5.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3659 18.2317 4.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2974 17.7286 6.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1129 15.3825 6.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3512 13.1450 6.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5222 14.3482 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2759 16.5883 2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2613 11.5017 4.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 12.0052 2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7655 10.0181 2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7112 7.8991 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 9.7074 2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 11.6085 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 11.1047 3.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 12.8247 3.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7918 5.9657 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 3.4995 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -0.0164 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 3.6030 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 4.7217 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5640 3.5110 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6117 1.1695 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5406 -0.3512 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 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 51 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 35 58 1 0 0 0 0 M END > ZINC03972825 $$$$ ZINC03972984 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 5.3503 0.3570 -5.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4485 -0.6561 -5.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1617 -0.5899 -4.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 0.5020 -4.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 1.5232 -3.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 1.4419 -4.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 0.5796 -3.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 -0.4027 -3.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 0.0148 -2.9498 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4774 1.2906 -2.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 1.6963 -3.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 2.9798 -2.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6701 3.7123 -3.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 4.9785 -3.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 5.5125 -2.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0713 4.7824 -1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 3.5180 -1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 7.2433 -2.4193 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 2.2929 -1.9251 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0571 1.0697 -1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 1.7202 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2408 2.8956 -0.8485 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3851 0.9963 -0.9303 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5121 1.6010 -0.3585 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5484 0.8822 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4542 -0.5878 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2205 -1.2128 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1368 -2.5879 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2759 -3.3569 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5053 -2.7460 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6030 -1.3656 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8068 -0.7662 -0.4522 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1851 -4.7123 -0.0814 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3564 0.3005 -5.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 -1.5004 -5.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 -1.3813 -5.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 2.3730 -3.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6779 2.2291 -4.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 3.2942 -4.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 5.5504 -4.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 5.2014 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 2.9483 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3143 0.6799 -2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 0.2523 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4079 0.0565 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4795 1.3621 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3333 -0.6184 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1828 -3.0699 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3874 -3.3481 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9783 -0.5095 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3076 -5.1189 0.7873 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 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 19 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 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > ZINC03972984 $$$$ ZINC03973127 -OEChem-08230709443D 62 65 0 1 0 0 0 0 0999 V2000 1.9020 -0.9285 4.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 0.4761 4.8697 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4228 0.4269 5.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 1.3692 5.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 2.1315 4.8582 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 1.3212 6.8650 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 2.1516 7.4783 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 2.0306 8.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1846 0.8685 9.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 -0.3304 8.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 -1.4150 9.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 -1.3216 10.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.1359 11.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9585 0.9590 10.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 2.1188 11.5288 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -2.3959 11.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8908 1.1466 3.2437 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 0.0277 2.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 -0.9817 3.4863 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -1.5880 2.8396 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9703 -1.0040 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 0.0481 1.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 0.9963 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 2.1687 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 3.3873 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 -1.4121 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 -2.3677 -0.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0995 -2.8903 -1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4145 -2.5169 -1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1612 -3.0303 -2.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6194 -3.9198 -3.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 -4.3300 -3.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 -3.8113 -2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 -4.2229 -2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 -5.1134 -2.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 -5.6242 -4.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6988 -5.2476 -4.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 -1.3323 5.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 -1.5745 4.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 -0.8794 4.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 0.7118 7.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2857 2.7820 9.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0979 -0.4065 7.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2354 -2.3411 9.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -0.0687 12.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 2.7563 11.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -2.9748 11.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 0.5024 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 1.3476 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 2.0042 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 3.5517 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 4.2278 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8348 -1.8769 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3026 -0.5315 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -2.6365 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8692 -1.8158 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1884 -2.7206 -2.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2157 -4.3095 -4.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5793 -3.8355 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 -5.4287 -2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 -6.3290 -4.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -5.6514 -5.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 17 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 41 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 42 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 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 37 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC03973127 $$$$ ZINC03973134 -OEChem-08230709443D 62 65 0 1 0 0 0 0 0999 V2000 -7.7600 9.9687 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2493 8.6085 -0.2372 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4525 7.9591 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5110 8.7932 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4522 8.8925 1.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7046 8.8481 -0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8776 9.0198 0.6892 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0345 8.9653 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1353 8.4743 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1748 7.5932 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2731 7.1360 -3.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3252 7.5482 -3.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2838 8.4227 -3.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1988 8.8847 -2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1396 9.7364 -1.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4152 7.0925 -5.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9753 7.8557 0.8051 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7020 7.6203 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7579 7.9366 -1.6628 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6519 7.6256 -2.2389 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 7.0970 -1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4723 7.0699 -0.1681 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9475 6.5590 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 7.6714 1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6038 7.9667 3.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 6.6013 -1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 7.6938 -1.4598 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1198 7.4742 -1.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 6.2327 -2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 6.0018 -2.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 6.9945 -2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1856 8.2758 -1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 8.5221 -1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3876 9.8028 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 10.7900 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 10.5488 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 9.3196 -1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8474 9.8351 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5272 10.4220 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5568 10.6181 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7516 8.7687 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9228 9.2799 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3558 7.2711 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5303 6.4547 -3.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0995 8.7396 -4.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8982 10.6702 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9242 6.2754 -5.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 6.1797 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2399 5.7538 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 8.2251 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 8.7639 3.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3965 7.4131 3.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3771 6.2488 -2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1976 5.7823 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 8.5700 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3724 5.4294 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0237 5.0202 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6556 6.7973 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 10.0040 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 11.7744 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 11.3490 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 9.1473 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 17 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 41 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 42 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 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 37 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC03973134 $$$$ ZINC03973274 -OEChem-08230709443D 51 53 0 0 0 0 0 0 0999 V2000 -2.9909 -4.1324 4.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 -3.2054 4.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 -3.5785 3.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3836 -2.7347 2.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -1.5019 3.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -1.1340 4.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 -1.9849 4.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -0.5927 2.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 -0.9179 1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 0.5968 3.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 1.4008 2.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 0.8166 2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 1.6076 1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 2.9994 1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 3.5831 2.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 2.7861 2.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2943 3.8505 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2263 5.0599 1.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3593 3.2880 0.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3358 4.0976 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3010 3.5575 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2641 2.1185 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0401 1.4483 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0098 0.1016 -1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1885 -0.5924 -1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4089 0.0598 -1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4544 1.4178 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6495 2.0614 -1.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5620 -0.6278 -1.7468 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4405 -2.0193 -2.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3519 -0.8016 -1.4939 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 -4.7930 5.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7512 -3.5465 5.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 -4.7282 4.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 -4.5326 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 -3.0271 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5623 -0.1835 4.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2257 -1.6996 5.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 0.8952 3.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 -0.2588 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2287 1.1535 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9545 4.6581 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 3.2364 3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4498 2.3225 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1311 4.1626 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 1.9846 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1562 -1.6467 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0837 1.9922 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9470 -2.5288 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8498 -2.1441 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4320 -2.4465 -2.1987 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 37 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 11 1 0 0 0 0 10 39 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 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 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 42 1 0 0 0 0 16 43 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 44 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 45 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 46 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC03973274 $$$$ ZINC03974935 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -12.5130 10.4112 -2.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1993 10.2088 -2.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5683 9.0092 -2.4853 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3813 8.6806 -1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8390 9.4939 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6193 9.1531 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9508 7.9948 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5010 7.1851 -1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7122 7.5238 -2.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2472 6.7253 -3.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0361 10.0167 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7986 9.8570 1.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8969 9.2190 0.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6458 8.9425 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2996 9.2469 1.7408 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6954 8.2699 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3608 7.9188 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 7.3242 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 7.3383 -2.0437 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 8.0158 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 7.8907 -1.5331 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 6.7738 -1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6527 5.5076 -1.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 4.7474 -2.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 3.5357 -2.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0483 3.0337 -3.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1371 3.7447 -2.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9628 5.0014 -2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0664 5.7610 -1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8762 6.9758 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 7.4928 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 8.7079 -0.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 9.3959 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3084 10.4890 -3.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1723 9.5625 -2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9944 11.3261 -2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4041 10.1309 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5401 11.0574 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3571 10.3905 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0056 7.7311 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9858 6.2874 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9729 6.9539 -4.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6385 10.7823 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1732 8.9763 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 8.0843 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 5.1228 -2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 2.9540 -3.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 2.0684 -3.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 3.3452 -2.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0676 5.3793 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 7.5490 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 10.3506 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 8.7905 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2513 9.5714 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 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 39 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 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 3 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 45 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 22 31 2 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 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC03974935 $$$$ ZINC03974936 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 -4.7494 13.1271 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4959 13.3159 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 14.5406 0.0182 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4096 15.8171 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6657 16.0241 -1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3271 14.4913 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 13.2771 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 13.2208 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 14.3856 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 15.6094 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 15.6541 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 16.7461 -0.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9179 14.3290 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5237 13.2259 -0.3312 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 12.1693 -0.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 10.9861 -1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 10.8357 -0.8422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 9.8721 -1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 8.5838 -2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 7.9020 -2.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 8.7638 -2.5797 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 10.6921 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 9.8992 -2.0926 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 6.4992 -3.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2631 5.7392 -2.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 4.4500 -3.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 3.8581 -3.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 2.5258 -4.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 1.9805 -4.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 2.7254 -4.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 4.0169 -4.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 4.6146 -3.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 5.9457 -3.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3065 13.9813 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3261 12.2158 1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 13.0495 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4491 13.3935 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9388 12.4616 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 15.8070 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7893 16.6297 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1782 16.9738 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 16.0343 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2860 15.2115 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 12.3763 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2037 12.2771 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 16.5941 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 16.8946 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 15.2050 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 12.2891 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1392 8.2147 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 6.1866 -2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 3.8788 -3.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 1.9371 -4.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 0.9562 -5.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0706 2.2700 -5.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 4.5810 -4.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9801 6.5334 -3.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 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 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 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 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 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 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 2 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 50 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 24 33 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 33 57 1 0 0 0 0 M END > ZINC03974936 $$$$ ZINC03974966 -OEChem-08230709443D 56 60 0 0 0 0 0 0 0999 V2000 1.8274 14.2450 -1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9795 14.1696 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3658 13.0328 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4529 13.3802 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 14.6779 0.6075 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7918 15.1473 -0.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7691 15.4252 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5484 16.7377 1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5754 17.4698 2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8257 16.9008 2.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0501 15.5956 1.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 14.8565 1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2091 12.4797 1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 11.7026 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3727 11.4514 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 10.0452 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 9.5490 -0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3409 10.4941 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 8.5742 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 9.2739 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0749 9.8529 0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 7.9281 0.0063 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 7.1964 0.0199 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1409 5.9033 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1463 5.1943 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5065 4.3242 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 4.1365 -2.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 3.3209 -3.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 2.6618 -3.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 2.8218 -2.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 3.6598 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 3.8491 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 4.6619 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 5.3374 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 6.1393 1.9773 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 14.5486 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 14.9744 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 13.2667 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5734 17.1842 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4031 18.4893 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6284 17.4768 2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0276 15.1539 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2013 13.8370 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0650 12.0476 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5570 13.0590 2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 11.6812 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5731 12.1749 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 7.4663 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 5.3500 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 4.6387 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6444 3.1805 -4.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 2.0175 -4.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0589 2.3078 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 3.3430 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 4.7875 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 5.6714 2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 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 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 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 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 47 1 0 0 0 0 15 16 2 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 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 48 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 35 56 1 0 0 0 0 M END > ZINC03974966 $$$$ ZINC03975164 -OEChem-08230709443D 57 59 0 0 0 0 0 0 0999 V2000 -2.3035 -5.4629 5.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 -4.1396 4.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 -3.4978 6.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1049 -4.4013 3.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9646 -3.2105 4.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 -3.5814 3.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 -2.7356 2.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 -1.5031 3.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 -1.1374 4.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 -1.9903 4.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 -0.5918 2.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4767 -0.9151 1.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 0.5975 3.2004 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 1.4035 2.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 0.8216 2.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 1.6147 1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2117 3.0062 1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 3.5876 2.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 2.7885 2.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2938 3.8595 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2234 5.0688 1.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3603 3.2991 0.5823 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3357 4.1107 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3027 3.5724 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2683 2.1344 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0454 1.4630 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0176 0.1181 -1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2026 -0.5746 -1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4216 0.0829 -1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4622 1.4350 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6545 2.0811 -1.1643 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -1.9005 -1.8988 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 -5.2765 6.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 -6.1349 5.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 -5.9201 4.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0404 -2.5551 5.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2929 -4.1698 6.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 -3.3114 6.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6918 -4.8585 3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8388 -5.0732 4.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5863 -3.4585 3.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 -4.5352 2.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1407 -3.0263 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -0.1871 4.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2173 -1.7067 5.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 0.8943 3.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 -0.2535 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2328 1.1623 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 4.6624 2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 3.2371 3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4524 2.3337 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1322 4.1790 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1229 1.9980 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 -0.3998 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3394 -0.4599 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0883 2.0120 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1086 -2.0930 -2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 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 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 45 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 46 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 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 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 49 1 0 0 0 0 19 50 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 51 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 52 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 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > ZINC03975164 $$$$ ZINC03976743 -OEChem-08230709443D 60 63 0 0 0 0 0 0 0999 V2000 1.4395 2.7866 -3.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8739 2.9050 -2.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3974 3.9602 -1.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 4.8647 -2.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 5.9394 -1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 6.1186 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2062 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 4.1326 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6746 5.3734 1.6776 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 4.4028 2.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 7.2687 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 8.6886 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 9.3144 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 8.3356 2.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 7.2399 1.7406 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 10.7514 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 11.5422 1.8725 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 11.0034 2.3213 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 11.3059 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 10.4522 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5561 10.9741 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7612 12.3420 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7332 13.1942 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 12.6838 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 9.2965 -1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4024 9.6055 -2.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 9.3600 -1.9046 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 9.5561 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 9.2328 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 9.4714 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 10.0414 -1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 10.3695 -2.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3613 10.1301 -2.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 6.8205 -2.1383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 6.5747 -3.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8928 1.9038 -4.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 3.6741 -4.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 2.6914 -3.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2425 4.7278 -3.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4567 3.4279 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 3.4163 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4958 4.3982 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 4.6537 3.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 11.5854 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 10.0483 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1614 9.3845 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3623 10.3137 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7277 12.7461 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8992 14.2612 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 13.3501 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 8.9607 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3862 9.5892 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 8.7926 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7902 9.2170 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6413 10.2306 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0926 10.8136 -3.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 10.3870 -3.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6401 5.6016 -3.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8383 7.3506 -3.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 6.5843 -4.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 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 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 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 25 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 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 44 1 0 0 0 0 18 45 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 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 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 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC03976743 $$$$ ZINC03976745 -OEChem-08230709443D 60 63 0 0 0 0 0 0 0999 V2000 -1.2653 0.7777 6.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 1.7700 6.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5113 2.3576 5.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3737 3.3292 4.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1816 3.9314 3.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9076 3.5589 2.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 2.5831 3.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 1.9842 4.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8624 2.2205 2.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7313 1.2181 2.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 4.1989 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 3.5276 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 4.5993 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 5.7129 -0.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 5.4834 1.0663 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7013 4.5272 -2.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6856 4.4417 -3.1192 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 4.3259 -2.6156 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 4.5513 -2.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1613 4.7575 -1.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4471 4.7846 -2.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6702 4.5958 -3.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6067 4.3851 -4.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3161 4.3621 -4.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 2.0809 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5677 1.4796 -0.3158 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 0.0832 -0.4119 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1619 1.3112 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 1.6301 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 0.9130 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1713 -0.1208 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -0.4415 -1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 0.2682 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 4.8813 3.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 5.2111 3.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2654 -0.0365 6.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 0.3901 7.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 1.2227 6.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 3.6159 5.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2794 1.2280 4.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 0.3014 3.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1535 1.5658 3.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 1.0225 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 4.3396 -3.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7609 4.2321 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 4.9002 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2812 4.9486 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6785 4.6133 -4.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7870 4.2386 -5.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 4.1975 -4.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8284 -0.4477 -0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 -0.3528 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 2.4368 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 1.1589 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0813 -0.6794 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0515 -1.2493 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 0.0169 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 5.9809 3.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 5.5821 4.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7425 4.3220 4.