ZINC00600338 -OEChem-08230709453D 56 57 0 0 0 0 0 0 0999 V2000 -6.2615 5.3600 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 4.9067 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9727 5.4605 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2538 5.4283 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 3.4010 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7646 2.7546 0.3639 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4532 2.7142 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3977 1.3172 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1868 0.6763 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 1.4213 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 2.8163 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 3.4593 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 0.7317 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 -0.4821 -0.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 1.4504 -0.5189 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 0.8224 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 -0.3915 -0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 1.6116 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 3.0065 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 3.7422 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1680 3.0912 -1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2224 1.6942 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0662 0.9606 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4044 3.8772 -1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4792 3.3172 -1.3223 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3325 5.3771 -1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 5.9338 -1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 5.7458 -2.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7851 5.9743 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6569 4.9884 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3053 6.4491 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8572 4.9654 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 5.2164 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0908 6.5431 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3088 5.0167 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9020 5.1082 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 6.5172 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2508 5.0309 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3039 0.7407 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -0.4028 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1614 3.3917 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3211 4.5385 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 2.4197 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 3.5091 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8969 4.8213 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1705 1.1904 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 -0.1186 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1225 5.5083 -2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6804 7.0186 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 5.6711 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3904 5.4276 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 6.8252 -2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 5.2471 -3.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3939 5.6388 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8159 7.0622 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7553 5.6473 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 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 13 1 0 0 0 0 11 12 1 0 0 0 0 11 41 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 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 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 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > ZINC00600338 $$$$ ZINC00658159 -OEChem-08230709453D 54 55 0 0 0 0 0 0 0999 V2000 0.6110 -4.8941 -2.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 -4.2942 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 -2.8452 -1.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -2.1591 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 -2.7553 1.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 -0.6845 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 0.0292 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 1.4059 1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 2.0860 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8622 1.3801 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 0.0034 -1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 3.4431 0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3342 4.0979 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 3.4165 0.0949 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 4.0595 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 5.3840 0.2948 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 6.0648 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 5.4205 0.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 7.4400 0.4261 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 8.1902 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 7.7310 1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 9.6845 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 7.9385 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8185 3.3514 0.1675 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7976 1.8917 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 1.5045 -1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0751 1.3107 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 -5.9818 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 -4.5758 -2.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3197 -4.5519 -3.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9874 -4.6124 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 -4.6364 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 -0.4984 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 1.9580 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 1.9123 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -0.5443 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 7.9098 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 7.9103 2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 8.2892 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 6.6664 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1765 10.0117 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 10.2427 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 9.8638 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 6.8739 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 8.4967 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 8.2656 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 3.8203 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9303 1.4953 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7001 0.4184 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8055 1.9185 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5829 1.9009 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1335 1.5865 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0596 0.2246 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9424 1.7070 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 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 27 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > ZINC00658159 $$$$ ZINC00775662 -OEChem-08230709453D 62 63 0 1 0 0 0 0 0999 V2000 7.3658 1.9256 3.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7409 1.5745 2.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 1.9358 2.4372 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7700 1.4440 3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0994 3.4519 2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 1.4715 1.1333 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0867 1.9633 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7573 -0.0446 0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 -0.6839 2.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1789 1.8175 1.1487 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5131 1.9834 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 1.8458 -1.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 2.3308 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.4713 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 2.2679 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 3.4371 0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4881 3.6249 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2067 4.9494 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0715 5.0603 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 6.0856 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 5.0472 1.2577 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 1.2193 -0.6893 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 -2.0685 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7734 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 -2.1012 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1962 -0.7222 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 -4.2802 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7757 -4.7728 -1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 -4.7879 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2535 2.9938 3.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8642 1.3650 4.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4249 1.6682 3.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8532 0.5063 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2425 2.1351 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5837 3.9437 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0402 3.7093 2.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5638 3.7827 3.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2171 -0.3873 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8135 -0.2943 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2902 -1.6485 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7156 1.9271 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 4.9906 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 6.0184 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 4.2509 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 6.0066 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 7.0437 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4515 6.0159 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 4.2378 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 6.0053 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 4.9683 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 -0.1405 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -2.5996 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0954 -2.6577 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.1989 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 -4.6575 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 -5.8627 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 -4.4111 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 -4.3955 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 -4.4370 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8153 -5.8778 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 -4.4106 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 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 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 22 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 20 1 0 0 0 0 18 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 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 49 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 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 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > ZINC00775662 $$$$ ZINC01101757 -OEChem-08230709453D 59 61 0 0 0 0 0 0 0999 V2000 4.6735 7.4299 -2.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5142 6.6477 -2.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0275 5.5193 -1.3736 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 4.7130 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 4.9997 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 4.1693 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 3.0465 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 2.7665 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5544 3.5938 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8805 3.3117 0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 4.4706 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 3.4543 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 2.0341 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 1.4193 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 2.2958 -0.6611 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9638 3.5299 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6272 4.5203 -0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8547 1.9424 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4042 2.1363 -2.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8665 1.7727 -2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7311 2.7240 -1.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2174 2.5168 -1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5617 1.1516 -2.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6815 0.0905 -1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2295 0.3294 -2.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6153 -0.0386 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 1.4191 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 1.7811 -1.9111 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5276 0.4562 -0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 -0.1823 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 8.2907 -3.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3445 7.7715 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 6.7849 -3.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 6.3061 -2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 7.2928 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 5.8634 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 2.4017 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 1.9010 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2025 2.7405 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9312 5.4903 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9752 0.9005 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4003 2.5830 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2837 3.1781 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8586 1.4956 -2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3599 3.7300 -1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6949 3.3005 -2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5814 2.5628 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3673 1.1629 -3.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6123 0.9236 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9965 -0.9029 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7678 0.1714 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1085 0.0635 -3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5711 -0.2928 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -0.5107 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 -0.5294 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2023 -0.1304 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7658 -0.5726 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 0.5471 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 -1.0008 0.2379 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 11 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 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 26 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 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 25 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 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 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 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 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > ZINC01101757 $$$$ ZINC01118875 -OEChem-08230709453D 55 57 0 0 0 0 0 0 0999 V2000 -4.7772 0.8569 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5792 1.8085 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3682 1.0499 0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 1.7486 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 3.1461 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 3.8752 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 3.2175 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 1.7989 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 1.1613 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 1.9087 -0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 3.2378 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 3.8897 -0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6379 3.9669 -0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5975 5.3388 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 6.0416 -0.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5492 9.0138 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 7.3914 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7657 8.0376 -0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4818 8.0383 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 7.2805 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 5.9519 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 7.9486 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 9.5429 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5003 10.0560 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 11.5836 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 12.0189 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 12.1038 2.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 -0.3423 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7009 1.4355 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7461 0.2338 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7381 0.2234 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 2.4316 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6183 2.4421 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 3.6553 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 4.9543 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4918 3.5069 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 8.1120 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 7.3108 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 8.9063 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 9.9536 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4468 9.8551 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 9.6453 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4519 9.7440 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1793 11.9915 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 13.1072 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 11.6483 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2686 11.6111 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6277 11.7938 3.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 13.1921 2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 11.6959 3.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 -0.6995 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 -0.6482 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 -0.7668 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 13 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 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 22 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > ZINC01118875 $$$$ ZINC01120439 -OEChem-08230709453D 56 58 0 0 0 0 0 0 0999 V2000 -3.8342 -0.4610 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 0.0163 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 1.3547 0.4486 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 1.9326 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 1.2280 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 1.8297 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3734 3.1425 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 3.8341 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 3.2362 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 3.9246 1.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 3.7428 2.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 2.9216 3.3876 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 4.5419 3.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3376 5.4907 2.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4092 6.2299 2.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8875 6.0406 4.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2991 5.1058 4.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2302 4.3561 4.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0549 6.8559 4.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6291 7.6666 5.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5160 7.8076 3.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2049 5.9215 4.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 1.0911 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 1.6894 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 2.9727 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1145 3.5416 -1.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 3.4993 -2.2511 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3484 2.8808 -2.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1915 3.4070 -3.0944 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6492 1.7133 -1.8094 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 1.0711 -1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 0.0121 -0.4936 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2763 -0.4323 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3982 0.1912 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 -1.4819 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9403 -0.0124 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8184 -0.6359 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 0.2179 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 3.6097 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 4.8447 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9623 5.6429 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8731 6.9612 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6774 4.9631 5.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7719 3.6268 5.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8098 8.3323 5.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4734 8.2563 6.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3006 6.9886 6.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8194 7.2301 2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3604 8.3973 3.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6967 8.4733 3.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8764 5.2435 5.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0493 6.5112 5.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5083 5.3439 4.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6227 0.0781 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0175 4.3436 -2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5241 1.3211 -1.9568 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 23 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 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 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 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 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 31 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 28 1 0 0 0 0 27 55 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 56 1 0 0 0 0 31 32 2 0 0 0 0 M END > ZINC01120439 $$$$ ZINC01155940 -OEChem-08230709453D 52 53 0 0 0 0 0 0 0999 V2000 0.5662 3.9313 1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 3.4663 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6971 3.9915 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 4.0054 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 1.9601 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 1.2564 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0991 -0.1252 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3027 -0.8032 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 -0.0995 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 1.2821 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3202 -2.5643 0.0193 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5835 -2.9731 0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 -2.9998 0.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -3.0074 -1.5759 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 -2.5990 -2.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2793 -2.9462 -3.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 -2.5163 -4.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3444 -1.6355 -4.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3527 -1.2358 -5.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3837 -1.7110 -6.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4044 -2.5847 -6.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3982 -2.9930 -5.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 -3.9315 -6.3908 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4539 -4.4334 -7.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 -4.2017 -5.6794 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3764 -1.3166 -7.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3478 -1.8419 -8.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3149 -0.3790 -4.5705 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2215 0.0676 -3.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1062 3.5473 2.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5553 5.0208 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4575 3.5571 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 3.6603 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 5.0810 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 3.6075 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 3.6313 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 5.0949 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 3.6742 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 1.7863 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8305 -0.6750 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 -0.6293 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 1.8319 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 -3.5496 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 -3.5499 -4.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3191 -1.2676 -3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4322 -2.9505 -7.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4108 -2.9294 -8.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 -1.5485 -8.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1932 -1.4484 -9.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2762 0.5904 -3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 -0.7909 -2.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0481 0.7442 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 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 2 0 0 0 0 11 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 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 28 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 21 46 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 26 27 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01155940 $$$$ ZINC01230096 -OEChem-08230709453D 62 63 0 0 0 0 0 0 0999 V2000 -4.1586 3.1923 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 3.0224 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1204 4.1684 -2.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 3.0401 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 1.9462 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 1.9646 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 3.0746 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 4.1666 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 4.1483 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 5.3766 1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 6.6404 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2128 5.2747 2.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 3.0979 1.3574 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2498 4.0884 2.3735 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6593 1.7451 1.6354 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 3.6401 0.2486 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 4.8655 -0.3997 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1799 5.8174 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 5.5808 0.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 7.1471 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 7.4271 -1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 8.6709 -2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 9.6430 -2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 9.3665 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9193 8.1273 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 10.8656 -2.5837 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 11.0824 -3.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 0.7745 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 -0.2993 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 0.2076 -1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 4.1424 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1287 3.1795 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 2.3759 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 2.0722 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 5.1185 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 4.0474 -3.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0905 4.1556 -2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 1.0790 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9782 5.0013 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 5.4241 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2956 6.6441 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 7.5197 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0961 6.6576 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 5.2272 2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1755 4.3744 3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 6.1499 3.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2157 3.1092 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 5.0288 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 6.6706 -1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4925 8.8897 -2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4454 10.1246 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8779 7.9133 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 10.3692 -3.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 10.9462 -2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 12.0971 -3.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 1.0824 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 -0.6072 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 -1.1602 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 0.1045 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 0.9726 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 -0.6532 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1937 -0.1003 -1.9154 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 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 28 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 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 17 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 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 23 26 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 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > ZINC01230096 $$$$ ZINC01356010 -OEChem-08230709453D 51 54 0 0 0 0 0 0 0999 V2000 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 1.8576 2.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 2.2563 3.3659 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2449 2.2465 2.6761 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 1.8122 1.3519 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 1.7268 2.8198 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 2.0243 4.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 2.4057 4.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2013 1.8830 4.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 2.3537 6.0835 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 2.1012 6.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9563 2.3486 7.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3222 2.7997 8.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0605 3.0204 9.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4353 2.8027 9.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0827 2.3637 8.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3546 2.1264 7.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9424 1.6931 6.2488 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 1.4806 5.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 1.6687 5.1153 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9377 0.9937 3.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9577 -0.5362 3.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6741 -1.0305 2.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8361 -0.6957 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0390 -1.9168 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0531 -3.1052 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8120 -2.5626 2.7006 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 1.8872 1.4218 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 0.8478 4.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 2.5325 3.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 2.9716 8.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5717 3.3683 10.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9979 2.9847 10.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1500 2.1995 8.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4111 1.3547 3.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9605 1.3704 3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4843 -0.8971 4.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9349 -0.9129 3.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6586 -0.5687 2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7839 -0.5874 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2067 0.2124 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9888 -1.8449 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2100 -2.0096 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5821 -3.9556 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0360 -3.3861 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8635 -2.8443 2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3694 -2.9538 3.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 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 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 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 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 28 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > ZINC01356010 $$$$ ZINC01508402 -OEChem-08230709453D 54 55 0 0 0 0 0 0 0999 V2000 -2.4169 0.4210 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 1.5112 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 2.0623 1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 2.6421 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0103 0.9284 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -0.4062 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 -0.9417 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -0.1347 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 1.1997 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 1.7338 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 3.0480 0.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6152 2.0759 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 1.2566 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 3.2455 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7011 2.6152 1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 -2.2940 -0.8159 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 -2.8153 -2.3450 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 -4.1993 -2.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 -2.3232 -2.6435 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -2.0073 -3.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 -0.7671 -3.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 -0.1313 -4.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -0.7399 -5.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3653 -1.9822 -4.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4941 -2.6161 -3.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -0.0611 -6.1091 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0277 -0.5971 -6.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6971 1.0335 -6.5631 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2475 -0.3846 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4099 0.8426 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 0.0284 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 2.8390 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4569 2.4839 1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2946 1.2567 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 2.2495 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5932 3.0636 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 3.4188 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 -1.0331 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -0.5504 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 3.2238 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7992 0.8568 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 1.8950 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9521 0.4343 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 3.8291 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 3.8792 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 2.8613 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 1.7820 2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 3.2489 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 3.1989 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 -2.9259 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -0.2935 -3.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6059 0.8395 -5.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2953 -2.4576 -4.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 -3.5868 -3.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 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 38 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 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 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC01508402 $$$$ ZINC01553982 -OEChem-08230709453D 59 60 0 0 0 0 0 0 0999 V2000 5.8950 0.8622 7.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 1.9384 6.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 1.2762 4.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8268 2.3524 3.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 1.6902 2.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0565 2.9661 1.3273 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 3.6759 0.9262 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 3.6632 1.7451 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5869 2.1279 -0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 1.3137 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 1.8861 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 1.0819 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1995 -0.2975 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8700 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5858 -0.0671 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6105 -2.3685 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 -1.0887 0.1493 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 -1.5105 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8492 -1.1275 -2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 -1.5596 -3.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5103 -2.3687 -3.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0979 -2.7474 -2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 -2.3192 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3220 -3.6263 -2.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0225 -4.9229 -1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4789 -2.8942 -1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 -2.7902 -4.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3103 1.7026 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7594 0.3013 6.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1348 1.3340 8.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0515 0.1846 7.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3727 2.6160 6.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 2.4993 6.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 0.5986 5.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 0.7153 4.