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 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 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 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 25 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 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 44 1 0 0 0 0 18 45 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 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 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 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC03976745 $$$$ ZINC03976746 -OEChem-08230709443D 60 63 0 0 0 0 0 0 0999 V2000 13.4560 0.9510 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6637 0.0825 -0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3146 0.1963 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4883 -0.6182 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1127 -0.5066 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5557 0.4298 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3940 1.2517 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7681 1.1270 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8607 2.1667 1.2163 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7768 2.9714 1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0853 0.5545 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1845 -0.2564 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 0.2887 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1446 1.2738 -0.6081 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3076 1.4094 -0.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 -0.1317 0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 -1.0482 1.7801 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 -1.5509 2.2147 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 0.4811 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 0.7671 -1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 1.3381 -1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 1.6268 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 1.3453 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 0.7744 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -1.3688 1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5441 -2.5971 1.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2428 -2.8579 -0.3178 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8429 -1.0931 2.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8283 0.2167 3.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1203 0.4665 4.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4388 -0.5777 5.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4604 -1.8784 5.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1642 -2.1416 3.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3055 -1.3046 -2.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9437 -2.2372 -2.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5127 0.7569 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2286 1.9879 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2312 0.7708 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9195 -1.3408 -2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4162 1.7580 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2211 3.6582 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4053 2.3295 2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4029 3.5403 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5536 -1.3270 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3232 -2.1230 2.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0249 0.5425 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 1.5605 -2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 2.0779 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 1.5732 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 0.5547 2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2574 -3.7691 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0196 -2.1272 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5843 1.0331 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1047 1.4798 5.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6710 -0.3766 6.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7094 -2.6894 5.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1814 -3.1574 3.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5644 -1.6980 -3.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5671 -2.9146 -2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1866 -2.8103 -3.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 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 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 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 25 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 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 44 1 0 0 0 0 18 45 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 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 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 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC03976746 $$$$ ZINC03977430 -OEChem-08230709443D 63 66 0 0 0 0 0 0 0999 V2000 11.9074 -6.6688 -4.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3751 -5.7359 -3.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5497 -5.6947 -3.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4092 -4.8768 -2.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8437 -4.0091 -1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9453 -3.2110 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5899 -3.2591 -1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1550 -4.1256 -2.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0521 -4.9240 -2.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6920 -2.4606 -0.6942 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6762 -1.9604 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5840 -2.1243 -2.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -2.6216 -3.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3325 -2.7725 -4.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4089 -2.4342 -5.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5723 -1.9418 -4.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6695 -1.7775 -3.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8099 -1.2885 -3.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0693 -3.3077 -5.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1452 -2.1625 -5.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 -1.7353 -4.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 -0.6836 -5.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 -0.0534 -6.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 -0.4859 -7.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 -1.5492 -6.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4369 0.1738 -8.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 -0.3856 -9.5856 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 -1.6491 -9.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 -2.7210 -9.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 -3.9840 -9.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 -4.2094 -9.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 -3.1365 -9.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 -1.8734 -9.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -5.5687 -9.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 -6.4796 -8.8349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6292 -5.8324 -9.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 0.9766 -6.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9441 -6.1982 -5.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5539 -7.5459 -4.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8826 -6.9794 -4.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8900 -3.9688 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2800 -2.5422 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1090 -4.1623 -2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7165 -5.5922 -3.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9038 -1.4261 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5701 -2.8869 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3374 -2.5561 -6.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4062 -1.6803 -5.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5133 -1.9451 -2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 -3.8466 -6.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 -3.9843 -4.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1655 -2.2253 -3.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 -0.3545 -4.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 -1.8881 -7.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 1.1215 -8.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 -2.5477 -9.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -4.8104 -8.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5419 -3.3093 -9.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3684 -1.0464 -9.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 -4.9987 -9.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -6.6246 -10.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -6.1396 -8.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 0.7037 -6.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 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 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 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 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 45 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 46 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 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC03977430 $$$$ ZINC03977460 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 -3.3667 3.2570 -1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 3.3148 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 4.2972 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 4.3489 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 3.4241 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 2.4492 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 2.3957 -1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 1.0626 -2.4408 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 1.5427 -0.3268 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 3.4759 1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0349 5.3038 1.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 5.2780 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 6.5493 0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 6.9868 -0.2443 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 8.3036 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 9.1179 -0.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1164 8.7560 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 7.8488 -1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 8.3014 -1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 9.5340 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 9.9580 -2.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 9.1618 -2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5317 7.9289 -1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 7.4989 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7654 7.3495 -1.6954 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7057 8.4155 -1.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9725 9.3509 -2.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 10.1240 -0.8744 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 10.9142 -1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 10.4587 -2.2916 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 12.3347 -1.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9686 12.8361 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 14.1615 -1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5091 14.9959 -2.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6396 14.5069 -2.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 13.1821 -2.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1472 2.6174 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7625 4.2611 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 2.8506 -2.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 1.8191 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 4.1155 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 3.8793 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 2.4705 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 6.0864 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2789 4.9401 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9854 6.3420 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 6.7928 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 10.1545 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 10.9113 -3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 6.5448 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9998 8.8758 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5801 8.0462 -2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 10.5038 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 12.1867 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 14.5496 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7802 16.0337 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 15.1636 -3.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8883 12.8016 -3.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 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 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 47 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 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 27 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 50 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 M END > ZINC03977460 $$$$ ZINC03977491 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 1.5119 3.3566 5.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0278 2.3918 4.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2696 1.3302 4.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 1.2539 6.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 2.2247 7.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 3.2764 6.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 2.1517 8.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2128 0.3715 3.9815 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7711 0.7192 2.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2893 -0.3107 1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8891 0.0574 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -0.9132 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 -2.2530 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6764 -2.6309 1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -1.6690 2.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 -2.0392 3.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0176 -0.5156 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9689 -0.4461 -2.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 0.7451 -2.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3361 0.8210 -3.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 -0.2949 -4.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 -1.5024 -4.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 -1.5660 -3.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 -2.6932 -5.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 -2.8965 -6.1851 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -2.0873 -6.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 -2.1093 -5.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2919 -1.2922 -6.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1618 -0.4499 -7.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9776 -0.4206 -8.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9188 -1.2328 -7.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 0.4095 -9.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9133 -0.2200 -5.4548 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 4.1772 4.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 2.4576 3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 0.4381 6.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 4.0348 7.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5707 2.6030 8.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 1.7637 2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 1.1005 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 -3.0068 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5982 -3.6776 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 -2.1851 3.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7713 -1.2545 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4896 0.4606 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 1.6189 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 1.7524 -3.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2057 -2.4913 -3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 -3.3996 -4.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3501 -2.7653 -4.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2156 -1.3100 -5.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9845 0.1877 -7.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9956 -1.2076 -8.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 1.2864 -8.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5859 0.1237 -6.2974 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 8 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 7 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 39 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 40 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC03977491 $$$$ ZINC03977528 -OEChem-08230709443D 59 61 0 0 0 0 0 0 0999 V2000 -8.0771 -7.5152 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7122 -8.1748 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6140 -7.1133 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3392 -7.7293 -0.3899 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2498 -6.9202 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 -7.4566 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8722 -6.6407 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 -5.2688 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3063 -4.7347 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 -5.5589 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1532 -4.3933 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 -3.0807 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -2.2121 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 -1.0194 -0.6888 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 -2.7352 -0.2134 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 -1.9274 -0.2904 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 -2.4550 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9697 -3.8744 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 -4.5713 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2143 -5.9003 -1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3691 -6.5458 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3267 -5.8574 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1302 -4.5264 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4552 -6.4949 0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5641 -7.8549 -1.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 -2.5530 -0.8513 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7174 -1.5099 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 -0.9772 0.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0756 -1.0136 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 -1.6833 -1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1429 -1.2183 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6204 -0.0840 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8320 0.5881 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5635 0.1302 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8595 -8.2715 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1071 -7.0427 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2372 -6.7615 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6823 -8.6473 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5522 -8.9285 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 -6.6407 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7741 -6.3595 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 -8.5153 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 -7.0585 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4302 -3.6776 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3967 -5.1472 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 -4.7963 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 -3.6710 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5780 -1.8538 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1155 -4.0702 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 -6.4391 -2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 -3.9915 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3745 -6.9172 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 -8.4713 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 -2.9379 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5007 -2.5663 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7633 -1.7381 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6128 0.2786 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 1.4729 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 0.6557 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 3 0 0 0 17 18 1 0 0 0 0 17 48 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 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 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 24 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > ZINC03977528 $$$$ ZINC03977531 -OEChem-08230709443D 47 50 0 0 0 0 0 0 0999 V2000 -3.1332 13.9394 -2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 13.8861 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2934 12.7188 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 11.5909 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4363 11.6495 -1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9438 12.8244 -2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 10.3360 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3269 9.8963 -0.8250 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1824 8.7292 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3276 8.4030 0.3808 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2374 9.4305 0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 9.5078 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0778 10.6887 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4010 10.7629 1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2247 9.6599 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7282 8.4811 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4072 8.4019 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 7.9316 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 8.3255 -0.6896 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 6.7678 0.5543 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 6.0119 0.6103 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2452 4.8221 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 4.0714 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 4.3966 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2662 3.6918 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 2.6607 1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3504 2.3273 2.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 3.0278 2.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 2.7058 2.9634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 1.9741 1.4508 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 4.1332 -0.6922 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 14.8554 -2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 14.7599 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2614 12.6784 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0689 10.7784 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9750 12.8723 -2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4338 11.5491 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7919 11.6822 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2581 9.7194 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3740 7.6215 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0200 7.4810 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 6.4537 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 4.3833 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0178 5.1997 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 1.5230 2.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8268 3.1282 3.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 1.1990 0.8740 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 32 1 0 0 0 0 2 3 2 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 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 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 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 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 41 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 42 1 0 0 0 0 21 22 2 3 0 0 0 22 23 1 0 0 0 0 22 43 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 44 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > ZINC03977531 $$$$ ZINC03977534 -OEChem-08230709443D 48 51 0 0 0 0 0 0 0999 V2000 4.5886 3.9274 -11.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5659 4.5113 -10.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4420 4.5100 -8.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3280 3.9186 -8.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 3.3268 -9.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4814 3.3397 -10.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1889 3.9137 -6.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 3.8775 -5.9945 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6797 3.8843 -4.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3635 3.9202 -4.8083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 3.9450 -6.1688 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 3.9884 -6.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 4.8363 -7.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1628 4.8732 -8.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 4.0748 -7.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 3.2332 -6.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 3.1878 -6.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4821 3.8506 -3.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6960 3.8129 -3.5703 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8682 3.8614 -2.3089 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6287 3.8294 -1.1327 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 3.7412 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 3.4220 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 2.6805 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 2.3778 -0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 2.8168 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 3.5549 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8355 3.8601 1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 4.5811 2.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7344 3.9774 2.2906 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 2.5189 0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 1.3675 -2.2384 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 3.9307 -12.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4277 4.9688 -10.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2055 4.9661 -8.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 2.8634 -8.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 2.8862 -11.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 5.4632 -8.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 5.5291 -9.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 4.1082 -8.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 2.6111 -6.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 2.5301 -5.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 3.8914 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 3.9019 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 2.3407 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 4.0492 2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 3.3523 3.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0024 3.1799 -0.1413 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 37 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 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 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 40 1 0 0 0 0 16 17 1 0 0 0 0 16 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 22 2 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 32 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > ZINC03977534 $$$$ ZINC03977568 -OEChem-08230709443D 52 54 0 0 0 0 0 0 0999 V2000 -2.6803 3.1654 1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 2.9349 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 1.9210 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 1.7087 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 2.5109 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 3.5178 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3494 3.7271 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 5.1032 2.2551 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 4.3024 0.3224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9947 2.2899 -1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 0.7225 -1.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 1.0752 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 -0.2157 -0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 -0.7954 0.1829 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2845 -2.1275 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2353 -2.8381 0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -2.7204 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -1.9210 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 -2.4972 1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 -1.8711 2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -2.6537 2.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3064 -4.0051 2.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6683 -4.2173 1.7833 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 -4.1105 1.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -4.7814 1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 -4.1938 2.3583 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 -6.2316 2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 -6.8910 1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 -8.2437 1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2968 -8.9486 2.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -8.3021 2.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5749 -6.9488 2.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3432 3.8795 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 2.2222 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 3.5614 2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8697 5.0959 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 2.8950 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8869 2.5782 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 1.2366 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 -0.1060 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 1.5285 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 -0.2381 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 -0.8469 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 -0.7960 2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 -2.2013 2.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 -4.7579 2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 -4.5906 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 -6.3427 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 -8.7543 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1662 -10.0081 2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1314 -8.8582 3.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 -6.4454 3.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 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 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 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 41 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 43 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 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 22 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > ZINC03977568 $$$$ ZINC03977573 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -8.3605 2.0820 1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7021 2.1225 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1744 1.0482 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6481 1.5471 -1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0075 0.9457 -2.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6301 1.7113 -3.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8859 3.0754 -4.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5183 3.6834 -2.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9072 2.9275 -1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5417 3.2417 -0.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8356 4.1309 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1414 -0.3411 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0122 -0.9812 -0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8110 -0.3090 -0.2637 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6511 -0.9941 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6569 -2.2077 -0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 -0.2770 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 1.0776 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 1.7955 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0808 1.1584 -1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 1.8400 -1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 3.1521 -1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2314 3.7921 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 3.1235 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 3.7512 0.3432 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 -0.9924 -0.6278 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 -1.8763 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 -1.9827 -2.4675 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 -2.7165 -1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 -2.6768 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2409 -3.4678 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 -4.2908 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 -4.3303 -2.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3405 -3.5487 -2.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6288 2.3348 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1793 2.8010 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7498 1.0808 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8072 -0.1155 -2.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1331 1.2480 -4.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5858 3.6659 -4.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7125 4.7455 -2.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0557 -0.8288 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8141 0.6494 -0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2665 1.6297 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 0.1357 -1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 1.3491 -2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 3.6782 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 4.8151 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 4.2159 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 -0.8522 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9763 -2.0317 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 -3.4414 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 -4.9050 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 -4.9746 -3.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 -3.5804 -3.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 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 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 44 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 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC03977573 $$$$ ZINC03980102 -OEChem-08230709443D 52 56 0 0 0 0 0 0 0999 V2000 -2.6730 12.1404 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 11.4219 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 12.1457 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0209 11.4903 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 10.1027 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 9.3785 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 10.0403 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 9.4360 0.3162 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 8.1397 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 7.4843 -0.6174 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 6.2352 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 5.6449 -1.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7411 6.3020 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6052 7.5495 -0.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3192 5.5196 -0.5032 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2497 6.7546 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5984 6.7128 0.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2223 5.9869 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9408 7.8629 1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1351 8.3727 1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1443 9.5774 2.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9660 10.2835 2.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7712 9.7926 2.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7446 8.5738 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 7.8467 0.8644 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 5.5524 -1.5424 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 4.1826 -1.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 3.3553 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 2.0032 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 1.4724 -2.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 2.2940 -3.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 3.6464 -2.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 1.7227 -4.3760 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6328 0.5294 -4.6063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 2.4458 -5.1253 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9223 12.2013 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4553 11.5936 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5921 13.1461 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 13.2247 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 12.0562 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1033 8.2993 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 9.4779 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 9.8836 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0560 7.8280 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0751 9.9735 2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9861 11.2256 3.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8577 10.3478 2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 6.0232 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 3.7692 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 1.3595 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 0.4145 -2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 4.2869 -3.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 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 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M CHG 2 33 1 35 -1 M END > ZINC03980102 $$$$ ZINC03980317 -OEChem-08230709443D 58 62 0 0 0 0 0 0 0999 V2000 -4.1473 0.7009 -5.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3837 0.0643 -4.4621 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8227 0.6096 -3.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0633 -0.0170 -2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8970 -1.2189 -2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1318 -1.7954 -1.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3995 -1.6745 -3.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9710 -2.4951 -3.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 -1.0423 -4.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6171 -1.4893 -5.4202 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 0.7168 -1.1413 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 1.7493 -1.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0517 1.6641 -3.0858 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 2.7193 -1.1993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 3.7180 -1.8945 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 4.6655 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 5.7359 -2.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 6.7345 -1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7199 7.8978 -2.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 8.5010 -1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 9.6255 -2.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 10.1820 -3.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 9.6018 -3.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2013 8.4740 -3.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7474 11.4051 -4.3273 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8839 11.9380 -5.1668 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9296 11.9602 -4.1578 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7932 5.8488 -3.7488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 0.4477 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2057 -0.4692 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 -1.0148 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4051 -1.8642 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 -2.1732 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -1.6290 2.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8738 -0.7649 1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 -0.2204 3.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2512 -0.5290 4.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 -1.3787 4.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 -1.9244 3.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 0.2769 -6.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0036 0.5265 -6.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 1.7731 -5.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 2.6562 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 4.5953 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 6.6082 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 8.0722 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 10.0866 -2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 10.0448 -4.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1727 8.0246 -3.