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6703 3.0300 3.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 2.9133 4.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 1.0126 2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3547 1.1293 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 2.2014 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0780 2.9599 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5694 -0.5129 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6382 -2.7729 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 -2.6215 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 -2.7949 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 -0.4945 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -1.2645 -4.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 -2.6138 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5965 -3.8600 -3.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 -4.6893 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9079 -5.5587 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1983 -5.4446 -1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6923 -1.9704 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3643 -3.5299 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2045 -2.6605 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7066 -2.1946 -4.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6381 1.8949 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2762 2.6410 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0098 1.0207 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 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 28 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 16 1 0 0 0 0 15 42 1 0 0 0 0 16 43 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 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 27 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 1 0 0 0 0 24 26 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 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 M END > ZINC01553982 $$$$ ZINC01826154 -OEChem-08230709453D 52 54 0 0 0 0 0 0 0999 V2000 -0.7475 1.5794 -3.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0753 -2.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 1.5755 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 1.0715 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 1.5716 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 1.0752 2.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 1.8551 3.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 1.4052 4.1763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 0.2099 4.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 -0.6094 4.1021 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 -0.4511 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 -0.1972 3.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1047 -0.9189 2.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 -0.2163 5.7812 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 0.6122 6.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 0.1721 7.4507 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5147 0.9100 8.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 2.1921 7.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7384 3.0397 8.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 4.2748 7.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 4.7015 6.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 3.9008 5.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0767 2.6267 6.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 1.8004 5.8493 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8836 5.0982 8.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0753 6.3764 7.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2393 0.3939 9.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 3.2278 2.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 1.2048 -3.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 2.6693 -3.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2355 1.2230 -4.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 1.4500 -2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -0.0146 -2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 1.2009 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 2.6654 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0155 -0.0184 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 1.4461 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 2.6615 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7387 1.1971 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -1.0964 6.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 2.7190 9.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 5.6815 6.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7995 4.2443 4.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4013 6.2416 6.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 6.9305 7.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8341 6.9317 8.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1444 -0.1283 8.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5059 1.2302 9.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 -0.2937 9.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 3.9595 3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2903 3.4784 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 3.2382 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 28 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 40 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 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > ZINC01826154 $$$$ ZINC01826154 -OEChem-08230709453D 52 54 0 0 0 0 0 0 0999 V2000 -0.7475 1.5794 -3.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0753 -2.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 1.5755 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 1.0715 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 1.5716 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 1.0752 2.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 1.8551 3.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 1.4052 4.1763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 0.2099 4.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 -0.6094 4.1021 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 -0.4511 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 -0.1972 3.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1047 -0.9189 2.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 -0.2163 5.7812 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 0.6122 6.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 0.1721 7.4507 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5147 0.9100 8.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 2.1921 7.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7384 3.0397 8.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 4.2748 7.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 4.7015 6.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 3.9008 5.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0767 2.6267 6.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 1.8004 5.8493 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8836 5.0982 8.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0753 6.3764 7.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2393 0.3939 9.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 3.2278 2.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 1.2048 -3.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 2.6693 -3.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2355 1.2230 -4.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 1.4500 -2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -0.0146 -2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 1.2009 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 2.6654 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0155 -0.0184 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 1.4461 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 2.6615 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7387 1.1971 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -1.0964 6.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 2.7190 9.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 5.6815 6.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7995 4.2443 4.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4013 6.2416 6.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 6.9305 7.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8341 6.9317 8.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1444 -0.1283 8.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5059 1.2302 9.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 -0.2937 9.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 3.9595 3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2903 3.4784 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 3.2382 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 28 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 40 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 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > ZINC01826154 $$$$ ZINC02142874 -OEChem-08230709453D 48 49 0 0 0 0 0 0 0999 V2000 3.7595 -13.2570 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 -12.0732 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 -10.8315 -0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6853 -9.6869 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8987 -9.7245 -0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 -8.3806 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 -7.0938 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 -6.2375 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 -7.0072 -0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 -8.1841 -0.0641 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5655 -4.7625 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 -4.1327 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 -4.0266 -0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -2.8093 -0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 -2.1598 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2089 -2.7872 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -0.6824 -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 1.3753 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 2.0864 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 1.4204 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 0.0413 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 3.5931 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 4.0827 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5746 4.1301 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 4.0962 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 -14.1891 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 -13.2164 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 -13.2088 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3479 -12.1137 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3650 -12.1213 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6344 -6.8479 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 -4.7038 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 -3.0533 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5285 -4.4831 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -0.5580 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 1.9013 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3057 1.9815 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 -0.4773 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9523 3.7243 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 5.1725 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 3.7001 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 3.7814 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 5.2199 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 3.7717 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 3.7136 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 5.1860 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9114 3.7474 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC02142874 $$$$ ZINC02165921 -OEChem-08230709453D 57 58 0 0 0 0 0 0 0999 V2000 4.2567 1.4428 2.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9881 0.9502 3.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 1.6753 3.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7212 1.2214 4.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3272 0.0397 5.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2633 -0.6788 5.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -0.2270 3.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2456 -1.1497 3.2832 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0752 -2.2758 4.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 -1.2769 1.8869 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8012 -0.1573 3.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.2972 2.3467 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 -0.4660 1.4016 3.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2069 0.9402 4.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 0.1618 4.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 -0.3395 5.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5795 2.1678 3.8959 O 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 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 3.1091 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 1.0497 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 -0.4567 6.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4266 -1.7689 7.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5281 -0.6922 6.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 0.5872 7.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7647 1.9325 5.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 2.0875 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 2.0058 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 0.5916 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3533 2.5946 3.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9535 -1.5963 5.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 0.0429 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 1.1894 5.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6651 -1.3072 6.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -0.4450 5.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 0.3712 6.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 1.6617 3.9374 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 -1.2768 3.4701 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 3.4606 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 3.4864 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 -0.0402 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6744 1.4012 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6914 1.4107 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4993 -2.5126 6.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9539 -2.1280 8.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3780 -1.6011 7.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9767 0.2426 6.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0555 -1.0513 7.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6009 -1.4359 5.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9056 0.7550 8.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4815 0.2282 8.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4028 1.5221 7.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5101 2.5910 6.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 23 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 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 33 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 18 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 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 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > ZINC02165921 $$$$ ZINC02475318 -OEChem-08230709453D 54 55 0 0 0 0 0 0 0999 V2000 -2.7022 1.0883 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7446 -0.0896 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 -0.9487 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 -0.9364 1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 0.4302 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 1.7911 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 2.2699 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 1.3798 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 0.0193 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 -0.4581 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 -1.7981 0.1622 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 -0.9469 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3913 -0.1673 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2458 -1.8521 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7952 -1.8024 -1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 3.6487 -0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 4.2992 0.7251 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8231 3.5599 0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 5.7085 0.5696 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 3.9677 2.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4073 3.1774 3.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 2.9213 4.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1727 3.4468 5.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 4.2326 4.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 4.4930 3.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4184 5.3341 2.4165 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4639 5.8964 3.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 5.4639 1.2074 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.7213 1.6916 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7040 0.7123 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 1.7003 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 -1.7879 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 -1.3247 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2394 -0.3454 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3789 -0.3245 2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7195 -1.3125 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 -1.7757 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 2.4827 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1837 1.7514 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 -2.1899 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 0.3817 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -0.8620 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2573 0.5339 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 -2.4780 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -2.4846 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -1.2385 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6869 -1.1575 -2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6154 -2.5012 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 -2.3578 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 4.2233 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2488 2.7633 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9740 2.3071 4.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0497 3.2431 6.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 4.6428 5.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 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 38 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 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 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC02475318 $$$$ ZINC02839880 -OEChem-08230709453D 62 63 0 0 0 0 0 0 0999 V2000 -5.0374 3.6004 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7011 2.8555 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 3.8671 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 4.7391 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6592 4.7517 -1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 3.1334 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 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 1.1791 1.7865 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 3.1734 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 3.8437 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4494 3.9483 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 3.5983 -1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 5.4477 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2689 3.5857 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 4.3725 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 1.1248 -0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 -0.3032 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 -0.8666 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 -2.3955 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0790 -2.9505 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0296 -2.1973 -0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2757 -4.2838 -0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 -4.7997 -0.0864 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7344 -4.0935 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7152 -4.9546 -0.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2416 -6.1502 -0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9372 -6.1061 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0962 4.2217 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1128 4.2306 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8551 2.8797 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6422 2.2343 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 2.2253 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8181 5.4599 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 5.2698 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 4.1090 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 4.1305 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 5.2824 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8415 5.4724 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 1.1980 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 -0.0689 4.9236 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6627 3.8566 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1813 4.1588 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 2.5301 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 5.6971 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 6.0082 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 5.7060 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 3.8351 2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 2.5175 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1648 4.1142 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 4.1232 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3642 5.4407 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7942 -0.6519 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 -0.6424 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -0.5179 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 -0.5275 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 -2.7442 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 -2.7347 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 -4.8862 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8273 -3.0175 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2681 -6.9539 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 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 17 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 14 1 0 0 0 0 12 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 20 59 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 60 1 0 0 0 0 24 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 62 1 0 0 0 0 M END > ZINC02839880 $$$$ ZINC03077971 -OEChem-08230709453D 49 51 0 0 0 0 0 0 0999 V2000 -9.2689 -0.6795 4.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7083 -0.6318 2.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3859 0.1378 2.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8252 0.1855 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5028 0.9551 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9422 1.0028 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6397 1.7608 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 1.0786 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 1.7806 0.0176 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 1.1563 1.7876 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 3.2518 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 3.9002 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0894 3.8807 0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 3.1873 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 3.8643 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 3.1538 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8325 3.8196 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4621 1.0878 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 1.8024 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 0.4770 -0.0412 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6644 -0.8789 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 -0.2361 -0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 -2.2467 -0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1751 -2.7055 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1029 -1.9243 -0.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 -4.1891 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4391 0.3359 4.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2110 -1.2278 4.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5561 -1.1808 4.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4211 -0.1305 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5382 -1.6472 2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6731 -0.3635 3.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5560 1.1532 3.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5380 0.6868 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6551 -0.8299 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7900 0.4538 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6730 1.9705 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6550 1.5041 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 -0.0126 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -0.0014 0.0127 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 -2.4760 4.9442 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1713 4.0074 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7825 2.8715 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 -2.8715 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4934 -4.5406 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3839 -4.3938 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6316 -4.7059 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 17 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 15 1 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 19 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 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 44 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 45 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC03077971 $$$$ ZINC03536042 -OEChem-08230709453D 57 58 0 1 0 0 0 0 0999 V2000 3.3459 -5.2934 2.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 -3.9509 2.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 -3.1332 1.7281 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5945 -3.0351 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7863 -3.8426 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -1.7647 1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7295 -0.6390 1.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 0.6166 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9461 0.7479 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -0.3848 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -1.6373 0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 2.0185 0.8922 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2029 3.0652 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 2.8899 0.4657 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 4.4534 0.5214 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8225 4.4593 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 4.8773 1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6651 5.3809 0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 6.4529 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 6.6084 -0.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 7.4373 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6434 7.1925 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5771 8.1153 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1603 9.2931 -1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8078 9.5385 -2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 8.6195 -1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 8.8845 -1.8874 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0217 9.2042 -2.9898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6509 8.7829 -0.9562 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0797 10.2017 -2.3222 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 11.3860 -2.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9031 7.8781 -1.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 6.6515 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2889 -5.1197 3.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 -5.8759 3.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 -5.8410 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 -3.4033 3.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 -4.1246 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 -3.2600 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2133 -4.8324 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 -3.9406 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -0.7418 2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7366 1.4953 2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -0.2861 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 -2.5184 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 2.1452 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 5.8814 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2908 4.1811 2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 4.8714 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9645 6.2819 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 10.4518 -2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 12.0249 -3.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0162 11.1151 -3.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 11.9212 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8112 6.6181 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 5.8127 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3429 6.5880 -0.3704 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 17 1 0 0 0 0 15 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 0 0 0 0 24 25 2 0 0 0 0 24 30 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 2 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 31 52 1 0 0 0 0 31 53 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 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC03536042 $$$$ ZINC03536044 -OEChem-08230709453D 57 58 0 1 0 0 0 0 0999 V2000 -8.1417 -0.2443 3.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8331 0.5206 2.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9696 -0.2160 1.8183 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8238 -1.2473 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6690 -0.1999 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6319 0.4684 1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 -0.2284 1.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 0.3962 1.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 1.7255 1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3417 2.4240 1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5657 1.7921 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 2.3612 1.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 1.6835 0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 0.5008 0.6685 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 2.3967 0.7004 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7483 2.8854 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 3.4467 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 1.4364 0.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7276 1.7094 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9835 2.7222 1.2707 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 0.7790 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7348 -0.5671 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 -1.4342 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8478 -0.9668 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 0.3694 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 1.2392 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9893 2.6621 -0.8501 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0017 3.0917 -1.3735 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0426 3.4034 -0.6559 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8460 -1.8208 -0.7676 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9401 -1.2756 -1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 -2.7439 0.6588 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 -3.1533 1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7569 0.2805 3.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6786 -0.3104 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9218 -1.2480 3.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2962 0.5867 3.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0530 1.5243 2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8149 0.8314 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0538 -0.7247 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6366 -0.6949 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 -1.2621 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3413 -0.1484 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 3.4593 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4724 2.3337 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 3.2897 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 2.9579 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 4.1675 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2197 3.9625 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8847 -0.9276 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7736 0.7273 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6652 -2.0621 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5729 -0.8611 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4166 -0.4877 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4765 -2.5904 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 -2.9637 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5993 -4.2181 1.6205 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 17 1 0 0 0 0 15 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 0 0 0 0 24 25 2 0 0 0 0 24 30 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 2 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 31 52 1 0 0 0 0 31 53 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 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC03536044 $$$$ ZINC03536045 -OEChem-08230709453D 57 58 0 1 0 0 0 0 0999 V2000 -7.9683 -1.0020 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6683 -0.1998 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9692 -0.2167 1.8186 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8234 -1.2481 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8330 0.5193 2.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6315 0.4679 1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 -0.2291 1.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 0.3953 1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1754 1.7245 1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3411 2.4233 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5652 1.7915 1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 2.3601 1.3893 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 1.6823 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 0.4995 0.6686 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4421 2.3953 0.7003 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7490 2.8840 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 3.4453 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 1.4349 0.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 1.7077 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 2.7205 1.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 0.7771 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 -0.5689 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7504 -1.4362 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -0.9690 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 0.3673 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9096 1.2372 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9896 2.6601 -0.8511 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0020 3.0896 -1.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0429 3.4015 -0.6567 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8456 -1.8231 -0.7689 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9396 -1.2780 -1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6809 -2.7459 0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 -3.1551 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7428 -2.0310 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6221 -0.5565 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4664 -0.9900 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8938 0.8292 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0145 -0.6453 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8005 0.0242 2.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3350 0.5073 3.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9788 1.5508 2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5280 -1.2628 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 -0.1496 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 3.4584 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4719 2.3332 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 3.2886 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 4.1662 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2202 3.9610 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 2.9566 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8848 -0.9293 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7735 0.7251 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5724 -0.8635 -2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4164 -0.4902 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6646 -2.0647 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -2.5922 2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6320 -2.9654 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 -4.2199 1.6198 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 17 1 0 0 0 0 15 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 0 0 0 0 24 25 2 0 0 0 0 24 30 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 2 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 31 52 1 0 0 0 0 31 53 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 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC03536045 $$$$ ZINC03546402 -OEChem-08230709453D 56 57 0 1 0 0 0 0 0999 V2000 -2.0941 -0.2986 2.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8055 1.1761 2.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 1.7824 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 3.1182 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 3.3757 2.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 4.2540 2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 2.1850 2.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3861 2.0194 3.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7903 0.9084 4.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8642 3.0992 4.5944 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8590 2.8601 5.6247 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3902 2.0453 5.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 2.6471 6.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7793 4.0496 5.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4671 5.1008 5.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0571 3.9355 6.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4235 2.7231 7.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6197 2.6258 7.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4624 3.7204 7.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1096 4.9219 7.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9139 5.0371 6.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7709 3.6034 8.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9258 3.9011 7.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9196 2.1845 9.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7958 4.6060 9.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 4.1502 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 1.0751 0.2501 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3871 1.8062 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0816 0.3279 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 0.1439 -0.