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2934 -0.0269 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 1.3852 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.7861 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 -2.2841 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7787 -2.8334 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4329 0.4429 2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8122 -0.1090 5.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 -1.6070 5.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3779 -2.5814 3.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 4 2 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 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 29 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 43 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 45 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 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 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 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 33 54 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 55 1 0 0 0 0 37 38 1 0 0 0 0 37 56 1 0 0 0 0 38 39 2 0 0 0 0 38 57 1 0 0 0 0 39 58 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03980317 $$$$ ZINC03980346 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 3.7076 8.3899 4.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0221 8.1650 2.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 7.9772 1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6867 8.0144 2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 8.2464 3.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 8.4276 4.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 7.7752 1.0463 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0595 8.2691 1.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 9.5641 2.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3234 9.9491 3.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3549 9.0474 3.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 7.7569 2.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 7.3596 2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 6.0509 1.6061 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 5.2293 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9449 3.9546 1.2718 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8579 3.5446 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 2.2649 0.7684 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 0.5895 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 1.8509 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 0.7168 0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 2.7539 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 4.0182 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 4.3852 -0.2174 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 4.9995 -1.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 5.2369 -3.2999 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 6.2205 -4.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 6.5388 -3.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 7.3055 -4.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1063 7.7659 -6.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8116 7.4554 -6.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 6.6843 -5.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1032 8.7346 -7.0529 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3098 5.7246 1.9240 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4963 8.5369 4.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0557 8.1358 2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 7.8019 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 8.2807 3.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 8.6039 5.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 10.2708 2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4137 10.9573 3.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2484 9.3538 3.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0576 7.0568 2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 5.7279 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 2.4514 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 5.9537 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 4.6126 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2067 6.1835 -3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 7.5492 -4.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 7.8162 -7.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9935 6.4417 -5.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9615 5.1547 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5317 6.6464 1.7188 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 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 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 38 1 0 0 0 0 6 39 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 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 12 2 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 3 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 24 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 45 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 23 24 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 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > ZINC03980346 $$$$ ZINC03980356 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 3.7736 -2.2610 1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 -0.9087 2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 -0.8434 3.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6147 0.3013 3.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 1.3380 2.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9497 2.5055 2.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 2.6490 3.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 1.6126 4.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 0.4293 4.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 -0.5872 5.5572 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6554 1.7620 6.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 2.5920 6.1465 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 2.9946 4.9502 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2103 3.9513 4.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 4.4651 6.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8512 4.3757 3.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8544 5.3597 3.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1339 5.4083 2.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3327 4.4848 1.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 3.1835 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5990 3.8995 2.5008 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1168 6.2929 1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8810 7.1818 2.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7917 8.0085 1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9567 7.9494 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2024 7.0617 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2857 6.2360 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8589 8.7619 -0.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6012 9.6509 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5449 10.4667 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1337 11.6794 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9975 12.4251 -1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2762 11.9634 -1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6893 10.7534 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8236 10.0049 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4455 -2.3742 2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 -3.0614 1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 -2.3108 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8031 -0.1083 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 -0.7954 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 1.2338 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 3.3079 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 3.5621 4.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5093 -0.5548 6.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 1.1807 6.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 2.5848 4.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3054 5.9492 4.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7564 7.2251 3.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3805 8.7000 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3336 7.0182 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6993 5.5457 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1719 9.0736 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9142 10.3164 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1362 12.0422 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6746 13.3703 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9523 12.5478 -2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6883 10.3926 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1463 9.0596 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 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 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 43 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 44 1 0 0 0 0 11 12 2 3 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 47 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 20 21 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 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 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 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 M END > ZINC03980356 $$$$ ZINC03984322 -OEChem-08230709443D 56 58 0 0 0 0 0 0 0999 V2000 -10.6457 0.8948 1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2425 0.3475 1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0378 -0.8209 1.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2150 1.1562 2.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9000 0.6762 1.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5470 -0.2695 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2506 -0.7418 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3010 -0.2713 1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6542 0.6696 2.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9490 1.1464 2.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0247 -0.7368 1.8233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 -0.2088 2.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7457 -0.8366 2.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -1.7632 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 -2.3488 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 -1.9874 2.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 -1.0559 3.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 -0.4766 3.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 0.4407 4.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 0.7606 5.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 -3.3447 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 -3.7466 -0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 -2.9233 0.2516 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4286 -3.3914 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7765 -2.3852 0.3830 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 -4.6516 -0.3751 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9104 -5.1792 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2850 -5.9473 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5642 -6.4625 -1.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4682 -6.2235 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0966 -5.4639 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8207 -4.9411 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8558 1.2644 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3531 0.1047 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7431 1.7113 2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3859 2.0706 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2861 -0.6353 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9759 -1.4774 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9155 1.0322 3.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2229 1.8820 3.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4479 -0.4318 3.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0228 0.8710 2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 -2.0395 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 -2.4378 2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 -0.7760 3.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 1.1625 4.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 1.5035 5.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6385 -0.1400 5.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 -3.7397 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 -2.0163 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 -5.1927 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 -6.1380 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8576 -7.0561 -2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4666 -6.6312 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8050 -5.2791 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5311 -4.3480 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 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 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 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 43 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 3 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > ZINC03984322 $$$$ ZINC03984482 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 0.3549 8.8697 -2.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 8.1835 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 7.0428 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8901 6.5850 -2.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 7.2790 -3.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 8.4162 -3.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 5.4275 -3.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9413 5.3378 -3.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 4.0727 -3.4782 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3384 3.3751 -2.9672 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 4.1508 -2.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 3.6407 -1.9344 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 1.8625 -1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 1.1974 -1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 1.8599 -0.8702 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 -0.1342 -0.9637 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 -0.7525 -0.3934 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 -2.0152 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -2.7384 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 -2.0472 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 -2.7273 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5136 -4.1001 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 -4.7955 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 -4.1241 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 -4.8044 -0.5158 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6989 -4.7636 -0.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7591 6.4539 -4.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4034 7.7739 -3.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1732 8.8111 -4.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2911 8.5453 -5.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6461 7.2383 -5.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8871 6.1924 -4.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3370 9.9732 -5.6875 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 9.7614 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5155 8.5401 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 6.5072 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 6.9278 -4.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 8.9542 -4.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9729 1.6940 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 1.4411 -2.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 -0.6644 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 -2.5354 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 -0.9805 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 -2.1922 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 -5.8621 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 -4.8016 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9749 -5.0942 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 7.9826 -3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 9.8327 -4.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5188 7.0373 -5.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1649 5.1733 -5.0528 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 38 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 27 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 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 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 22 1 0 0 0 0 21 44 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 45 1 0 0 0 0 24 25 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > ZINC03984482 $$$$ ZINC03984580 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 6.7547 0.2780 -5.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3507 0.3569 -5.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -0.6556 -5.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -0.5896 -4.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7705 0.5020 -4.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 1.5228 -3.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9693 1.4417 -4.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 0.5796 -3.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 -0.4027 -3.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 0.0148 -2.9498 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4774 1.2906 -2.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 1.6963 -3.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 2.9800 -2.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 3.7122 -4.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2032 4.9789 -3.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 5.5134 -2.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 4.7833 -1.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5309 3.5186 -1.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 7.1028 -2.4359 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 2.2929 -1.9251 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0571 1.0697 -1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 1.7202 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2408 2.8956 -0.8485 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3851 0.9963 -0.9303 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5121 1.6010 -0.3585 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5484 0.8822 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4542 -0.5878 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2205 -1.2129 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1367 -2.5879 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2759 -3.3569 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5053 -2.7460 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6030 -1.3656 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8067 -0.7662 -0.4522 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1851 -4.7123 -0.0814 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7937 0.7559 -6.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4361 0.7882 -4.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0497 -0.7671 -5.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7526 -1.4996 -5.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 -1.3806 -5.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 2.3723 -3.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 2.2288 -4.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 3.2933 -4.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 5.5506 -4.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2299 5.2025 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 2.9490 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3143 0.6799 -2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 0.2523 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4079 0.0565 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4795 1.3620 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3333 -0.6184 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1828 -3.0699 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3874 -3.3481 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9783 -0.5095 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3075 -5.1189 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 41 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 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 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 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 44 1 0 0 0 0 18 45 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > ZINC03984580 $$$$ ZINC03984753 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 7.3132 0.6029 -3.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8548 0.6504 -3.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 -0.2670 -4.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 -0.2291 -3.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1749 0.7380 -2.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0689 1.6641 -2.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4037 1.6115 -2.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 0.7849 -2.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 -0.1585 -2.6621 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2917 0.2143 -2.2163 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 1.4199 -1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0932 1.8267 -1.8347 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 3.0483 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1418 3.9382 -2.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 5.1437 -1.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 5.4594 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 4.5714 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 3.3674 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 6.9719 -0.1092 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5204 2.3426 -0.9746 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 1.1641 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1448 1.7557 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 2.8652 -0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2937 1.0522 -0.6481 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4700 1.6022 -0.1222 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5478 0.8825 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4536 -0.5887 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5991 -1.3627 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5078 -2.7386 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2822 -3.3577 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1369 -2.5924 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2195 -1.2126 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 -3.2030 0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1988 -4.7145 -0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 1.2304 -4.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9155 0.9684 -3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5959 -0.4245 -4.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3315 -1.0147 -4.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9493 -0.9458 -4.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7173 2.4176 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0972 2.3249 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 3.6901 -3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0619 5.8383 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 4.8200 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 2.6746 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 0.9490 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 0.2416 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3061 0.1650 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5136 1.3614 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5552 -0.8834 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3933 -3.3357 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3322 -0.6183 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7389 -3.3939 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3232 -5.1217 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 41 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 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 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 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 44 1 0 0 0 0 18 45 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 3 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > ZINC03984753 $$$$ ZINC03984821 -OEChem-08230709443D 56 59 0 0 0 0 0 0 0999 V2000 2.9949 8.7944 -6.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 7.9374 -5.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 7.6335 -6.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 6.8490 -5.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 6.3643 -4.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 6.6761 -3.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 7.4564 -4.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 5.3629 -3.2509 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5019 5.1001 -1.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 4.0999 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 2.8350 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 1.9145 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 0.7793 0.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 2.3125 0.7524 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 0.6650 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 3.5935 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 4.4509 -0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 3.9876 1.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1318 5.2552 1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3667 5.7411 1.9443 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0423 6.0790 1.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 7.3784 2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3212 7.7614 2.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 9.0430 3.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 9.9497 3.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 9.5788 2.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 8.2929 2.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 7.8170 1.1608 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 8.0384 2.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 8.2434 3.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 8.4108 4.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6153 8.3861 4.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 8.1881 2.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 8.0142 1.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8609 9.8429 -6.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0389 8.5143 -6.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 8.6455 -7.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 8.0105 -7.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9783 6.6120 -5.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1983 6.3049 -2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 7.6955 -4.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 6.0447 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 4.7211 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 2.5455 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0202 5.1620 2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5900 6.6652 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 5.7640 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 7.0573 2.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3381 9.3384 3.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 10.9508 3.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 10.2894 2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 8.2675 3.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 8.5660 5.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3941 8.5221 4.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9854 8.1690 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 7.8600 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 44 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 3 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 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 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > ZINC03984821 $$$$ ZINC03990250 -OEChem-08230709443D 59 64 0 0 0 0 0 0 0999 V2000 -11.6594 1.6758 -2.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1368 1.6651 -1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3267 2.0444 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0161 2.4428 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5362 2.4589 -2.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3656 2.0672 -3.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1376 2.9158 -2.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8807 3.1456 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9907 2.8671 0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0814 3.0000 1.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7952 1.6683 2.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8296 0.7867 2.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5670 -0.4371 2.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2702 -0.7752 3.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2362 0.1098 3.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4993 1.3310 2.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9405 -2.3096 4.0623 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2033 3.0946 -3.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9224 3.1028 -2.9273 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4213 2.7383 -1.6707 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1043 2.8567 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3526 3.2789 -2.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 2.4646 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1174 2.6852 -0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 1.7731 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 0.4636 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -0.1922 -1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 0.4508 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 1.7401 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 2.4248 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 3.6747 0.2551 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 3.8346 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 5.0718 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 6.3523 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5968 7.0844 1.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6006 6.4396 1.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4398 5.3103 0.9316 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2014 6.6930 1.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3059 1.3762 -3.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1533 1.3566 -1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7082 2.0323 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9969 2.0749 -4.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9399 3.4961 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3528 3.7342 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0844 3.3279 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8424 1.0526 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3746 -1.1276 3.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2237 -0.1537 3.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6921 2.0218 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5827 3.2191 -4.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0223 2.4007 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 1.4112 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 3.0704 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1111 -0.0405 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -1.2120 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 -0.0740 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2307 2.2303 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 6.0467 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 7.5772 1.6257 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 39 1 0 0 0 0 2 3 2 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 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 42 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 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 48 1 0 0 0 0 16 49 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 32 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 37 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 M END > ZINC03990250 $$$$ ZINC03991860 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 -5.7853 12.1802 -4.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1588 11.5991 -4.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5945 10.5454 -5.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8568 10.0153 -4.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6850 10.5344 -3.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2535 11.5846 -3.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9861 12.1195 -3.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5468 13.1819 -2.4643 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0950 12.9115 -0.8942 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.0686 12.0400 -0.3358 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7986 14.1826 -0.3323 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5797 12.0134 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 12.6875 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 11.9866 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2001 10.6029 -1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4112 9.9293 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5972 10.6358 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 9.8901 -1.0328 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 10.3832 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 11.4022 0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 9.6893 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 10.1940 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8202 9.6226 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 9.0340 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3456 8.4930 -1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3440 8.5124 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 9.0888 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 9.6552 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 10.2300 2.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6825 10.2328 2.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9243 9.6816 2.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 9.1146 1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 8.4899 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5579 7.5384 -1.9339 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1565 12.1493 -1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0521 11.5975 -3.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5416 12.1504 -5.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7688 13.2132 -4.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9502 10.1377 -5.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1968 9.1943 -5.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6704 10.1183 -3.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5063 14.0781 -2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3652 13.7634 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2459 12.5137 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4254 8.8539 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5394 10.1122 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 9.0408 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 11.0115 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3297 8.9994 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 8.0429 -2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3038 8.0794 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 10.6641 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 10.6725 3.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 9.7001 3.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1276 8.6875 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8441 12.8663 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7242 11.3409 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5544 12.6490 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 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 1 0 0 0 0 8 42 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 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 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 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 48 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 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 3 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 M END > ZINC03991860 $$$$ ZINC03991914 -OEChem-08230709443D 50 53 0 0 0 0 0 0 0999 V2000 1.2371 1.8197 5.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 2.2054 4.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 1.3131 3.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 -0.0086 3.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9487 -0.3974 4.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 0.5343 5.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 -1.7912 4.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4215 -2.1856 4.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 -2.6208 3.4563 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 -2.1600 2.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 -0.9214 3.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 -3.2842 1.9645 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 -2.1844 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 -2.9519 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7117 -4.1271 0.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9945 -2.3327 0.1679 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9213 -3.0461 -0.6033 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9294 -2.4298 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9789 -0.9576 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7949 -0.2159 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8456 1.1607 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0711 1.8158 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2521 1.0886 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2140 -0.2947 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3691 -1.0079 -1.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1126 3.1736 -1.1357 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9709 -3.9604 3.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1669 -4.9758 3.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5338 -6.2956 3.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -6.6060 2.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5128 -5.5959 2.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 -4.2746 2.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2103 -8.4140 2.7113 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8107 2.5431 5.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 3.2258 4.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 1.6283 3.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6175 0.2428 5.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3922 -1.7951 2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -1.3563 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1426 -1.3930 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7317 -2.9965 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8409 -0.7217 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9299 1.7329 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2017 1.6025 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6899 -1.2814 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1025 3.5680 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 -4.7339 4.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 -7.0859 3.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4281 -5.8409 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -3.4865 2.2307 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 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 37 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 27 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 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 18 2 0 0 0 0 18 19 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 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 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > ZINC03991914 $$$$ ZINC03993143 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 9.1907 13.3522 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 14.7837 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7292 15.2501 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5555 16.5714 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6452 17.4167 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9085 16.9490 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0858 15.6326 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6739 15.0497 1.0317 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6275 14.3923 0.4896 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 14.8985 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2419 16.0913 0.8464 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2164 14.0052 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9329 14.5281 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8399 13.6911 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 12.3280 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 11.8032 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 12.6341 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 11.5066 0.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1803 10.1168 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 9.3671 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 9.9644 0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 8.0331 0.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3538 7.3361 0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 6.0390 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0939 5.2936 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 4.3750 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 4.1745 -2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 3.3131 -3.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0637 2.6201 -2.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 2.7913 -1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 3.6760 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 3.8782 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 4.7362 1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 5.4470 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 6.2937 2.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3808 12.7321 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0391 13.2882 1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2913 13.0007 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5691 16.9377 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5102 18.4443 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7589 17.6118 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7537 13.4331 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 15.5872 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8477 14.0945 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 10.7429 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3752 12.2262 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 9.7310 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 9.9846 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 7.5555 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 5.5088 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 4.7027 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 3.1628 -3.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 1.9399 -3.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 2.2504 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 3.3454 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 4.8709 2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 5.8638 2.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 42 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 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 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 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 35 57 1 0 0 0 0 M END > ZINC03993143 $$$$ ZINC03995147 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 4.4991 0.5906 11.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 0.6582 10.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9142 -0.1172 9.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5665 0.2827 8.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -0.1358 7.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 0.4564 7.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 1.4651 8.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 1.8890 9.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 1.3037 9.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 1.5074 10.5895 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 2.1585 11.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 -1.1562 8.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 -1.1543 7.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 -0.0918 6.5843 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 -0.1394 5.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 -1.0605 4.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 0.9275 4.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 2.0414 4.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 3.0338 4.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9903 2.9300 2.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 1.8263 2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 0.8264 3.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 1.7007 0.4778 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 0.8408 0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 3.0257 -0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 0.9147 0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 1.4602 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 2.8370 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 3.3729 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4846 2.5406 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3098 1.1690 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 0.6260 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8501 -1.0957 0.6311 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1963 1.3384 10.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 0.7859 12.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9380 -0.4016 11.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0338 -0.9206 7.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 0.1340 6.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 1.9219 8.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 2.6750 10.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2062 -1.9204 9.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1098 0.6781 7.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 2.1259 6.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4786 3.8959 4.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 3.7121 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -0.0327 2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 0.0758 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 3.4879 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5657 4.4435 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4525 2.9626 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1410 0.5216 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 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 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 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 41 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 42 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 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 M END > ZINC03995147 $$$$ ZINC03997178 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 16.9797 6.9093 5.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7250 7.0768 4.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0444 6.9402 3.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6926 6.6520 3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9965 6.5123 2.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6715 6.6590 0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0189 6.9521 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7096 7.0911 2.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0389 7.3750 2.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5548 6.2051 2.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9096 6.0756 1.0825 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5394 5.7836 1.0936 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8697 5.6493 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4546 5.7815 -1.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4243 5.3412 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7275 5.2014 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3785 4.9134 -1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7161 4.7631 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3995 4.9060 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7498 5.1883 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2423 4.4485 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0084 2.6537 -0.0303 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 2.5745 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 1.4221 -0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8743 0.4893 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 1.7869 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 -1.2158 1.7509 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2433 3.1376 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0710 3.8598 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 3.1913 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 3.6120 -0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1796 7.6485 5.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5506 5.9077 5.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6406 7.0439 6.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1756 6.5354 4.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1372 6.5469 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5387 7.0693 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6080 6.5932 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0352 6.0876 3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0728 5.6782 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2434 5.3181 -2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8383 4.8046 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8755 4.7918 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2830 5.2949 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 4.8800 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 4.8704 0.8738 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 -2.1424 1.1960 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 3.6548 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 4.9394 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 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 10 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 1 0 0 0 0 9 39 1 0 0 0 0 10 11 2 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 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 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 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 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 23 32 2 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 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 M END > ZINC03997178 $$$$ ZINC04000543 -OEChem-08230709443D 50 53 0 0 0 0 0 0 0999 V2000 -1.5693 13.3249 -3.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 14.4242 -2.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 14.2725 -1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 15.3887 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 15.1678 0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 13.8645 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8111 12.8278 0.3954 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 12.9755 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7257 11.8539 -1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 12.0442 -3.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 10.2253 -1.1233 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 9.1515 -2.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8713 7.7104 -2.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1051 7.0993 -2.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 5.7802 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 5.0619 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 5.6863 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 7.0042 -1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0949 3.6484 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1778 3.1086 -0.8105 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 2.9577 -0.6783 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 1.6177 -0.2759 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 0.9932 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 1.7380 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 3.0779 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 3.7712 1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2014 3.1447 1.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3851 1.8107 1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 1.1075 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 1.2000 1.8268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 3.8344 2.5317 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 13.4495 -4.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5056 15.4113 -3.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 16.3923 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7482 16.0021 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8831 13.7040 2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 11.1884 -3.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 9.3149 -3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6416 9.3853 -3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0077 7.6560 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 5.3043 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1313 5.1375 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2499 7.4872 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1018 3.3883 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -0.0714 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 3.5692 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 4.8056 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 0.0732 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2112 1.2760 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 4.2868 1.9072 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 32 1 0 0 0 0 2 3 2 0 0 0 0 2 33 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 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 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 1 0 0 0 0 12 38 1 0 0 0 0 12 39 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 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 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 42 1 0 0 0 0 18 43 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 44 1 0 0 0 0 22 23 2 3 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 29 2 0 0 0 0 24 25 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 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > ZINC04000543 $$$$ ZINC04000710 -OEChem-08230709443D 59 63 0 0 0 0 0 0 0999 V2000 0.3724 -2.2223 -3.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -3.0596 -4.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 -3.5033 -5.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 -3.1448 -6.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7489 -3.6011 -7.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 -4.4138 -7.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -4.7735 -7.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 -4.3171 -5.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 -4.6676 -5.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 -5.5691 -7.7956 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0397 -6.0851 -9.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 -3.2210 -8.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0272 -2.8592 -7.5892 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -3.2066 -6.2471 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 -2.7250 -5.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 -1.9146 -6.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 -3.1820 -4.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 -2.7887 -3.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0005 -3.2184 -2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0942 -4.0375 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 -4.4353 -2.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 -4.0085 -3.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3774 -4.5035 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 -3.5415 0.7399 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 -3.5962 1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 -4.4157 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 -4.1279 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 -3.0596 2.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 -2.2026 2.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 -2.5114 2.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 -1.7614 2.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -0.6466 2.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4609 -0.3237 3.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 -1.0626 3.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4901 -2.4686 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6337 -2.1502 0.9719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -2.7566 -3.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -1.3173 -4.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 -1.9543 -2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 -2.5132 -5.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1241 -4.7641 -8.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3316 -4.0532 -5.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 -5.2595 -9.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 -6.7422 -9.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 -6.6470 -9.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9039 -3.2434 -9.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6009 -3.7937 -5.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4557 -2.1491 -4.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9077 -2.9146 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 -5.0784 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 -4.3161 -4.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4547 -4.5804 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 -5.4794 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 -5.2759 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4179 -4.7831 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 -2.8773 3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 -0.0295 3.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 0.5509 4.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -0.7741 4.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 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 41 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 42 1 0 0 0 0 10 11 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 3 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 47 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 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 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 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 35 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 M END > ZINC04000710 $$$$ ZINC04000779 -OEChem-08230709443D 55 59 0 0 0 0 0 0 0999 V2000 -2.9766 -3.7802 -4.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7863 -4.4266 -5.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6181 -4.1802 -5.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 -3.3335 -5.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 -3.0841 -6.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 -3.6761 -7.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 -4.5292 -7.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 -4.7788 -7.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2946 -5.6086 -7.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 -3.4061 -7.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 -2.8400 -7.3574 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 -2.8907 -5.9585 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 -2.2005 -5.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 -1.5338 -5.9148 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0845 -2.2540 -3.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 -1.5403 -3.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1175 -1.5943 -1.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 -2.3536 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 -3.0679 -1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 -3.0182 -3.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2573 -2.4078 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -1.3342 1.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 -1.4505 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 -2.4316 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 -2.1536 1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 -0.9379 2.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 0.0857 2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 -0.2186 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 0.6863 1.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4887 1.9577 2.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 2.2783 2.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 1.3877 2.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8789 -0.0825 1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0124 0.3285 1.1324 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9465 -4.0618 -3.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1885 -4.0862 -3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 -2.6994 -4.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 -2.8721 -4.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 -2.4281 -5.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 -4.9922 -8.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 -6.5369 -7.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 -3.6793 -9.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -3.4226 -5.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7868 -0.9470 -3.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 -1.0423 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -3.6621 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3952 -3.5724 -3.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2896 -2.2820 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 -3.3715 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 -3.4117 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -2.9379 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 -0.7682 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 2.6985 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0218 3.2767 3.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 1.6811 3.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 3 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 43 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 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 33 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 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 M END > ZINC04000779 $$$$ ZINC04016918 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 1.6479 -1.5665 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4753 -0.3225 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 0.8109 0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 1.9916 0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 3.1822 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 3.2092 0.7740 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1785 4.3544 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 5.4748 1.1608 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 5.4490 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 4.3030 0.5013 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 6.6134 0.8839 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3103 6.5676 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 5.4712 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4073 5.4265 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0455 6.4770 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3198 7.5726 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 7.6210 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 4.3814 1.4514 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 3.2317 1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6799 2.3465 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 1.2090 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 0.9567 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7586 1.8389 2.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9897 2.9754 2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 -0.3929 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5503 -1.2175 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 -1.2754 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7084 -0.5248 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 0.2919 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7368 0.3604 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1022 -0.5912 -0.5216 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8469 -0.5872 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3069 -0.6140 1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3506 -0.5495 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.6718 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 -2.4370 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 -1.4905 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5898 1.9726 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4906 7.4627 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 4.6526 1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9770 4.5722 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1132 6.4417 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8212 8.3913 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3883 8.4772 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5653 5.1979 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 2.5454 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2409 0.5180 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0918 0.0689 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5712 1.6388 2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2011 3.6642 2.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9418 -1.8048 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3926 -1.9084 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7227 0.8737 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2728 0.9956 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5333 -0.6402 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6596 0.3550 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7768 -0.5517 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7029 -1.4243 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 18 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 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 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 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > ZINC04016918 $$$$ ZINC04016919 -OEChem-08230709443D 50 53 0 0 0 0 0 0 0999 V2000 10.2049 8.1927 -1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1979 6.8229 -1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1071 6.0748 -1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0160 6.6998 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0239 8.0764 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1201 8.8180 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9097 5.9453 -0.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6384 6.4774 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 7.6492 -1.2606 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 8.1615 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 7.5021 -0.8479 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 6.3299 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6021 5.8200 -0.1501 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 5.6451 0.2782 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 4.4646 1.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 3.8734 1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 2.6950 2.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 2.0111 2.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 0.9094 3.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1767 0.4751 4.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2569 1.1472 3.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0467 2.2549 2.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 2.9139 2.1432 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 -0.6122 4.8277 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 9.3791 -1.9777 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 9.8615 -2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7058 8.9792 -2.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 9.4585 -2.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 10.8161 -2.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 11.6978 -2.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 11.2246 -2.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0593 8.7754 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0466 6.3376 -2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1022 5.0051 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1752 8.5659 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1284 9.8881 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0349 5.0484 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 5.9814 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 4.2451 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 2.3431 2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 0.3815 4.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 0.8055 3.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4200 2.5332 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4092 -1.4493 4.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 9.8993 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 7.9192 -2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3791 8.7726 -2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 11.1887 -2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 12.7575 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 11.9136 -1.8880 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 32 1 0 0 0 0 2 3 2 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 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 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 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 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 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 24 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 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 31 2 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 29 1 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > ZINC04016919 $$$$ ZINC04017663 -OEChem-08230709443D 56 59 0 1 0 0 0 0 0999 V2000 1.3213 -0.6740 1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 -0.1779 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 -1.0137 -0.4658 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 -2.3896 -0.2808 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6169 -3.3011 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 -2.8514 -2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 -3.7557 -2.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 -5.1077 -2.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -5.5586 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 -4.6594 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -5.1426 -0.0042 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9433 -6.3181 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 -4.3647 0.8005 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5690 -6.0740 -3.6786 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3642 -5.6783 -4.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3333 -7.2648 -3.5787 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2235 1.3022 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5218 1.8814 1.3098 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4286 1.3035 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 1.8158 2.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1726 1.4698 3.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 1.4053 4.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9874 1.6961 4.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 2.0467 3.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 2.1069 2.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 3.3166 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 3.7354 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 5.1477 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7839 5.6445 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0355 6.9704 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 7.8101 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 7.3322 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4445 5.9981 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 5.5137 0.3639 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0977 4.2276 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 3.8408 0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 2.8779 1.5612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 -0.8688 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 -1.5939 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 0.0818 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 -2.7090 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 -1.7960 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8632 -3.4070 -3.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 -6.6150 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1927 1.7915 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 1.4706 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2258 1.2467 3.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 1.1311 5.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6218 1.6490 5.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 2.2738 3.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 2.3812 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 4.9926 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0386 7.3585 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2156 8.8482 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 7.9947 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2769 2.8323 2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 41 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 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 44 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 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 26 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 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 35 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 37 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 37 56 1 0 0 0 0 M CHG 4 11 1 13 -1 14 1 16 -1 M END > ZINC04017663 $$$$ ZINC04017851 -OEChem-08230709443D 56 59 0 0 0 0 0 0 0999 V2000 -4.7391 -4.8315 1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 -3.6223 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 -4.0501 1.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5281 -3.0913 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9115 -1.7671 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -0.7897 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 -1.1337 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 -2.4674 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1808 -3.4409 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 -4.7401 1.0551 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 -0.0911 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 1.1573 0.2594 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 2.1549 0.1455 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 3.4861 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3865 3.8231 0.2018 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0356 5.1045 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 6.0495 0.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 5.7130 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6078 4.4315 0.2011 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 6.6953 0.2553 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 6.3422 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9575 5.2392 1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 4.8904 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2486 5.6440 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8744 6.7462 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5422 7.0973 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 5.4544 0.2677 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 4.4697 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 3.3682 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0263 2.3950 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2292 2.5215 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4622 3.6198 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4932 4.5939 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6096 -5.5480 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4752 -5.3027 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7786 -4.5051 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -2.9057 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0964 -3.1510 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 -1.5004 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 0.2409 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 -2.7372 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -4.9943 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 -0.3662 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 1.9105 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 7.6298 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2104 4.6527 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5865 4.0306 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2910 5.3713 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6248 7.3328 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 7.9582 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 6.3832 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1176 3.2709 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 1.5364 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9884 1.7610 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4028 3.7158 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6758 5.4514 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 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 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 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 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > ZINC04017851 $$$$ ZINC04044912 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 2.8946 -4.6639 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 -4.2766 -1.2174 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2518 -2.9630 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 -2.5192 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3343 -1.1854 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 -0.2884 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 -0.7324 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 -2.0675 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4317 1.0646 -0.2894 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 2.0200 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 1.6493 -0.8135 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5727 2.5687 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 3.8589 -1.0331 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 4.2299 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0756 3.3098 -0.5233 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 5.5699 -0.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 5.9658 -0.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1043 7.2271 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 7.6422 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 8.9926 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8099 9.3762 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 8.4180 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3382 7.0780 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 6.6859 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6288 4.8565 0.7741 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 8.7982 1.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 10.6895 0.7603 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2076 11.6174 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 2.1837 -1.3388 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8913 3.1968 -1.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2090 2.5193 -1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6552 2.1264 -3.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9262 1.5416 -2.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1807 1.6122 -1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1397 2.2105 -0.9657 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -5.7346 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4117 -4.1183 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 -4.4341 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -3.2170 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 -0.8400 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 -0.0344 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 -2.4138 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 1.3303 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 6.2373 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8334 7.9725 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 9.7346 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 6.3388 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6074 8.8133 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 11.5618 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 11.3710 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6145 12.6271 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 1.2422 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.7868 -2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 3.8508 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1409 2.2360 -4.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5692 1.1191 -3.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0732 1.2533 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 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 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 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 29 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 45 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 46 1 0 0 0 0 21 22 1 0 0 0 0 21 27 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 47 1 0 0 0 0 24 25 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 35 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 M END > ZINC04044912 $$$$ ZINC04044985 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -4.6561 5.2538 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6988 3.8270 0.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5163 3.1822 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4862 1.7974 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 1.1418 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 1.8691 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 3.2551 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3411 3.9095 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 1.2049 -0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 1.8086 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4211 1.1059 0.3551 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 1.6868 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 2.9705 1.0647 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 3.6734 1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 3.0934 0.