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4397 -0.7403 3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 -0.4439 2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 -0.7784 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9067 2.4677 7.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 1.7868 6.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 3.5352 7.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7689 1.8669 6.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9019 1.6916 8.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7724 5.7717 7.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6396 5.9755 6.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9081 3.1868 6.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8722 3.8165 8.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8199 4.9119 7.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0968 1.9725 9.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8659 2.0999 9.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9018 1.4703 8.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6898 5.6169 9.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7422 4.5215 10.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9730 4.3940 10.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 4.4275 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 5.0328 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 3.7366 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 -0.1837 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 1.0382 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 -0.4032 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -0.6619 0.0034 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 27 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > ZINC03546402 $$$$ ZINC03546403 -OEChem-08230709453D 56 57 0 1 0 0 0 0 0999 V2000 -2.8618 -0.1195 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5484 1.3546 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 2.4018 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7832 3.5671 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4616 3.2937 0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 3.9512 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 1.9272 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2120 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 1.1445 1.9023 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 1.1282 -0.0145 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2239 0.2572 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7904 0.8640 -1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 1.8975 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3172 3.0799 0.9169 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6969 1.2137 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 -0.1512 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0274 -0.7835 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0239 -0.0735 1.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8640 1.2762 2.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7087 1.9242 1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2899 -0.7737 2.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4503 -0.6669 3.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2157 -2.2480 1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4890 -0.1173 1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3918 4.9457 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9747 2.2599 0.0391 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2416 1.2359 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5248 2.5912 -1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5337 3.1581 0.9996 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 -0.4813 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -0.2866 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 -0.6567 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 1.8134 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.2828 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0037 0.3075 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -0.7075 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1597 -1.8364 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6463 1.8235 2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 2.9776 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 -1.1346 4.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3660 -1.1734 4.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5032 0.3834 4.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1014 -2.3241 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1314 -2.7545 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3614 -2.7157 2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5419 0.9330 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4047 -0.6237 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3747 -0.1934 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5335 5.2722 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7269 5.6405 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3552 4.9216 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0984 1.9060 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6099 2.4885 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2579 3.6151 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4982 3.1208 1.0584 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 27 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > ZINC03546403 $$$$ ZINC03546404 -OEChem-08230709453D 56 57 0 1 0 0 0 0 0999 V2000 -0.6033 -0.8363 4.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 0.4846 4.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 1.2371 5.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 2.3529 5.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0019 2.3341 3.7335 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 3.0184 3.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2744 1.1811 3.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 0.7718 2.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0076 -0.2733 2.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 1.5541 1.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0008 0.0859 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 1.6154 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 1.5850 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4901 2.5350 -1.1259 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 0.9196 -2.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 -0.1728 -2.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 -0.7949 -3.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1751 -0.3334 -4.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 0.7509 -4.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 1.3799 -3.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 -1.0149 -6.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5863 -0.0101 -7.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 -2.1742 -6.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -1.5522 -6.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2958 3.4422 5.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 0.8718 7.0773 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0688 -0.1806 7.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 1.7328 8.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 1.1009 7.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 -0.6606 5.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 -1.3834 5.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5697 -1.4203 4.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 1.2543 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 1.2639 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 2.7053 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8498 -0.5313 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 -1.6418 -3.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5502 1.1052 -5.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 2.2254 -3.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 0.3727 -6.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -0.5030 -8.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 0.8159 -7.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6118 -2.8901 -5.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 -2.6672 -7.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9657 -1.7914 -5.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 -0.7263 -6.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1684 -2.0451 -7.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 -2.2681 -6.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6461 4.1993 6.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 3.8990 4.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 3.0162 6.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 2.7852 7.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6405 1.4686 9.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3859 1.5581 7.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 0.8868 8.2763 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 27 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > ZINC03546404 $$$$ ZINC03546405 -OEChem-08230709453D 56 57 0 1 0 0 0 0 0999 V2000 2.9662 3.4524 -1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 1.9668 -2.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 1.1339 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0947 -0.1253 -1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8482 -0.1174 -2.8569 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -0.8906 -3.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 1.1695 -3.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1192 1.6125 -4.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 2.7837 -4.3038 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 0.7214 -5.1241 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3767 1.2311 -6.2010 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9002 2.0181 -5.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 1.6593 -7.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 0.1523 -6.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0838 -1.0103 -6.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5416 0.5099 -7.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8196 1.8493 -7.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9654 2.1768 -8.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8331 1.1832 -8.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5619 -0.1451 -8.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4234 -0.4883 -7.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0797 1.5494 -9.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0508 0.8791 -10.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1433 3.0681 -9.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3104 1.0728 -8.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 -1.3387 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 1.5618 -0.0018 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1856 2.6471 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 1.1140 1.2377 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 3.8565 3.6380 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 3.9070 -2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 3.8865 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 2.0419 -8.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 0.8015 -7.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8029 2.4396 -7.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1411 2.6254 -7.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1841 3.2111 -8.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2439 -0.9148 -8.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2135 -1.5251 -7.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1741 1.2187 -11.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9525 1.1440 -11.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0055 -0.2028 -10.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1639 3.5456 -8.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0450 3.3330 -10.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2666 3.4077 -10.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2650 -0.0092 -8.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2120 1.3377 -9.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3309 1.5503 -7.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4344 -1.4535 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 -2.2250 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3629 -1.2152 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1644 0.0287 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 1.5708 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 1.4234 2.1345 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 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 27 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > ZINC03546405 $$$$ ZINC03639638 -OEChem-08230709453D 64 66 0 1 0 0 0 0 0999 V2000 0.5281 6.5801 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 5.9690 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 4.5963 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 4.0333 -1.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 4.8511 -2.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 6.2231 -2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 6.7860 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 8.1775 -1.2206 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 4.2403 -3.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8915 5.3516 -4.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3426 3.4144 -4.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6451 3.3350 -3.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4979 2.2821 -1.8723 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1798 1.6598 -0.3089 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3390 2.0430 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 0.1445 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -0.4333 0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -0.6152 -1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5165 -0.0901 -0.7945 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5337 1.3572 -0.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 2.0417 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 2.9305 0.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5327 -0.7112 -1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1717 -0.3340 -3.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1726 -0.9457 -4.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3753 -0.3552 -4.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 -1.2438 -5.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 -2.3311 -5.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0904 -2.1559 -4.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 -0.4654 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 -1.9871 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2832 0.0461 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 6.6948 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 5.9307 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9623 7.5568 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3441 3.9607 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 6.8588 -3.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 8.7483 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 8.5707 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0414 5.9966 -5.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 4.9099 -5.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 5.9400 -4.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 2.6227 -3.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 2.9727 -5.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 4.0594 -4.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4354 3.9234 -3.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0179 2.8933 -4.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3319 2.5433 -2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 -1.5912 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 -0.4568 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5295 -0.3376 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 -1.7959 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 -0.7076 -3.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 0.7507 -3.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 0.6208 -4.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9002 -1.1047 -5.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 -2.8664 -4.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 -0.0131 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1262 -2.2560 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 -2.3485 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5376 -2.4410 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3096 1.1301 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5407 -0.2213 1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0007 -0.4063 0.2822 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 13 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 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 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 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 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 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 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 24 53 1 0 0 0 0 24 54 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 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 57 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > ZINC03639638 $$$$ ZINC03660114 -OEChem-08230709453D 58 59 0 0 0 0 0 0 0999 V2000 -3.6452 -1.8984 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 -2.8736 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 -3.7478 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5212 -3.7611 1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1737 -2.0990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 -0.7213 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 1.2203 -0.6883 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 -2.0662 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7749 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 -4.1333 -0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 -2.8054 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6993 -1.7984 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 -3.6915 1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 -3.6765 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.4700 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 2.1342 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 3.5350 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 4.2247 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 3.6325 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 5.7316 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 6.2386 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8182 7.5669 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 8.3451 0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1941 8.0745 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5645 9.3888 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9679 9.4126 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3873 8.1281 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3157 7.3248 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6061 -1.2662 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5801 -2.4587 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 -1.2757 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -4.4425 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4800 -4.3080 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5059 -3.1155 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 -3.1384 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4562 -4.3214 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 -4.4559 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 -0.1965 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 -0.1380 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 -4.5215 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6439 -1.1778 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6491 -2.3330 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6256 -1.1671 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 -4.4089 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 -4.2261 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 -3.0709 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 -3.0452 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -4.2111 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8045 -4.3939 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9605 1.9972 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 4.0085 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 6.0926 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 6.0831 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 5.6184 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9053 10.2442 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5946 10.2921 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4171 7.8028 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 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 16 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 12 1 0 0 0 0 10 11 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 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 21 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 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 24 2 0 0 0 0 23 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 M END > ZINC03660114 $$$$ ZINC03849902 -OEChem-08230709453D 50 52 0 0 0 0 0 0 0999 V2000 2.6744 -4.3290 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4069 -3.2999 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -2.4070 1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 -4.0241 2.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -2.4524 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 -3.0443 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1075 -2.2572 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9507 -0.8669 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 -0.2920 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3706 -1.0823 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 1.1710 0.1655 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5545 1.6776 0.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4852 1.8674 -0.1490 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4153 -2.8786 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 -4.0563 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7031 -4.9020 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0249 -4.7852 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9429 -5.7607 -0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5420 -6.8550 -1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 -6.9745 -1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 -6.0001 -1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 -5.8803 -1.9212 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 -4.7585 -1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -4.3890 -1.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4476 -7.8124 -1.8868 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9727 -8.9082 -2.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2365 -5.6521 -0.3794 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5767 -4.5039 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 -3.8131 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5322 -4.9420 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 -4.9651 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4465 -1.6738 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4949 -3.0199 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8465 -1.8910 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2366 -4.6602 2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9708 -4.6370 2.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9224 -3.2909 3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 -4.1130 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 -0.6285 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3104 -2.4046 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3323 -3.9357 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9276 -7.8264 -2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 -6.5223 -2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5782 -8.5344 -3.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1837 -9.4287 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7941 -9.5973 -2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6350 -4.5406 0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9803 -4.4947 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3742 -3.6007 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0099 -0.0925 -0.2498 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 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 38 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 39 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 40 1 0 0 0 0 15 23 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 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 23 24 2 0 0 0 0 25 26 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M CHG 3 11 1 13 -1 50 -1 M END > ZINC03849902 $$$$ ZINC03853904 -OEChem-08230709453D 55 57 0 0 0 0 0 0 0999 V2000 3.2284 0.6308 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 0.8921 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 0.0776 -0.9377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 0.1101 -1.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 0.8727 -2.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 -0.7746 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4647 -2.1272 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 -2.6196 -0.7338 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3945 -1.6370 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4835 -1.7687 0.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6697 -0.3727 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0687 0.8961 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 2.0149 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 1.8688 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 2.9221 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3423 4.1306 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6531 4.2847 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5427 3.2333 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0531 5.4700 -1.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4089 5.5576 -1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 5.1652 -0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 -3.9780 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2866 -4.6007 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6251 -5.9394 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6445 -6.6600 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3258 -6.0427 -1.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9911 -4.7026 -1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3483 -6.8315 -3.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0144 -8.1208 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 -2.9682 -1.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 1.3056 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0656 0.8018 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 -0.4011 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 0.6362 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 1.9457 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0751 1.0673 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4844 0.9306 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 2.8086 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 3.3501 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 4.8126 -2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0782 5.3741 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 6.5531 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 5.1857 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2719 -4.0384 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8745 -6.4243 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7462 -4.2200 -2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3417 -6.7735 -3.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 -6.4186 -3.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1041 -7.8730 -2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0914 -8.2245 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 -8.6356 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7209 -8.5589 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 -2.3187 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 -3.6243 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 -3.5697 -2.6895 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 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 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 29 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > ZINC03853904 $$$$ ZINC03859512 -OEChem-08230709453D 56 58 0 0 0 0 0 0 0999 V2000 11.4592 5.8611 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0209 5.6417 1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5642 6.8061 0.9102 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2956 6.7758 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5111 5.6557 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2061 5.6260 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7023 6.7391 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4911 7.8535 -0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7862 7.8790 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5587 8.9818 -0.4406 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3695 4.4380 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0610 4.5749 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 5.8067 1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 5.4478 1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9001 4.1233 1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0232 3.5322 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 2.3588 0.4534 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 3.4575 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0198 2.9586 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 2.3037 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 2.1491 1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 2.6424 2.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 3.2976 2.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 1.5091 1.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3769 1.3858 3.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 6.3896 1.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9691 7.1427 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9025 7.3208 2.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 8.1735 0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 9.4739 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 10.5206 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8076 4.9730 2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1008 6.0474 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4938 6.7191 2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3793 5.4553 2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9863 4.7837 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 4.8029 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6961 6.7221 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1020 8.7107 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4809 9.6341 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 3.4548 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3736 3.0831 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7653 1.9155 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 2.5183 3.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 3.6852 3.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 0.8566 3.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 0.8286 3.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 2.3782 3.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1151 6.4643 3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 7.3750 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 6.0107 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 9.7450 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 9.4331 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 10.6246 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8761 11.4784 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3621 10.2046 -1.1027 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 11 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 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 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 26 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 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 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 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 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > ZINC03859512 $$$$ ZINC03874600 -OEChem-08230709453D 67 69 0 1 0 0 0 0 0999 V2000 -4.4631 -1.1154 -2.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 -0.5338 -1.6202 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2934 -0.6482 -1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8765 -1.3174 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -1.0640 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 0.4217 0.3739 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5735 1.2425 -0.8667 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8005 0.9698 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9161 0.9588 -1.4995 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0634 1.6566 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8951 1.5232 -2.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2560 1.2896 -3.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2356 1.8386 -5.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9619 1.0486 -6.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8158 1.6200 -7.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4499 1.2323 -7.9696 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3344 0.1491 -7.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 1.6980 -9.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2423 0.9264 -10.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 1.7667 -11.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0796 1.3520 -12.8149 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2387 3.0662 -11.3305 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3523 3.1300 -9.8811 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2838 3.6206 -9.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2385 3.8351 -9.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 1.8488 -7.1961 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5299 3.2965 -5.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 2.7259 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 2.9581 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 2.1517 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 0.7035 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9278 -0.2638 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0961 0.8155 1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 -2.1569 -2.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7129 -0.5456 -3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3896 -1.0576 -2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9897 -2.3907 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5731 -1.0691 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7457 -1.3827 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2405 -1.6406 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1331 1.2682 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8743 2.7295 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9995 1.4688 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6852 2.5924 -2.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1206 1.0176 -3.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4659 0.2205 -3.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0305 1.7953 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8411 -0.0123 -5.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6029 1.2234 -8.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8960 2.7062 -7.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2088 -0.1531 -10.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 4.7612 -9.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 2.8149 -7.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5936 3.8519 -5.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0728 3.4059 -6.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1361 3.6861 -4.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 3.3232 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9119 3.0534 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 2.6497 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 4.0199 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8304 2.5615 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 2.2119 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 -1.2912 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 -0.0351 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0556 1.8963 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 0.5084 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7079 0.3226 2.4754 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 9 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 31 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 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 11 45 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 14 2 0 0 0 0 13 27 1 0 0 0 0 14 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 18 1 0 0 0 0 16 26 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 51 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 23 24 1 0 0 0 0 23 25 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 27 55 1 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 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 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 30 62 1 0 0 0 0 31 32 2 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 M END > ZINC03874600 $$$$ ZINC03927863 -OEChem-08230709453D 56 58 0 0 0 0 0 0 0999 V2000 -10.2180 8.6307 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9564 7.2906 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8458 7.1990 -1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8225 7.1850 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9545 6.1650 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6069 6.4449 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6770 5.3980 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1242 4.0710 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4740 3.8022 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3931 4.8455 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7230 4.5750 0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9568 2.3746 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7537 1.4295 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7924 2.1149 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8143 2.1302 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2376 5.6908 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3418 4.6781 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 4.9608 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 6.1157 0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 3.8544 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4172 2.5281 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 1.4963 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 1.7717 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 3.0943 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6051 4.1327 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6622 3.0565 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0653 1.7763 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 1.4052 -0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6010 8.7059 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9427 9.4448 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5843 8.6959 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3719 6.2444 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5705 8.0132 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2288 7.2743 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1888 7.2502 2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5472 7.9991 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3485 6.2303 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2673 7.4701 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4113 3.2599 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1161 4.5017 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1428 1.6037 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1029 0.3969 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1584 1.6146 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6495 2.7882 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1415 1.0823 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1814 2.2890 2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2190 2.3152 -2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1635 1.0976 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6714 2.8035 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8948 6.7150 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6845 3.6539 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 2.3132 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8498 0.4725 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 5.1562 0.0418 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 5 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 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 16 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 12 1 0 0 0 0 10 11 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 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 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 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 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 56 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 30 1 0 0 0 0 M END > ZINC03927863 $$$$ ZINC03932728 -OEChem-08230709453D 60 63 0 1 0 0 0 0 0999 V2000 -5.1002 0.3069 -2.