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 5.0067 1.4049 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 5.6471 1.6839 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6883 6.9221 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 7.6164 2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 8.9751 2.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2081 9.6177 2.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3965 8.9240 2.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3849 7.5802 2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 6.9182 1.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1685 5.5977 1.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7314 0.9572 0.7386 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9865 1.5974 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1066 0.5912 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8814 0.3440 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7953 -0.6658 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5242 -0.9752 1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 -0.2067 2.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0205 5.5597 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 5.6494 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6637 5.6408 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4017 1.2318 0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2624 0.0636 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2235 3.8213 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3654 4.9877 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 0.3226 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 5.5001 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 7.4742 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0757 9.5208 2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2269 10.6674 2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3379 9.4357 2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3160 7.0457 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2546 5.4202 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7237 0.0207 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2035 2.4261 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8932 1.9726 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8174 0.8243 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5634 -1.1047 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0423 -1.7129 2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 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 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 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 26 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 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 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 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 32 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 M END > ZINC04044985 $$$$ ZINC04098643 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 2.4484 -0.3540 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 -1.0222 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 -0.3092 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 1.0797 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 1.7568 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 1.0437 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 1.7629 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 -1.2989 1.7954 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 3.1932 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 3.8560 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7249 3.1426 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7143 1.7494 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 1.0859 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -0.3999 -0.0069 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1942 -0.9080 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2954 -0.4148 -0.3995 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8224 -1.2167 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 0.8707 0.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4546 -0.5448 -1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2049 0.5417 -2.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3446 0.4235 -4.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 -0.7835 -4.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0021 -1.8705 -3.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 -1.7488 -2.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 -0.9008 -5.9793 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 -1.0151 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 -0.4622 2.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 -1.0298 3.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 -2.1463 3.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5939 -2.6959 2.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 -2.1276 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 -3.7901 2.8791 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 -0.4885 4.8015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 5.2147 0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0309 -0.9724 -0.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 -0.9092 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6709 -2.1020 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7584 1.6298 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6173 2.8367 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1263 2.8428 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3972 3.7520 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6667 3.6710 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8962 1.4823 -2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1453 1.2712 -4.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3156 -2.8111 -4.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0544 -2.5946 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7759 -0.6849 -6.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8346 0.4100 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 -2.5874 4.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -2.5554 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 -3.5829 3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 0.1918 5.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 5.6097 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3826 -1.1691 0.8181 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 37 1 0 0 0 0 2 3 2 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 43 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 44 1 0 0 0 0 13 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 17 1 0 0 0 0 15 27 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 26 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > ZINC04098643 $$$$ ZINC04105591 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -8.9343 -0.2781 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6948 -0.9850 2.6742 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5609 -0.2704 2.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6418 1.0782 2.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4753 1.8096 1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 1.1737 1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1592 -0.1713 2.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3189 -0.8973 2.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2418 -2.2236 2.7928 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6139 -0.9586 2.3450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5560 3.2480 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4819 3.9044 1.2821 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5429 5.2882 1.0722 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4219 5.9718 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 7.2578 0.3183 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4323 7.9157 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 7.2880 -0.1788 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1737 6.0023 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 5.3428 0.5539 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 5.3503 0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 4.0329 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 3.6081 1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4399 2.3063 2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 1.4261 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 1.8474 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 3.1462 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5252 9.2519 -0.4319 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 9.8807 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8986 9.1762 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1311 9.7988 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2445 11.1251 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1257 11.8310 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8911 11.2128 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7569 -0.9634 2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9406 0.5266 3.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0508 0.1416 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6046 1.5652 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 1.7355 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2746 -2.7984 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5088 3.7553 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3727 5.7661 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 5.8063 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 4.2950 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 1.9754 2.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 0.4087 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 1.1589 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 3.4735 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 9.7539 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8101 8.1415 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0067 9.2505 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2089 11.6107 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2176 12.8668 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0177 11.7647 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 37 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 38 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 39 1 0 0 0 0 11 12 2 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 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 27 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 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 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 32 2 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > ZINC04105591 $$$$ ZINC04108430 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -4.4180 -0.2796 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 0.0496 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1266 -0.8424 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5448 1.3358 0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 2.4211 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 3.5636 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2291 3.1583 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 1.7547 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 1.7822 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 3.1687 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 3.8595 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1674 4.9406 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3441 5.9455 0.0543 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 7.2563 0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 8.2989 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7842 8.1018 0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 9.6787 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 9.9069 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3671 11.1956 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4835 12.2714 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 12.0476 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 10.7613 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9745 13.5726 0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4201 13.8099 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6855 15.2933 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0064 15.9306 1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2454 17.2922 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1741 18.0180 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8588 17.3847 -1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6134 16.0191 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3033 15.3936 -2.2167 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7773 -0.3537 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5758 -1.2301 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9646 0.5068 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4606 2.3746 0.0360 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 2.1118 1.2506 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 3.7099 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 4.9394 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 5.1155 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7958 7.4134 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5706 9.0728 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4324 11.3726 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 12.8843 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5545 10.5883 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3598 14.3229 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8701 13.3661 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8536 13.3574 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 15.3653 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4921 17.7892 2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3655 19.0809 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8036 17.9519 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0714 15.0600 -2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 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 36 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 37 1 0 0 0 0 10 11 2 0 0 0 0 10 38 1 0 0 0 0 11 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 15 1 0 0 0 0 15 16 1 0 0 0 0 15 42 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 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 1 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 25 49 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 54 1 0 0 0 0 M END > ZINC04108430 $$$$ ZINC04113208 -OEChem-08230709443D 61 66 0 0 0 0 0 0 0999 V2000 -10.4170 1.5154 3.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2579 2.5062 3.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8827 2.9666 2.6325 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8600 3.8592 2.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2320 4.2818 3.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1939 5.1876 3.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7750 5.6790 2.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4104 5.2579 1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4454 4.3472 1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2342 3.8170 -0.1199 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6582 6.6537 2.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 6.6557 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 7.6963 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 8.3396 2.7603 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 9.1533 3.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4629 7.6694 3.1708 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4467 5.6685 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 4.8602 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 3.5254 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 2.7815 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 1.4153 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 0.7493 1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3483 1.4267 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 2.7745 1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 3.4663 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 4.7865 0.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9362 5.4737 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 6.6638 0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 2.9077 0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3325 6.4110 -1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 5.8600 -2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5653 6.6235 -3.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8817 6.1197 -4.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 6.8625 -5.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 8.1042 -5.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 8.6133 -4.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1869 7.8805 -3.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8465 8.3647 -2.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9277 7.6731 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5348 8.1552 -0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0556 4.6474 -1.9569 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7032 1.1643 4.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2676 2.0087 3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1060 0.6673 3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4073 2.0129 4.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5689 3.3543 4.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5569 3.9013 4.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7061 5.5161 4.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 5.6407 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9131 7.9674 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3086 5.0021 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9854 0.8850 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -0.3065 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 0.8932 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 3.2917 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8702 2.9144 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 5.1529 -4.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 6.4764 -6.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3841 8.6776 -6.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 9.5811 -4.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6481 3.9044 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 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 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 49 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 17 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 17 51 1 0 0 0 0 18 27 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 29 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 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 56 1 0 0 0 0 30 39 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 41 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 41 61 1 0 0 0 0 M END > ZINC04113208 $$$$ ZINC04176066 -OEChem-08230709443D 52 56 0 0 0 0 0 0 0999 V2000 -11.0240 7.2564 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3747 6.9837 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0997 6.4499 1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4738 6.1891 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1208 6.4671 -1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3980 6.9957 -1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0836 5.6075 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1642 4.1808 0.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9907 3.4969 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9981 2.1082 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 1.4112 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5975 2.1022 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 3.4966 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7861 4.1879 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 1.3559 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3496 0.0318 0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2281 -0.6846 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 -0.0171 1.4110 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 2.0387 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 1.8072 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0659 0.6714 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 -0.3859 -0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4172 0.6440 -0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 3.1269 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 3.9567 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 5.2582 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7086 5.7327 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 4.9069 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 3.6048 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 5.5059 2.4401 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 -2.1638 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2421 -2.8044 -0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 -2.8006 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0204 7.6729 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8637 7.1874 2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5925 6.2368 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6301 6.2675 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9054 7.2085 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5415 5.9368 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5588 5.9458 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9365 1.5737 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 0.3313 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6569 4.0345 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7837 5.2678 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 0.6407 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 3.5857 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7923 5.9047 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 6.7495 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 2.9603 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 -2.2893 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 -3.7701 0.0048 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 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 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 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 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 44 1 0 0 0 0 14 45 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 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 23 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 46 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 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 50 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 M END > ZINC04176066 $$$$ ZINC04178081 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -5.1694 4.6932 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3620 5.3842 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2453 5.2480 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9337 4.4116 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7456 3.7127 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8544 3.8467 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 3.1550 0.1135 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 2.5387 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 1.7964 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 1.1340 -2.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 0.4395 -2.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 0.3927 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 1.0455 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 1.7433 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6339 2.3781 1.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 -0.2953 -0.9662 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4177 5.9347 0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5832 6.9156 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5267 7.2714 1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6886 8.2698 2.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9209 8.9162 2.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9825 8.5512 2.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8102 7.5557 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0878 9.9039 3.8554 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6415 9.7366 5.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8206 10.7966 6.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3429 10.6204 7.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5126 11.6165 8.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1578 12.7995 7.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6349 12.9852 6.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4667 11.9938 5.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9283 12.1760 4.4589 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3209 13.7769 8.8901 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4814 4.8028 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6082 6.0357 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6234 4.3083 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5043 3.0623 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 2.5743 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1838 1.1682 -3.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 -0.0710 -3.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5786 1.0054 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3278 3.2928 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 -1.2230 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5758 6.7679 1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8653 8.5489 3.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9368 9.0487 2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6303 7.2731 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1402 8.8187 5.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8419 9.7034 7.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1433 11.4796 9.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1343 13.9059 6.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8385 11.8776 4.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5936 14.4134 8.9230 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 38 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 39 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 16 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 15 42 1 0 0 0 0 16 43 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 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 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 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > ZINC04178081 $$$$ ZINC04178496 -OEChem-08230709443D 53 57 0 0 0 0 0 0 0999 V2000 -1.7701 2.8236 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1502 2.2720 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 2.4126 1.1446 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0168 2.9582 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 4.0905 1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5280 4.6390 2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5551 4.0625 1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3199 2.9370 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0581 2.3819 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1699 4.7652 1.3308 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0067 6.1305 1.6895 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8283 4.3647 0.1369 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9767 4.0403 2.5821 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 1.5786 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 2.1823 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 1.2155 -0.0538 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 0.0037 -0.2556 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 0.2186 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 -0.7202 -0.4313 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 -1.2309 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 -1.5187 -0.4297 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 -2.7751 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3835 -3.2169 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 -4.5406 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6848 -5.4910 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 -5.0949 -0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 -3.7707 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 -2.8323 -0.6778 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 3.6171 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 4.5970 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 5.9312 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3205 6.2972 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 5.3293 1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 3.9919 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 2.1000 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 3.7533 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 3.0163 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4632 4.5384 2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7184 5.5178 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1261 2.4923 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8757 1.5038 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5338 3.3635 3.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8923 4.2925 2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 -0.8614 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -2.5029 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7154 -4.8516 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9412 -6.5295 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5734 -5.8227 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 4.3125 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 6.6912 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 7.3426 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9678 5.6209 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 3.2372 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 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 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 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 40 1 0 0 0 0 9 41 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 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 44 1 0 0 0 0 20 28 1 0 0 0 0 20 21 2 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 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 33 2 0 0 0 0 32 51 1 0 0 0 0 33 34 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > ZINC04178496 $$$$ ZINC04179528 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -2.5263 -6.5899 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 -5.8864 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6725 -4.5092 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 -3.8307 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 -4.5406 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3223 -5.9174 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 -2.4363 0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 -1.8096 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 -2.5334 -1.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 -1.9302 -1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 -0.6028 -1.6354 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2234 0.1206 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 -0.4829 -0.5058 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 1.4982 -1.0673 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3303 2.1005 -1.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 3.6221 -1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 4.1478 -2.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 3.4690 -1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 1.9518 -1.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6558 -2.6820 -2.2248 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 -2.0471 -2.9122 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5879 -2.7545 -3.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7354 -2.0916 -4.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8138 -0.6969 -4.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8911 -0.0790 -4.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8925 -0.8388 -5.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -2.2297 -5.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7442 -2.8564 -4.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8016 -2.9711 -5.9572 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9492 -0.2244 -5.9947 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5502 -7.6669 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6383 -6.4146 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5892 -3.9604 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 -4.0163 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 -6.4698 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1742 -1.9090 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 1.8424 -2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2238 1.7215 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 3.8815 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 4.0704 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0672 5.2261 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 3.9227 -3.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 3.7260 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 3.8073 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 1.4647 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0412 1.6945 -2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6359 -3.6496 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -3.8287 -3.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 -0.1029 -3.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 0.9991 -4.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 -3.9347 -4.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6469 -3.1726 -6.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8157 -0.0333 -6.9332 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 1 0 0 0 0 7 36 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 48 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 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > ZINC04179528 $$$$ ZINC04229227 -OEChem-08230709443D 50 53 0 0 0 0 0 0 0999 V2000 11.7825 4.4042 -8.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1202 3.4720 -9.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4696 2.2592 -9.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4717 1.9554 -8.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1311 2.9017 -7.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8035 4.1325 -7.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1140 2.6106 -6.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4682 1.3915 -6.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8596 0.4259 -8.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3020 -0.6549 -8.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8261 0.7371 -8.9086 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6169 -0.7204 -7.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4038 1.0622 -6.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7975 -0.0850 -6.0991 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7840 -0.3986 -5.1842 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1552 -1.5884 -5.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4676 -2.3900 -6.1168 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 -1.9187 -4.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 -3.1526 -4.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 -3.4578 -3.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 -2.5394 -2.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 -1.3078 -2.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -0.9985 -3.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0778 -2.8507 -1.5753 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3689 -3.9325 -0.3558 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 -5.0859 -0.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 -3.9879 0.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 -3.2366 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -2.3486 1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 -1.8028 2.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5866 -2.1449 2.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9287 -3.0329 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9459 -3.5785 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 -1.4594 3.2903 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.2984 5.3524 -8.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8966 3.7020 -10.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7370 1.5431 -10.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5467 4.8635 -7.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8473 3.3323 -6.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1264 1.7738 -5.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5348 0.2406 -4.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7108 -3.8655 -5.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 -4.4108 -3.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4474 -0.5959 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2309 -0.0446 -3.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 -2.4342 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 -2.0817 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 -1.1060 3.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9636 -3.3001 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2129 -4.2722 -0.3121 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 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 41 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 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 24 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 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 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 M END > ZINC04229227 $$$$ ZINC04231774 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 -6.8958 12.5317 -5.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8768 11.2713 -4.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4022 11.0739 -3.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9468 12.1369 -2.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9709 13.3962 -3.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4405 13.5947 -4.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6169 11.8852 -0.9491 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.8584 10.4905 -0.8231 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6423 12.8543 -0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4273 12.2598 0.1404 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2392 11.5370 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0198 12.2057 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 11.4935 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8716 10.0968 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0977 9.4285 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2717 10.1464 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6117 9.3304 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 9.9133 0.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 7.9841 0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 7.2560 0.1253 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 5.9574 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2178 5.1937 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 3.7332 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 3.0163 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 1.6547 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 0.9653 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 1.6314 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 3.0356 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 3.7576 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 5.1158 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 5.8465 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 7.2025 0.2011 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4847 12.6861 -6.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4513 10.4408 -5.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3873 10.0891 -2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4004 14.2258 -2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4550 14.5796 -4.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5592 12.9833 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9980 13.2846 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8969 12.0128 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1235 8.3499 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2192 9.6307 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 7.5192 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4199 5.4399 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 3.5391 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 1.1030 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -0.1138 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 1.0835 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 3.2268 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 5.6430 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 7.5597 1.0995 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 38 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 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 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 41 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 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 31 2 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 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 29 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 32 51 1 0 0 0 0 M END > ZINC04231774 $$$$ ZINC04231916 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -6.3231 12.7469 -6.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8962 12.5316 -5.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8764 11.2713 -4.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4022 11.0739 -3.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9468 12.1369 -2.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9709 13.3962 -3.