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3099 -0.6258 -1.5908 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2102 -0.3416 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4176 -2.0559 -2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3080 -2.6776 -2.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1744 -4.0324 -3.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1366 -4.7674 -2.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2424 -4.1457 -1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3762 -2.7801 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5731 -1.8844 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 -2.2181 0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1155 -0.5759 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6491 0.5120 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4102 1.7681 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7405 2.9932 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4587 4.1669 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8462 4.1383 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5159 2.9249 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8077 1.7450 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0198 2.9017 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5013 1.4540 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4665 3.6872 1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6185 3.5402 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5493 5.2990 -0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7397 5.4858 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2345 5.2373 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 6.2234 -1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0215 6.3358 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2536 -6.0441 -3.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3110 -6.1284 -3.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6838 -7.1399 -4.4297 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8958 -4.9191 -3.9737 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6784 -4.7059 -4.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9881 0.2930 -3.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9246 1.3215 -2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2384 -0.0293 -3.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1110 -2.1120 -3.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4399 -4.7124 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7169 0.4575 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 3.0168 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3288 0.8031 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0748 0.9991 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5891 1.4371 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1831 0.8943 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1234 4.7186 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5542 3.6704 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0399 3.2323 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3003 2.9805 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7063 3.5234 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2755 4.5715 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6990 5.6868 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0403 4.5722 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 6.1853 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 4.7773 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3053 6.4004 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 7.1773 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0323 5.6178 -2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 5.8104 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5014 7.2898 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0938 6.5129 1.0226 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 12 1 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 37 1 0 0 0 0 6 32 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 38 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 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 25 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 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > ZINC03932728 $$$$ ZINC03971009 -OEChem-08230709453D 52 55 0 1 0 0 0 0 0999 V2000 -7.1389 1.6644 7.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9808 1.3302 6.2325 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0454 1.6984 6.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8960 -0.1867 6.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6035 -0.5468 5.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 0.2847 4.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2545 1.4031 3.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8306 2.0262 2.2786 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6558 0.7804 1.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 -0.0796 2.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 -1.2058 2.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 -2.0078 3.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0238 -1.3579 1.6943 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 -1.7372 4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 -0.4691 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 0.5641 0.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 -0.6783 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5224 0.3703 -1.4975 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 0.3309 -2.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -0.5702 -2.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 1.3398 -3.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 1.3796 -4.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 0.5489 -4.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 -0.1561 -5.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3617 -0.9340 -6.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -1.0213 -4.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 -0.3224 -3.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 0.4647 -3.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7753 -0.4109 -2.7397 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4227 0.3314 -1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 -1.7900 -5.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2233 1.9866 4.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0709 1.2885 6.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9647 1.1976 8.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2061 2.7453 7.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9085 -0.6762 7.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7506 -0.5260 5.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6105 -1.6066 5.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7484 -0.3283 5.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 -1.6381 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2105 -0.6697 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8269 2.0764 -3.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 2.0220 -5.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 -0.0898 -6.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 -1.4772 -6.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 1.0103 -2.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3711 1.3922 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 -0.0048 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1759 0.1730 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 -1.3195 -5.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 3.0625 4.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2435 1.7873 4.5380 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 32 1 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 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 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 31 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 30 47 1 0 0 0 0 30 48 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 32 52 1 0 0 0 0 M END > ZINC03971009 $$$$ ZINC03971010 -OEChem-08230709453D 52 55 0 1 0 0 0 0 0999 V2000 4.9531 -1.8810 3.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 -1.1618 3.7836 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5256 -0.7315 4.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 -2.1574 3.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 -1.5139 3.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0031 -0.1826 3.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0891 0.4290 2.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 1.9160 1.9434 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 1.7052 2.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 0.4875 3.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 0.0660 3.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 -0.9781 4.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 0.8346 3.1928 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -1.4120 4.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 1.9978 2.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 2.4131 2.0881 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7452 2.8243 2.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3678 4.0010 1.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3558 4.8549 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5067 4.6059 1.4623 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0528 6.0423 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0513 6.8274 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4363 6.3363 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4744 7.1719 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7715 6.7090 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0533 5.4142 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0247 4.5754 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7221 5.0331 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3055 3.3081 -0.8185 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2033 2.5039 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3344 4.9634 0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 -0.0474 2.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0373 -2.3059 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7638 -1.1708 3.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 -2.6789 4.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 -3.0425 4.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4447 -2.4469 2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 -1.3415 5.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 -2.1720 3.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4431 2.2408 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 3.1082 3.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0237 6.3192 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8317 7.8160 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2582 8.1795 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5717 7.3547 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9253 4.3859 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5651 1.5194 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7113 2.9808 -2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4931 2.3982 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8141 5.1221 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 0.7787 3.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -0.4360 1.7563 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 32 1 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 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 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 31 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 30 47 1 0 0 0 0 30 48 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 32 52 1 0 0 0 0 M END > ZINC03971010 $$$$ ZINC04045867 -OEChem-08230709453D 55 56 0 1 0 0 0 0 0999 V2000 0.8327 -2.0138 3.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9263 -0.9938 3.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -0.5998 2.2391 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8141 0.4651 1.5535 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 1.7215 2.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2589 0.8059 -0.1491 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2399 -0.1237 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 1.4031 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 0.5904 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 1.1389 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6619 2.4989 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 3.3116 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.7637 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0205 3.0855 -0.0245 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1626 4.2842 0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9964 2.3694 -0.1601 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1829 1.7485 -0.7846 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 1.2888 -1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 -0.0751 -1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 -0.5261 -2.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9860 0.3779 -3.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8298 1.7361 -3.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9009 2.1941 -2.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0003 -0.1182 -4.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0245 -1.0047 -3.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2919 -0.9288 -5.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 -0.1378 1.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0812 -0.3627 2.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4857 -0.8255 2.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9507 -2.8883 3.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 -2.3144 4.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 -1.5654 3.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9044 -1.4423 3.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8083 -0.1194 4.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 -0.4726 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3657 0.5046 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 4.3745 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 3.3986 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 2.6920 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 -0.7817 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 -1.5862 -3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 2.4394 -3.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 3.2550 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5091 0.7321 -4.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5158 -1.8550 -3.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7581 -1.3635 -4.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5292 -0.4272 -3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5623 -0.2973 -6.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 -1.2876 -6.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7831 -1.7791 -5.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1502 0.5629 3.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 -1.1303 3.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 -1.0779 3.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 -1.7035 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9955 -0.0249 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 37 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 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 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 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC04045867 $$$$ ZINC04059679 -OEChem-08230709453D 61 63 0 1 0 0 0 0 0999 V2000 7.8083 -1.8864 -6.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0572 -0.7946 -5.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5456 -0.7591 -4.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7946 0.3327 -3.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2830 0.3683 -2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5815 1.3880 -1.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8965 1.5514 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7446 0.8462 0.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 2.5426 0.5791 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4639 2.6057 1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8469 3.5585 2.6649 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3233 4.6835 2.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0557 4.7121 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3068 3.5023 -0.0999 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7513 3.8221 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 2.8135 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 2.3158 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 1.6883 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5899 1.5487 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3494 2.0488 -1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5509 2.6799 -1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 1.9069 -3.3350 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5402 2.3462 -4.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 1.3507 -3.5628 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5357 5.8679 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 5.8591 -1.0354 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2679 7.1152 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 7.1632 2.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0563 5.8843 2.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6717 7.2564 1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 8.3809 3.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4003 1.6195 2.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8770 -1.6731 -6.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6226 -2.8523 -6.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4603 -1.9118 -7.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 -1.0081 -5.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2428 0.1712 -6.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6144 -0.5457 -4.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3600 -1.7250 -3.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7258 0.1193 -3.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9802 1.2986 -4.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3518 0.5816 -2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0974 -0.5977 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8052 3.3677 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 2.4214 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4449 1.3037 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1426 3.0695 -2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4070 7.9178 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 7.1025 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 5.8348 3.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7570 5.8889 3.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7886 8.1609 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3548 7.2902 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8977 6.3844 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8895 8.3084 3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6004 8.4124 3.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0243 9.2892 2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4267 1.9717 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 1.5247 3.