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4413 13.5945 -4.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6169 11.8852 -0.9491 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.8584 10.4905 -0.8231 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6423 12.8543 -0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4273 12.2598 0.1404 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2392 11.5370 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0198 12.2057 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 11.4935 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8716 10.0968 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0977 9.4285 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2717 10.1464 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6117 9.3304 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 9.9133 0.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 7.9841 0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 7.2560 0.1253 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 5.9574 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2178 5.1937 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 3.7332 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 3.0163 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 1.6547 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 0.9654 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 1.6314 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 3.0356 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 3.7576 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 5.1158 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 5.8466 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 7.2025 0.2011 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1038 12.5980 -7.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9355 13.7627 -6.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5153 12.0357 -6.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4506 10.4409 -5.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3870 10.0892 -2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4004 14.2258 -2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4564 14.5792 -4.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5592 12.9833 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9980 13.2846 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8969 12.0128 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1235 8.3499 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2192 9.6307 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 7.5192 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4199 5.4399 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 3.5391 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 1.1030 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -0.1138 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 1.0835 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 3.2268 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 5.6430 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 7.5597 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 40 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 41 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 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 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 44 1 0 0 0 0 17 45 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 46 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 32 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 33 54 1 0 0 0 0 M END > ZINC04231916 $$$$ ZINC04247431 -OEChem-08230709443D 45 47 0 0 0 0 0 0 0999 V2000 1.1682 -6.3004 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -6.9997 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 -6.3252 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 -4.9468 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 -4.2355 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -4.9249 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 -2.7615 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -2.1646 -1.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -2.0785 -0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 -0.6850 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -0.0079 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 1.3685 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 2.0859 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 1.4025 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3944 0.0261 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 3.5611 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1116 4.1544 0.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 4.2513 -0.1495 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 5.6522 -0.1367 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 6.3172 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 7.7900 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5509 8.5084 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5289 9.8858 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 10.5646 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 9.8606 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 8.4768 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0045 7.7864 0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 11.9229 -0.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 -4.1011 -1.6548 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 -6.8340 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -8.0773 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 -6.8770 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 -4.3816 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 -2.5568 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 -0.5628 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 1.8935 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 1.9538 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3234 -0.5025 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1376 3.7782 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 5.7904 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4824 7.9842 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4444 10.4400 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 10.3928 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8076 7.5802 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1734 12.3217 -1.1323 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 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 33 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 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 18 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 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 28 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 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > ZINC04247431 $$$$ ZINC04257453 -OEChem-08230709443D 60 64 0 0 0 0 0 0 0999 V2000 -8.2542 -8.0904 3.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7209 -7.1459 4.5026 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4610 -6.0307 4.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6792 -5.8531 4.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4408 -4.7297 4.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9955 -3.7590 5.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7629 -3.9323 5.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0015 -5.0790 5.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5903 -2.7573 6.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6670 -1.9764 6.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5181 -2.5576 5.6447 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3628 -2.1807 5.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4223 -2.4755 7.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3011 -1.8105 6.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1656 -1.5365 7.7191 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0303 -0.9361 7.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9213 -0.6623 8.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9242 -0.9846 9.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8289 -0.6982 10.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -0.0905 9.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6737 0.2364 8.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -0.0433 7.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 0.2527 6.1784 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 -0.0193 5.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9483 -0.6001 5.9390 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 0.3309 4.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 0.0525 3.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9099 0.3795 1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7959 0.9884 1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6899 1.2645 2.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 0.9391 3.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 1.8747 1.5452 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4681 0.9962 0.5932 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 1.9154 0.2149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 0.3948 -0.3871 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 -0.2723 1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2180 -8.4504 3.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3847 -7.6108 2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5667 -8.9303 3.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0299 -6.6038 3.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3842 -4.6024 3.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0566 -5.2178 6.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8360 -1.0293 7.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0592 -3.4109 8.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7393 -1.8099 8.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6641 -0.8750 6.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9841 -2.4761 6.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2124 -1.7775 8.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 -1.4563 9.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 -0.9466 11.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1463 0.1257 10.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2022 0.7083 7.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8090 -0.4188 3.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 0.1630 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7834 1.2465 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8501 1.1565 4.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 2.8129 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 0.2077 2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 -0.9162 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 -0.8708 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 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 42 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 43 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 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 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 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 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > ZINC04257453 $$$$ ZINC04443665 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 12.5221 -2.1631 4.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0806 -2.5559 3.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3917 -3.0434 3.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1280 -3.1337 4.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5513 -2.7282 5.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2516 -2.2481 5.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2611 -2.8076 6.8219 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3996 -3.6101 4.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9920 -3.4643 2.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2348 -3.9223 1.0447 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9127 -4.1835 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9247 -3.5542 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5942 -3.8219 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2374 -4.7115 1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2108 -5.3347 2.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5453 -5.0804 2.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7816 -4.9985 2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3303 -6.1792 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8745 -6.4661 1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 -5.8386 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 -6.0965 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 -6.9934 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -7.6191 2.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5177 -7.3554 2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 -7.2536 2.1566 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 -8.4819 2.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 -8.7615 2.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -10.0788 2.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 -10.3364 3.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 -9.2964 3.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 -7.9874 2.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -7.7104 2.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 -6.4282 2.4694 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1149 -6.9729 2.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5098 -1.7872 4.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5064 -2.4879 2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8052 -1.9382 6.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1649 -3.6510 7.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0714 -2.9319 4.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0601 -3.3940 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2018 -2.8598 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8291 -3.3362 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9251 -6.0248 3.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3042 -5.5706 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1873 -4.1192 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6446 -5.2442 3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9247 -7.0585 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4673 -5.9335 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1865 -5.1456 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8077 -5.6063 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9098 -8.3103 3.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2828 -7.8414 3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 -9.2941 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 -10.8933 2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 -11.3542 3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6685 -9.5080 3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 -6.1315 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -6.7539 2.1013 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 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 40 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 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 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 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 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 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 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 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > ZINC04443665 $$$$ ZINC04464815 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 2.6925 -0.3803 9.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 -0.8618 8.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 -2.0485 8.3871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5977 0.0261 8.1011 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 -0.4247 7.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 -1.6074 7.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 -2.0562 7.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 -1.3328 6.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 -0.1451 5.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 0.3051 6.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 0.6324 4.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 1.7676 4.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 0.1767 4.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 0.8303 2.9483 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8152 1.1816 2.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2478 1.8614 1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 1.9235 0.7195 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 1.1188 1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4289 0.8611 1.7841 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 1.1398 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 2.1287 0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 1.6795 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6611 2.5864 1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 3.9426 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 4.3919 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 3.4850 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7232 0.9148 3.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0677 0.6044 3.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9324 0.3444 4.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4929 0.3953 5.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1718 0.7052 6.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2884 0.9640 5.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4409 0.1172 7.0903 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.0292 0.1646 8.3404 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6960 -0.1774 6.8210 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3609 0.1621 10.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2966 -1.2356 9.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 0.2809 8.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 0.9776 8.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -2.1776 8.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 -2.9759 7.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 -1.6869 5.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 1.2219 6.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 2.0580 4.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 2.3968 3.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5246 -0.5926 4.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2285 2.2244 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 1.5570 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3128 0.2149 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 0.6200 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 2.2353 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 4.6511 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 5.4515 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 3.8361 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4129 0.5687 2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9630 0.1025 4.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8407 0.7423 7.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2608 1.2057 5.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 43 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 47 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 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 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 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M CHG 2 33 1 35 -1 M END > ZINC04464815 $$$$ ZINC04464851 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -5.3605 2.8448 1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5973 3.1965 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5559 3.1614 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0081 4.5774 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8379 5.6668 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3123 6.9365 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 7.1355 0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 6.0311 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 4.7549 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 6.5561 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3884 5.8757 0.4441 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 4.4751 0.4336 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4996 3.7752 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5596 4.3591 0.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 2.2983 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 1.6242 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2236 0.2453 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -0.4702 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6085 0.1912 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6481 1.5702 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1003 -0.7297 -0.0376 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1533 0.1137 0.4083 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 -2.0095 0.5301 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 -0.9687 -1.6587 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4734 0.1280 -2.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 1.2761 -2.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2571 2.3563 -2.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7384 2.3003 -4.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 1.1611 -4.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 0.0744 -3.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 -1.3552 -4.3502 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 8.0135 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 8.8224 0.8387 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1653 8.2883 0.9535 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1608 3.5681 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7866 1.8460 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 2.8699 2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7969 2.4732 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0122 3.4119 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9820 2.1626 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3563 3.8847 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9060 5.5209 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9698 7.7785 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 3.9061 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4904 4.0091 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 2.1814 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 -0.2773 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 -1.5499 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 2.0853 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 -1.8700 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 1.3228 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 3.2479 -2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8416 3.1484 -4.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 1.1206 -5.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 9.1785 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 34 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 44 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 45 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 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC04464851 $$$$ ZINC04464894 -OEChem-08230709443D 58 60 0 0 0 0 0 0 0999 V2000 -7.5231 -5.6115 -9.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2488 -4.4293 -8.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3908 -4.9486 -7.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8165 -3.5212 -9.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2797 -3.6480 -7.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1598 -3.0786 -8.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2698 -2.3619 -7.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5006 -2.2137 -6.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6221 -2.7909 -5.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5122 -3.5015 -6.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6267 -1.5091 -5.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9279 -1.3977 -4.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8557 -0.5882 -3.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9870 0.7858 -3.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 1.5327 -2.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 0.8993 -2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7565 -0.4866 -2.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 -1.2223 -2.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8344 1.6932 -1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 2.8872 -1.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 1.0938 -1.1684 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 1.8243 -0.4456 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 1.2222 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 -0.2495 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 -1.0023 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 -2.3790 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 -3.0245 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 -2.2861 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5868 -0.8997 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7364 -0.1750 0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8402 -2.9233 0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 -4.3828 0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1187 -6.2585 -8.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2241 -6.1767 -10.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7095 -5.2416 -10.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9078 -4.1064 -7.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0918 -5.5137 -8.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9864 -5.5956 -7.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0029 -3.1512 -10.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5175 -4.0863 -10.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3335 -2.6790 -9.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9804 -3.1944 -9.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3954 -1.9169 -8.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8015 -2.6809 -4.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3881 -3.9466 -6.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9699 -2.3926 -3.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8913 -0.9034 -4.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8569 1.2745 -3.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 2.6050 -2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8873 -0.9822 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 -2.2951 -3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 0.1576 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 1.8003 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 -0.5048 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 -2.9583 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1148 -0.0247 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1922 -3.1015 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -4.7702 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 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 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 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 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 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 50 1 0 0 0 0 18 51 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 52 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > ZINC04464894 $$$$ ZINC04465256 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -1.1512 2.3679 11.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2908 2.7107 12.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 1.4769 11.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 0.6879 13.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 -0.4519 12.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 -0.8147 11.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 -0.0310 10.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 1.1251 10.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 1.6903 9.5034 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 2.4997 9.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 0.9487 8.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 -0.1180 9.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7622 -1.1588 8.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 -0.9348 7.5248 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 0.3576 6.9842 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9471 0.5779 5.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5238 -0.3254 5.2069 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8689 1.9174 5.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 2.9840 5.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 4.2314 5.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7266 4.4282 4.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2797 3.3744 3.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 2.1215 3.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8943 3.6343 1.6666 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8610 2.6199 1.4304 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2014 5.0180 1.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 3.3485 0.6203 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4661 4.0959 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 5.4314 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 6.1675 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 5.5766 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 4.2488 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 3.5046 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 1.8356 -0.0356 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5299 1.5967 12.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7712 3.2603 11.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1796 2.0026 10.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 3.0760 13.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 3.4819 11.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 0.9628 14.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 -1.0577 13.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -1.7025 11.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 1.1735 7.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8863 -2.1087 9.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 1.0937 7.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 2.8328 6.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 5.0574 5.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 5.4080 3.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7920 1.3006 3.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7268 2.6623 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4700 5.8940 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 7.2062 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 6.1548 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 3.7915 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 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 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 42 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 43 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 M END > ZINC04465256 $$$$ ZINC04465446 -OEChem-08230709443D 48 51 0 0 0 0 0 0 0999 V2000 -6.3006 0.6876 2.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5124 1.2817 3.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3357 1.7634 2.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9516 1.6596 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7268 1.0530 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9030 0.5701 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3108 0.9317 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0058 0.7092 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3946 0.3541 -2.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0679 0.2159 -3.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0818 0.1977 -2.4725 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 0.3537 -1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 0.2323 -1.1658 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 -0.1151 -2.1641 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 -0.1415 -2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 0.0824 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 0.0282 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 0.2387 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7757 0.5041 1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 0.5548 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 0.3512 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7621 0.4059 -1.7342 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.7679 -0.0969 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -0.1339 -3.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 0.8204 -4.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0547 0.4920 -5.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1763 -0.7883 -6.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9313 -1.7408 -5.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 -1.4150 -4.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 -1.1098 -7.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7573 2.1370 -0.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6645 0.3152 3.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8155 1.3693 4.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2784 2.2253 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9574 0.1066 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0422 1.0194 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6293 -0.3278 -2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 -0.1785 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8161 0.1968 2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2235 0.6681 2.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6182 0.7579 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 1.2692 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 1.8184 -3.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 1.2329 -6.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 -2.7374 -5.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 -2.1567 -3.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0918 -0.9516 -8.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3930 1.4906 -0.4450 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 32 1 0 0 0 0 2 3 2 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 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 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 23 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 24 1 0 0 0 0 12 13 2 0 0 0 0 12 23 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 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 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 22 42 1 0 0 0 0 24 29 2 0 0 0 0 24 25 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 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > ZINC04465446 $$$$ ZINC04465688 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 -10.4022 4.0436 2.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0577 3.6224 2.9838 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8377 2.2839 3.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8916 1.3955 2.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6671 0.0342 3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3900 -0.4438 3.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3332 0.4364 3.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5513 1.8025 3.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4806 2.6969 3.4462 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2463 2.3369 3.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0759 1.2706 2.4896 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 3.2591 3.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 2.6590 2.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 3.3644 2.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 4.6094 3.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 5.3260 3.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6204 4.8092 3.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6516 3.5718 2.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5285 2.8382 2.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 1.5151 1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 0.9205 1.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 0.9649 1.4012 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6915 -0.2410 0.6884 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 -0.7150 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 0.1099 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9435 1.5039 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 2.2720 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 1.6695 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 0.2884 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 -0.4989 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3927 -1.8533 0.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6610 -0.2964 0.5371 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9904 -1.0768 2.8734 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.4380 5.1317 2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7533 3.6219 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0408 3.6985 3.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8893 1.7659 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2188 -1.5072 3.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3376 0.0607 3.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6280 3.5748 3.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 3.4360 4.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2552 4.2069 2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6751 5.0187 3.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5896 6.2950 4.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 5.3769 3.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5863 3.1713 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 1.4060 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -1.7137 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 1.9792 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 3.3489 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2209 2.2787 0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 -2.2668 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9596 -0.4416 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 37 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 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 40 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 41 1 0 0 0 0 12 42 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 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 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 47 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 48 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 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC04465688 $$$$ ZINC04465813 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 12.5221 -2.1631 4.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0806 -2.5559 3.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3917 -3.0434 3.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1280 -3.1337 4.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5513 -2.7282 5.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2516 -2.2481 5.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2611 -2.8076 6.8219 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3996 -3.6101 4.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9920 -3.4643 2.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2348 -3.9223 1.0447 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9127 -4.1835 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9247 -3.5542 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5942 -3.8219 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2374 -4.7115 1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2108 -5.3347 2.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5453 -5.0804 2.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7816 -4.9985 2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3303 -6.1792 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8745 -6.4661 1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 -5.8386 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 -6.0965 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 -6.9934 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -7.6191 2.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5177 -7.3554 2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 -7.2536 2.1566 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 -8.4819 2.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 -8.7615 2.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -10.0788 2.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 -10.3364 3.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 -9.2964 3.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 -7.9874 2.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -7.7104 2.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 -6.4282 2.4694 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1149 -6.9729 2.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5098 -1.7872 4.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5064 -2.4879 2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8052 -1.9382 6.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1649 -3.6510 7.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0714 -2.9319 4.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0601 -3.3940 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2018 -2.8598 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8291 -3.3362 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9251 -6.0248 3.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3042 -5.5706 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1873 -4.1192 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6446 -5.2442 3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9247 -7.0585 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4673 -5.9335 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1865 -5.1456 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8077 -5.6063 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9098 -8.3103 3.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2828 -7.8414 3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 -9.2941 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 -10.8933 2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 -11.3542 3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6685 -9.5080 3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 -6.1315 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -6.7539 2.1013 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 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 40 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 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 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 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 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 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 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 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > ZINC04465813 $$$$ ZINC04466188 -OEChem-08230709443D 61 64 0 1 0 0 0 0 0999 V2000 1.3773 18.6860 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 17.9304 2.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4982 16.6106 2.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 16.0467 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 16.8040 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 18.1222 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 14.6081 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 13.7533 0.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8319 12.4286 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8824 11.9984 1.0757 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 11.5795 0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 10.1380 0.1427 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7459 9.8674 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 9.7713 -1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 10.4221 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4985 11.6822 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7413 12.2833 -1.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8092 11.6168 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 10.3502 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 9.7557 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0340 12.2039 -0.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 9.3904 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 10.0018 0.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 8.0427 0.1431 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 7.3477 0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3707 6.0517 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 5.3258 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 4.2616 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 3.8987 -1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 2.9045 -2.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 2.2359 -2.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 2.5634 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5335 3.5875 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 3.9530 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 4.9453 1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 5.6376 1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 6.6214 2.4424 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 19.7170 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 18.3709 2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2753 16.0203 3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0242 16.3647 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 18.7127 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 14.3374 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 14.4800 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 11.9229 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 8.6889 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 10.1216 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6679 12.1988 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8824 13.2694 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4545 9.8294 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2344 8.7699 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5909 12.0143 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 7.5539 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 5.5082 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 4.4068 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 2.6286 -3.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 1.4487 -2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 2.0392 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 3.4397 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4826 5.2043 2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 6.3036 3.2191 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 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 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 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 7 44 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 45 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 37 61 1 0 0 0 0 M END > ZINC04466188 $$$$ ZINC04467851 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 2.5309 3.9608 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 5.4567 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 6.3785 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 7.7154 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 8.9817 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 10.0831 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 9.8646 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 8.5775 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5105 7.5247 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 6.1603 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 5.5652 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 5.3002 0.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 5.2920 -1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 5.6947 -2.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 5.4359 -3.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8654 4.7786 -3.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 4.3816 -2.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 4.6294 -1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8144 3.6844 -2.8982 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.3576 3.4425 -4.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4306 3.3059 -1.7975 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8506 6.0848 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 6.4803 0.9254 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 7.1789 1.8869 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9223 7.6837 2.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1127 7.4817 2.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 8.4999 3.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 8.9297 4.8685 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1074 9.7040 5.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7935 10.0723 6.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 10.8340 7.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5119 11.2388 8.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8216 10.8784 7.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1223 10.1125 6.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 3.7003 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3908 3.6139 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 3.4861 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4602 9.1234 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 11.0834 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 10.6977 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 8.4129 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8794 6.2076 -2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 5.7465 -4.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 4.5785 -4.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4447 4.3151 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 5.5349 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 7.3411 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 9.3757 3.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6177 7.8947 4.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3265 8.6766 4.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 9.7602 5.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 11.1172 7.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2795 11.8382 9.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6101 11.1960 8.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1455 9.8316 6.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 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 18 2 0 0 0 0 13 14 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 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 21 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 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04467851 $$$$ ZINC04468356 -OEChem-08230709443D 62 65 0 1 0 0 0 0 0999 V2000 -7.7600 9.9687 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2493 8.6085 -0.2372 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4525 7.9591 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5110 8.7932 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4522 8.8925 1.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7046 8.8481 -0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8776 9.0198 0.6892 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0345 8.9653 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1353 8.4743 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1748 7.5932 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2731 7.1360 -3.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3252 7.5482 -3.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2838 8.4227 -3.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1988 8.8847 -2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1396 9.7364 -1.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4152 7.0925 -5.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9753 7.8557 0.8051 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7020 7.6203 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7579 7.9366 -1.6628 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6519 7.6256 -2.2389 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 7.0970 -1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4723 7.0699 -0.1681 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9475 6.5590 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 7.6714 1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6038 7.9667 3.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 6.6013 -1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 7.6938 -1.4598 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1198 7.4742 -1.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 6.2327 -2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 6.0018 -2.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 6.9945 -2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1856 8.2758 -1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 8.5221 -1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3876 9.8028 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 10.7900 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 10.5488 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 9.3196 -1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8474 9.8351 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5272 10.4220 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5568 10.6181 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7516 8.7687 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9228 9.2799 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3558 7.2711 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5303 6.4547 -3.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0995 8.7396 -4.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8982 10.6702 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9242 6.2754 -5.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 6.1797 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2399 5.7538 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 8.2251 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 8.7639 3.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3965 7.4131 3.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3771 6.2488 -2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1976 5.7823 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 8.5700 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3724 5.4294 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0237 5.0202 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6556 6.7973 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 10.0040 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 11.7744 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 11.3490 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 9.1473 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 17 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 41 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 42 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 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 37 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC04468356 $$$$ ZINC04468643 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 5.2303 6.7983 -7.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9598 6.1575 -8.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0897 5.0842 -8.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4931 4.6476 -7.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 5.2924 -5.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 6.3656 -5.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1063 4.8211 -4.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 5.5296 -4.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 5.0775 -4.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 3.9228 -5.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 3.7672 -5.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 4.7614 -5.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 5.9119 -4.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 6.0850 -4.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 7.0833 -3.8548 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 6.7597 -3.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 7.7610 -3.2189 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 9.1893 -2.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 10.2078 -2.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1478 9.9895 -2.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 11.3612 -1.5496 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 12.3081 -0.9894 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 13.3661 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 13.4725 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 12.3201 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 12.4240 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3203 13.6721 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 14.8221 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7873 14.7309 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5211 15.8561 -0.3141 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 13.7661 0.5686 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 3.2949 -7.1186 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9104 7.6370 -7.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4290 6.4956 -9.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 4.5836 -9.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 6.8663 -4.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 5.0248 -3.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 3.7494 -4.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 3.1471 -5.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5952 2.8674 -6.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 4.6300 -5.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 6.6802 -4.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 9.6344 -3.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 8.8676 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 11.5358 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 14.1682 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 11.3487 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 11.5327 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 15.7894 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5132 16.1744 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8822 13.8483 1.5048 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 36 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 16 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 39 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 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 45 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 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC04468643 $$$$ ZINC04469792 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 9.1907 13.3522 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 14.7837 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7292 15.2501 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5555 16.5714 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6452 17.4167 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9085 16.9490 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0858 15.6326 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6739 15.0497 1.0317 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6275 14.3923 0.4896 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 14.8985 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2419 16.0913 0.8464 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2164 14.0052 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9329 14.5281 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8399 13.6911 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 12.3280 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 11.8032 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 12.6341 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 11.5066 0.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1803 10.1168 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 9.3671 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 9.9644 0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 8.0331 0.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3538 7.3361 0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 6.0390 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0939 5.2936 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 4.3750 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 4.1745 -2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 3.3131 -3.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0637 2.6201 -2.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 2.7913 -1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 3.6760 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 3.8782 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 4.7362 1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 5.4470 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 6.2937 2.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3808 12.7321 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0391 13.2882 1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2913 13.0007 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5691 16.9377 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5102 18.4443 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7589 17.6118 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7537 13.4331 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 15.5872 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8477 14.0945 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 10.7429 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3752 12.2262 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 9.7310 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 9.9846 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 7.5555 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 5.5088 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 4.7027 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 3.1628 -3.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 1.9399 -3.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 2.2504 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 3.3454 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 4.8709 2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 5.8638 2.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 42 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 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 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 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 35 57 1 0 0 0 0 M END > ZINC04469792 $$$$ ZINC04470248 -OEChem-08230709443D 60 62 0 0 0 0 0 0 0999 V2000 2.9914 4.9353 5.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 3.6051 4.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 2.6986 6.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 2.9241 3.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0408 3.8587 4.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 4.9917 4.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 2.8264 3.6903 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9624 3.0509 3.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 4.2152 2.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 4.4374 1.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4967 3.4968 2.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2294 2.3309 2.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9693 2.1126 3.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8458 3.7339 1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7515 2.9648 1.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0745 4.8027 0.8074 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3267 4.9716 0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5131 5.9373 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3657 6.7265 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0853 6.1685 -1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0167 6.9106 -1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2055 8.2110 -2.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4665 8.7765 -2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5521 8.0433 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7919 8.5978 -1.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2247 9.1022 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4803 9.1338 0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6042 9.6167 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4941 9.4894 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7829 9.9666 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1907 10.5814 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3123 10.7160 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0226 10.2378 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5731 11.0969 0.0725 N 0 3 0 0 0 0 0 0 0 0 0 0 -12.9075 11.7211 1.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3763 10.8969 -0.8211 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3283 5.4205 5.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 4.7519 5.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 5.5811 4.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 1.7510 5.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 2.5152 6.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 3.1838 6.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4416 3.5699 2.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2769 2.7407 4.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 1.9765 3.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 1.9278 3.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4439 4.9436 2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 5.3394 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 1.6018 3.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7621 1.2120 3.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3721 5.4551 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5092 6.1623 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 5.1559 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0276 6.4771 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 8.7868 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6059 9.7914 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1756 9.0141 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4738 9.8642 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6372 11.1968 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3381 10.3432 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 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 46 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 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 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 49 1 0 0 0 0 13 50 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 51 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 52 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 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC04470248 $$$$ ZINC04470489 -OEChem-08230709443D 51 53 0 0 0 0 0 0 0999 V2000 -2.9909 -4.1324 4.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 -3.2054 4.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 -3.5785 3.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3836 -2.7347 2.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -1.5019 3.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -1.1340 4.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 -1.9849 4.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -0.5927 2.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 -0.9179 1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 0.5968 3.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 1.4008 2.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 0.8166 2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 1.6076 1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 2.9994 1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 3.5831 2.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 2.7861 2.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2943 3.8505 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2263 5.0599 1.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3593 3.2880 0.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3358 4.0976 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3010 3.5575 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2641 2.1185 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0401 1.4483 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0098 0.1016 -1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1885 -0.5924 -1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4089 0.0598 -1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4544 1.4178 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6495 2.0614 -1.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5620 -0.6278 -1.7468 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4405 -2.0193 -2.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3519 -0.8016 -1.4939 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 -4.7930 5.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7512 -3.5465 5.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 -4.7282 4.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 -4.5326 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 -3.0271 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5623 -0.1835 4.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2257 -1.6996 5.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 0.8952 3.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 -0.2588 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2287 1.1535 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9545 4.6581 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 3.2364 3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4498 2.3225 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1311 4.1626 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 1.9846 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1562 -1.6467 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0837 1.9922 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9470 -2.5288 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8498 -2.1441 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4320 -2.4465 -2.1987 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 37 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 11 1 0 0 0 0 10 39 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 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 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 42 1 0 0 0 0 16 43 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 44 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 45 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 46 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC04470489 $$$$ ZINC04478008 -OEChem-08230709443D 51 54 0 1 0 0 0 0 0999 V2000 5.7427 3.2450 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 3.9757 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8378 5.3525 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7285 6.0031 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 5.2658 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 3.8896 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 7.3970 -0.2199 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 8.0975 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5123 9.4092 -0.1718 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 10.0834 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2738 9.4462 -0.7098 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 8.1346 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 7.4594 -0.7593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 7.4724 -1.3164 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 8.1572 -1.3676 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1582 7.5140 -1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 8.2508 -1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 9.6306 -1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 10.3160 -1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 9.6418 -2.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7730 8.2700 -2.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5862 7.5723 -2.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9073 7.6125 -2.6861 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3467 11.4448 -0.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 12.1878 -0.2858 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5321 11.7550 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 13.6493 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9701 14.3271 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 13.9934 1.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4915 12.9562 1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 12.1019 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7483 2.1684 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7041 3.4692 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6966 5.9226 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7660 5.7684 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7798 3.3160 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5444 7.8720 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 6.5332 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1408 6.4393 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 10.1600 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6861 11.3824 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7301 10.1840 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5601 6.5059 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0453 7.5578 -3.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1524 11.9098 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 13.6955 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 14.1592 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7312 15.0864 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 14.4813 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 12.8916 2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 11.3416 1.0758 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 32 1 0 0 0 0 2 3 2 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 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 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 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 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 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 23 1 0 0 0 0 22 43 1 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 25 31 1 0 0 0 0 25 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 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC04478008 $$$$ ZINC04492544 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 4.9172 -4.0659 -8.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 -3.4043 -8.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9244 -4.0322 -9.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0685 -3.4255 -10.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4562 -2.1886 -9.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6988 -1.5535 -8.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5514 -2.1625 -8.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7842 -1.5239 -7.3967 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3690 -0.5948 -6.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 0.0950 -5.7015 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1767 0.9881 -4.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4818 1.1928 -4.9443 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2390 0.5032 -5.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6811 -0.3919 -6.6025 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6015 0.7179 -5.8369 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3232 1.7711 -3.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7547 3.2937 -4.7359 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8089 3.9913 -3.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 5.1724 -3.4683 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 5.7993 -4.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 5.3402 -2.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 4.2695 -1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 3.4627 -2.2336 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 4.0197 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 3.2582 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1332 1.8759 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 1.1774 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 1.8613 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 3.2436 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0766 3.9421 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 6.5036 -1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 -3.7654 -8.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 -5.1487 -8.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7536 -3.7620 -7.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6242 -4.9979 -10.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6606 -3.9183 -11.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3502 -1.7172 -10.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.5860 -8.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 -1.7335 -7.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0080 1.3717 -5.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1526 0.2149 -6.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9096 2.0209 -3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 1.1709 -3.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 4.9727 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 3.4367 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 1.3416 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 0.0975 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 1.3156 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2081 3.7779 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0832 5.0221 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 7.2746 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 6.9123 -2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9445 6.1652 -1.0797 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 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 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 22 24 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 30 2 0 0 0 0 25 26 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 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > ZINC04492544 $$$$ ZINC04520837 -OEChem-08230709443D 52 54 0 0 0 0 0 0 0999 V2000 0.0573 -0.3786 -3.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 -1.4699 -3.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 -1.3967 -4.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0309 -2.4005 -4.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9901 -3.4779 -4.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 -3.5547 -3.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0512 -2.5481 -3.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 -2.6228 -2.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -2.2975 -0.4961 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 -3.0039 -0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 -2.4872 0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7998 -0.5821 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 0.3474 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0877 1.6926 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 2.1116 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 1.1754 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -0.1683 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 3.4730 -0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 4.2920 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 3.8322 1.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 5.7427 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4274 6.5790 1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 8.0326 1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 8.6289 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9709 9.9957 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 10.7800 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 10.2008 2.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5224 8.8335 2.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 8.1083 3.9633 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2564 6.2840 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 6.7134 -0.8511 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 -4.7289 -2.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 0.4351 -3.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 -0.0043 -4.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8488 -0.7773 -3.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 -0.5567 -5.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 -2.3431 -5.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 -4.2603 -4.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 -2.8653 -2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 0.0210 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 2.4184 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 1.4978 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -0.8968 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 3.8278 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 6.1648 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 8.0191 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 10.4568 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 11.8504 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 10.8200 3.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 -5.5695 -2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 -5.0127 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 -4.4539 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 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 11 2 0 0 0 0 9 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 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 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 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 45 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 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 30 31 3 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > ZINC04520837 $$$$ ZINC04522037 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 11.2940 7.8559 -5.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3590 8.2378 -4.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5828 9.7045 -3.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9281 8.0416 -4.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4306 8.7447 -5.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1252 8.5797 -5.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2844 7.6947 -5.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7977 6.9891 -4.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1163 7.1618 -3.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6796 6.1498 -3.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6799 5.3159 -2.6512 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 4.6607 -2.3546 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 3.8047 -1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6187 3.6501 -0.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 3.0560 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 2.1672 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 1.4720 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0895 1.6496 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 2.5297 -1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2236 3.2323 -1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 0.9425 -0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 1.3775 1.2995 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 0.5150 1.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 1.4798 2.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 3.0018 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 4.1028 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 5.3771 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 5.5508 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 4.4489 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8197 3.1749 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 7.2940 0.2087 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5630 6.4701 -4.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9835 7.3491 -5.4475 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 5.9441 -4.5175 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0845 8.4868 -6.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3290 7.9978 -4.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1346 6.8109 -5.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5686 7.6068 -3.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6177 9.8464 -3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3732 10.3354 -4.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9167 9.9766 -2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0739 9.4300 -6.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7511 9.1339 -6.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 6.6149 -2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 4.7840 -2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 2.0290 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 0.7856 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 2.6617 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 3.9180 -2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 0.1968 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 3.9671 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7021 6.2371 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2722 4.5841 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 2.3146 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 6.2758 -5.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 33 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 44 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 45 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 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 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 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC04522037 $$$$ ZINC04522047 -OEChem-08230709443D 59 61 0 1 0 0 0 0 0999 V2000 2.8915 5.0268 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 3.5267 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4016 3.0544 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 3.8131 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 3.3235 2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3655 1.5544 0.4327 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8949 1.0092 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 1.0768 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -0.4492 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -0.8894 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 -0.1319 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 1.2839 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 -2.1806 -1.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 -2.5981 -2.4212 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 -3.8143 -2.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 -4.5493 -2.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 -4.2539 -4.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 -3.4079 -4.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 -3.8233 -5.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 -5.0797 -6.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -5.9224 -5.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8765 -5.5152 -4.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3829 -5.4941 -7.3555 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7244 -5.5213 -8.8747 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -5.9182 -9.7602 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 -6.2307 -8.7729 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3126 -3.8602 -9.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0366 -2.9514 -9.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5072 -1.6921 -10.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 -1.4034 -9.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8301 -2.9400 -8.9163 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 5.5673 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 5.2184 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 5.3632 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 2.9862 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 3.3350 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3681 3.4766 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 4.8818 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 3.6214 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2406 2.7829 2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 4.3921 2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 2.9870 2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 1.5107 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 1.3784 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2243 -0.8831 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 -0.7911 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 -0.5489 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 1.4471 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 1.9658 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 -2.7932 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 -2.0118 -2.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 -2.4310 -4.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5869 -3.1722 -6.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 -6.8968 -6.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 -6.1694 -4.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3039 -5.7672 -7.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -3.2074 -10.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0631 -0.9496 -10.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 -0.4837 -9.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 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 4 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 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 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 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 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 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 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 31 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 M END > ZINC04522047 $$$$ ZINC04522070 -OEChem-08230709443D 56 58 0 0 0 0 0 0 0999 V2000 6.2770 12.5304 -1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8888 12.3371 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 11.7068 -0.4224 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3621 12.5367 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 12.8518 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4602 10.3168 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6080 9.5306 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5086 8.1574 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 7.5497 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 8.3430 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 9.7216 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 7.7595 -0.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1420 6.0815 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 5.5192 -0.2342 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 4.1224 -0.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6558 3.5388 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 4.2249 -0.0967 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5457 2.0685 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2882 1.4615 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 0.0893 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 -0.6944 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 -0.0932 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 1.2785 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 -2.0810 -0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7376 -2.9024 -1.3672 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 -4.2844 -1.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 -2.2612 -1.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 -2.6444 -2.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 -3.4211 -2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8516 -3.0162 -3.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 -1.8543 -4.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 -1.2960 -3.7726 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2593 12.9993 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3074 11.5615 -2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5409 13.1679 -2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8584 13.3060 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6248 11.6995 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 13.4664 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 12.0000 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 11.9221 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 13.3885 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 13.4693 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5796 9.9989 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 7.5503 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 10.3354 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 7.6059 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0332 5.4724 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 3.5753 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6043 2.0689 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 -0.3801 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 -0.7040 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 1.7443 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4534 -2.5669 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -4.3429 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7034 -3.6168 -4.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1207 -1.3890 -5.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 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 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 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 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 48 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 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 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 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 32 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 M END > ZINC04522070 $$$$ ZINC04522102 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 -5.8062 14.0767 -8.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4307 14.0545 -6.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3776 12.7262 -6.3287 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8948 12.5320 -5.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8763 11.2675 -4.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4023 11.0728 -3.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9468 12.1369 -2.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9715 13.3970 -3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4417 13.5980 -4.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6169 11.8852 -0.9491 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.8584 10.4905 -0.8231 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6423 12.8543 -0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4273 12.2598 0.1404 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2392 11.5370 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0199 12.2057 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 11.4935 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8716 10.0968 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0977 9.4285 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2717 10.1464 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6117 9.3304 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 9.9134 0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 7.9841 0.1177 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 7.2560 0.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 5.9575 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2178 5.1937 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 3.7333 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 3.0163 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 1.6548 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 0.9654 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 1.6315 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 3.0357 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 3.7577 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 5.1158 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 5.8466 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 7.2025 0.2012 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8466 15.0898 -8.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7676 13.7514 -8.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3593 13.4047 -8.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4692 14.3797 -6.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8775 14.7265 -6.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4515 10.4360 -5.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3879 10.0887 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4017 14.2256 -2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4572 14.5834 -4.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5592 12.9833 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9980 13.2846 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8969 12.0128 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1235 8.3499 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2192 9.6307 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 7.5193 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4199 5.4399 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 3.5392 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3285 1.1030 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 -0.1137 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 1.0836 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 3.2268 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 5.6431 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0398 7.5598 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 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 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 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 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 45 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 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 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 48 1 0 0 0 0 19 49 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 50 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 35 58 1 0 0 0 0 M END > ZINC04522102 $$$$ ZINC04522155 -OEChem-08230709443D 59 61 0 1 0 0 0 0 0999 V2000 7.9462 1.7135 3.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7308 3.0206 2.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3915 2.7075 0.8885 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5340 2.0356 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5930 2.0387 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 3.9866 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0296 4.9543 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7241 6.1305 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4483 6.3402 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4753 5.3746 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7791 4.1917 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7955 3.2113 -0.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 3.5552 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 4.7242 -0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 2.4872 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 3.1076 -0.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 2.2854 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 1.0830 -0.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 2.8457 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 4.2276 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 4.7438 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8765 3.8961 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 2.5259 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 1.9960 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5065 4.5644 -0.1968 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 5.8885 -0.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3354 3.5855 -0.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0110 4.6968 1.3749 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3652 5.5795 2.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5177 5.0904 3.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 5.9662 4.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0864 7.3280 3.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9335 7.8178 2.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5733 6.9480 2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0365 1.1144 3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7675 1.1582 2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1879 1.9366 4.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6405 3.6197 2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9095 3.5759 2.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3512 1.8156 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4505 2.7106 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8332 1.1135 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0267 4.7936 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4833 6.8872 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 7.2601 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 5.5389 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0514 2.2841 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 1.9114 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5346 1.8246 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 4.8906 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 5.8123 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5524 1.8699 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 0.9264 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7550 4.1614 1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3571 4.0267 3.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 5.5869 4.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 8.0104 4.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0946 8.8819 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2350 7.3312 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 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 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 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 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 47 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 48 1 0 0 0 0 15 49 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 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 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 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > ZINC04522155 $$$$ ZINC04529257 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 8.4246 -0.7833 -8.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9330 0.5990 -7.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4769 1.3876 -6.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 2.6367 -7.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2625 3.8080 -6.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1399 4.8203 -6.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0159 4.6781 -7.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0214 3.5261 -8.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1423 2.4916 -8.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9170 1.2501 -8.6757 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3934 0.8899 -9.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4165 1.0555 -6.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 -0.0915 -6.0878 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 -0.4076 -5.1691 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 -1.5975 -5.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4811 -2.3970 -6.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 -1.9303 -4.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -3.1641 -4.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 -3.4718 -3.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -2.5559 -2.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 -1.3243 -2.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 -1.0127 -3.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -2.8697 -1.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -3.9543 -0.3293 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 -5.1060 -0.9413 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2285 -4.0119 0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -3.2604 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -2.3749 1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 -1.8308 2.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 -2.1719 2.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -3.0573 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 -3.6013 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9856 -1.4278 3.3930 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.5999 -0.7125 -9.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2294 -1.3748 -8.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0766 -1.2626 -7.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5819 3.9214 -5.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1467 5.7292 -6.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7002 5.4784 -7.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7075 3.4257 -9.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1423 1.7653 -5.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5546 0.2299 -4.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7291 -3.8752 -5.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9607 -4.4249 -3.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 -0.6144 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2564 -0.0587 -3.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2387 -2.4533 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 -2.1086 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0483 -1.1358 3.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0093 -3.3240 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2527 -4.2931 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 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 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 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 41 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 42 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 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 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 45 1 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 26 2 0 0 0 0 24 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > ZINC04529257 $$$$ ZINC04620348 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 1.5270 -4.5436 -7.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 -3.7713 -6.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 -4.4113 -4.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 -5.5827 -4.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8235 -3.6902 -3.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1804 -4.3525 -2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1677 -3.6755 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8012 -2.3347 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 -1.6739 -2.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 -2.3422 -3.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 -1.6710 -0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 -0.3950 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 0.7726 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 1.8050 -0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 1.3474 0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8613 1.9187 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 -0.0188 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 -0.9230 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0741 -0.9474 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 -1.7925 -0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3736 -2.6206 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 -2.6026 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 -1.7623 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 -1.7480 2.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4491 -3.4509 0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3191 -3.4189 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4461 -4.3983 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3147 -5.7038 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3469 -6.6032 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5141 -6.1947 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6474 -4.8880 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6136 -3.9896 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6211 -7.1566 -0.2197 N 0 3 0 0 0 0 0 0 0 0 0 0 -10.6494 -6.7968 0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5037 -8.3080 -0.5992 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8406 -5.3864 -7.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 -3.9105 -8.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5385 -4.9136 -7.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -5.3936 -2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4433 -4.1864 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -0.6337 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 -1.8271 -4.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1648 0.8151 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9134 -0.3045 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8549 -1.8103 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 -3.2479 2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 -1.1121 2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7269 -2.4149 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7597 -3.6903 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4043 -6.0219 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2426 -7.6243 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5593 -4.5688 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7178 -2.9686 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 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 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 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 41 1 0 0 0 0 10 42 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 43 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 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 46 1 0 0 0 0 23 24 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M CHG 2 33 1 35 -1 M END > ZINC04620348 $$$$ ZINC04621136 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 3.9992 3.2118 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7428 4.0355 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8024 5.3284 0.3634 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 6.0825 0.3158 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 7.4215 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7629 7.9838 0.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 8.2034 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 9.5600 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 9.8285 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6661 8.6947 -0.0601 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 7.7329 0.1187 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0855 6.7814 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 11.1514 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 12.2754 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 13.5037 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8222 13.6247 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6239 12.5111 -0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0448 11.2736 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9772 12.6343 -0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5058 13.9395 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0116 13.8817 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7026 13.6417 -2.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0837 13.5834 -2.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7742 13.7759 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0835 14.0215 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7022 14.0741 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 3.3729 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 3.9694 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 3.3477 1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9937 2.1276 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 1.5296 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1685 2.1467 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 0.3361 -0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 -0.2758 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 1.5167 1.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 2.9415 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 3.7918 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 2.3064 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 5.6408 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 10.2632 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2157 12.1849 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 14.3733 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 14.5885 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6675 10.4062 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1627 14.6210 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1629 14.2954 -2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1632 13.4957 -3.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6233 13.3912 -3.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8534 13.7340 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6230 14.1719 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1626 14.2660 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7032 4.9173 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 3.8095 2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 1.6820 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 0.3924 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 -0.4721 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 -1.2146 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 1.7603 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 5 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 8 40 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 11 12 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 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 18 44 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 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 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 M END > ZINC04621136 $$$$ ZINC04622534 -OEChem-08230709443D 61 64 0 1 0 0 0 0 0999 V2000 5.9358 -13.8520 -3.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4058 -12.4945 -2.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 -11.3939 -3.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2161 -10.1484 -3.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4324 -9.9995 -1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1466 -11.1144 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6303 -12.3546 -1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9143 -8.6702 -1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6285 -8.3663 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 -7.0436 -0.8920 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 -6.5089 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6195 -7.4811 -1.5268 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5827 -7.3580 -1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 -4.8043 -0.9254 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5554 -4.1647 -0.3785 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7890 -4.4359 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2038 -4.7668 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 -2.6640 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7038 -2.1144 -0.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 -1.9326 -0.2674 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 -0.5351 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 0.1114 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 1.4910 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 2.2283 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6612 1.5876 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5896 0.2083 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 3.9881 -0.2494 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0613 4.4278 0.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 4.3274 -0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9619 4.5237 -1.5793 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5059 -9.3231 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -10.3023 -1.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2563 -11.1947 -1.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 -11.1122 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -10.1393 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -9.2450 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7345 -12.0857 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 -14.0060 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2447 -14.6221 -2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0361 -13.9097 -4.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3035 -11.5104 -4.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 -9.2902 -3.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 -11.0059 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4067 -13.2180 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 -4.3816 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 -5.8522 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9702 -4.4956 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -2.3750 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3701 -0.4639 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4908 1.9942 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0973 2.1663 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 -0.2915 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 5.3852 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 3.9758 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 -10.3649 -2.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 -11.9563 -2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -10.0799 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7984 -8.4860 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 -11.6794 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -13.0325 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 -12.2494 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 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 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 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 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 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 48 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 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 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 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 M END > ZINC04622534 $$$$ ZINC00712852 -OEChem-08230709443D CORINA 3.20 0003 11.05.2005 50 53 0 0 0 0 0 0 0999 V2000 -8.0413 8.0533 -2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2771 7.8310 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9594 7.5760 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2622 7.3713 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8740 7.4219 1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1920 7.6841 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8952 7.8821 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1653 7.2153 2.4879 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 6.5861 2.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4831 6.0871 1.3431 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 5.3453 1.3338 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 4.8572 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 4.0870 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 2.7628 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 2.0344 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 2.6254 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 3.9905 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 4.7317 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 6.0974 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8801 6.6896 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 5.9596 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 4.6357 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 2.0747 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 6.4820 3.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 7.0908 5.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 6.6699 5.7256 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 5.9798 5.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0021 5.8210 3.8910 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4279 7.9028 5.4176 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2625 9.1148 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4406 7.7168 -3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9734 7.4891 -2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0387 7.5371 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7957 7.1718 2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1129 7.7285 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3654 8.0815 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5374 7.5123 3.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7709 5.6973 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 4.2019 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 0.9849 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 2.0482 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 6.6746 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 7.7401 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 6.4530 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 4.0837 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2999 1.6240 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 1.2987 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6822 2.8035 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1642 8.0738 4.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4278 8.2988 6.3031 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 11 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 18 2 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 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 41 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 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 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 28 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > ZINC00712852 $$$$ ZINC03997923 -OEChem-08230709443D CORINA 3.20 0003 11.05.2005 51 54 0 0 0 0 0 0 0999 V2000 4.6021 4.4912 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 3.6008 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5402 2.4987 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 1.6809 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 1.9662 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 3.0768 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 3.8874 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 1.1409 0.1335 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -0.2251 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 -0.7301 -0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -2.1087 -0.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 -2.5493 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3131 -2.8644 1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -3.4987 2.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 -3.7920 3.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8117 -3.4422 3.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7729 -2.8028 3.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 -2.5141 1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 -3.7863 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2235 -4.6817 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 -5.8139 -1.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 -6.0559 -2.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -5.1634 -2.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4962 -4.0285 -1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 -1.1099 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 -0.7688 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8938 -1.9214 -0.3177 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0523 -2.7667 -0.5117 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 -2.3955 -0.4603 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 0.4617 0.1853 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 5.2828 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5197 4.9332 2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 3.9018 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 2.2775 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 0.8203 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 3.3039 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1015 4.7487 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7618 1.5249 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 -1.7627 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -3.7683 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8499 -4.2912 4.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0066 -3.6680 5.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7187 -2.5292 3.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2746 -2.0146 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -4.4947 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 -6.5114 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 -6.9424 -3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 -5.3526 -2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3065 -3.3312 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 1.2537 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 0.5290 0.2905 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 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 36 1 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 25 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 39 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 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 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 18 44 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 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 29 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC03997923 $$$$