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2991 0.6488 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4076 0.9279 -1.1458 O 0 5 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 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 32 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 29 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 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 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 61 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 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 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 30 1 0 0 0 0 28 31 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M CHG 3 22 1 24 -1 61 -1 M END > ZINC04059679 $$$$ ZINC04059679 -OEChem-08230709453D 61 63 0 1 0 0 0 0 0999 V2000 7.7966 -1.8915 -6.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.7990 -5.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 -0.7631 -4.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7869 0.3294 -3.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2767 0.3654 -2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5764 1.3858 -1.4897 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8927 1.5496 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7410 0.8442 0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2385 2.5415 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4639 2.6057 1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8493 3.5605 2.6644 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3288 4.6866 2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0602 4.7149 0.7639 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3067 3.5035 -0.0999 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7514 3.8211 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 2.8186 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2374 2.3242 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 1.7003 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 1.5609 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 2.0577 -1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 2.6852 -1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 1.9160 -3.3307 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5330 2.3524 -4.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 1.3630 -3.5571 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5433 5.8718 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 5.8626 -1.0367 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 7.1206 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2449 7.1666 2.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 5.8885 2.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6849 7.2548 1.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9315 8.3861 3.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4003 1.6195 2.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8654 -1.6788 -6.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6109 -2.8571 -6.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4476 -1.9172 -7.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 -1.0120 -5.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2324 0.1665 -6.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6055 -0.5502 -4.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3510 -1.7287 -3.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 0.1165 -3.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9725 1.2950 -4.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3456 0.5782 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0911 -0.6003 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8824 5.2836 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5885 2.4296 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 1.3183 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 3.0722 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4212 7.9222 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 7.1115 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0452 5.8419 3.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7655 5.8916 3.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 8.1584 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3688 7.2872 2.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9077 6.3816 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9075 8.3172 3.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 8.4162 3.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0446 9.2935 2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3420 1.9426 2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 1.5247 3.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2991 0.6488 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3986 0.9436 -1.1394 O 0 5 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 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 29 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 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 61 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 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 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 30 1 0 0 0 0 28 31 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M CHG 3 22 1 24 -1 61 -1 M END > ZINC04059679 $$$$ ZINC04255611 -OEChem-08230709453D 55 57 0 0 0 0 0 0 0999 V2000 4.8392 1.0966 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 1.7368 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 0.9571 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 1.5910 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 2.9164 -0.1215 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 3.6283 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 3.0533 -0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0971 5.0072 -0.2068 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 5.7688 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 5.1980 -0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5701 5.9485 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5843 7.2736 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 7.8486 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 7.1007 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1555 7.6646 0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 9.0347 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7214 8.0096 -0.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8626 7.3540 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 0.8491 -0.0318 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 1.4996 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4663 2.6941 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 3.3349 -0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 2.7855 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 1.5911 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 0.9436 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 -0.2303 1.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4079 -0.7415 1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9732 3.4185 -0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0536 4.6444 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 -0.5167 0.1831 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5175 -1.1945 -0.8251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 -1.0516 1.2773 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2166 0.8733 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5233 1.7802 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 0.1733 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 5.4468 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4070 4.1665 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4623 5.5027 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4522 8.8804 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 9.3592 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 9.1431 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 9.6469 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6990 8.0518 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1308 6.5004 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6285 7.0098 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 -0.1200 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 3.1235 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 4.2648 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4637 1.1637 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7465 -0.0194 2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2020 -0.9152 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1556 -1.6798 2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3491 5.3632 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8078 4.4611 -1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0653 5.0438 -0.7381 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 30 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 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 17 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 40 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 18 43 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 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 28 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 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 > ZINC04255611 $$$$ ZINC04379317 -OEChem-08230709453D 63 65 0 0 0 0 0 0 0999 V2000 2.2878 5.6717 1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 4.2404 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 3.7566 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9127 2.3688 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 2.1691 1.2074 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 3.1980 1.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0503 1.4101 0.7251 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3410 1.7719 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 2.9301 0.7398 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 0.7374 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7097 1.3522 0.2661 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 1.4488 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1708 0.1287 1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2549 -0.0838 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9796 -1.4039 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6233 -1.3578 2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5392 -1.1453 3.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8145 0.1748 3.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2554 1.8290 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6623 1.7125 -1.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5755 2.4938 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6236 2.0142 -1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8541 2.6365 -1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0477 3.7398 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0116 4.2232 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7775 3.6073 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3931 4.4177 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2425 5.8742 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3548 3.6936 -1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9480 4.3737 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2209 5.8403 2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 5.8721 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 6.3379 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 4.2997 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 0.4838 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 0.3441 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 -0.0752 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7487 1.6533 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1749 2.2567 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4561 -0.6933 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9695 0.7382 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7963 -0.1166 -0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2650 -2.2259 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7520 -1.5553 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1396 -2.2982 2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3380 -0.5358 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8245 -1.9673 3.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9978 -1.1124 4.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0421 0.3262 3.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5291 0.9968 3.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4725 1.1557 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6670 2.2641 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1692 5.0849 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9695 3.9856 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8472 5.9055 -2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2156 6.3645 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5574 6.3901 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4620 2.6560 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3279 4.1839 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9595 3.7249 -2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2629 4.8896 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9211 4.8641 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0553 3.3361 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 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 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 19 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 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 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 16 46 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 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 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 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > ZINC04379317 $$$$ ZINC04462394 -OEChem-08230709453D 60 62 0 0 0 0 0 0 0999 V2000 1.7745 9.4942 -3.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 8.0093 -3.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 7.4232 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 5.9384 -1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 5.3523 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8855 3.8897 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 2.9422 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 1.6016 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2215 1.2021 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 2.1635 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 3.5005 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1331 -0.2328 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 -0.9963 -1.3519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -0.6943 0.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9754 -1.9068 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4638 -1.5339 2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2649 -0.3699 2.5583 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 -2.4939 3.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 -2.1487 4.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5283 -0.8412 4.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -1.0418 6.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 -2.3649 6.4227 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5143 -2.9633 5.4504 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4312 0.0167 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6508 0.7030 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9884 1.4455 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9737 2.4976 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7542 1.8113 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 1.0688 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 10.0214 -2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 9.6073 -2.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 9.9117 -4.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 7.4821 -3.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 7.8962 -3.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8254 7.9505 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 7.5364 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 5.4111 -2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 5.8252 -2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 5.8795 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2671 5.4654 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8945 3.2526 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 0.8629 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 1.8612 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 4.2451 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9325 -2.4193 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -2.5662 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 -3.4249 2.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 0.0959 4.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.2842 6.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2383 -0.6929 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 1.4126 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -0.0465 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7955 0.7360 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1448 1.9345 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9266 3.0266 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1666 3.2071 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5613 1.1017 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7436 2.5608 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 0.5798 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 1.7783 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 11 2 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 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 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 14 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 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 47 1 0 0 0 0 19 23 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 24 29 1 0 0 0 0 24 25 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 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 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > ZINC04462394 $$$$ ZINC04465018 -OEChem-08230709453D 52 55 0 1 0 0 0 0 0999 V2000 4.9531 -1.8810 3.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 -1.1618 3.7836 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5256 -0.7315 4.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 -2.1574 3.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 -1.5139 3.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0031 -0.1826 3.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0891 0.4290 2.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 1.9160 1.9434 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 1.7052 2.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 0.4875 3.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 0.0660 3.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 -0.9781 4.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 0.8346 3.1928 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -1.4120 4.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 1.9978 2.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 2.4131 2.0881 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7452 2.8243 2.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3678 4.0010 1.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3558 4.8549 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5067 4.6059 1.4623 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0528 6.0423 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0513 6.8274 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4363 6.3363 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4744 7.1719 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7715 6.7090 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0533 5.4142 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0247 4.5754 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7221 5.0331 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3055 3.3081 -0.8185 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2033 2.5039 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3344 4.9634 0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 -0.0474 2.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0373 -2.3059 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7638 -1.1708 3.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 -2.6789 4.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 -3.0425 4.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4447 -2.4469 2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 -1.3415 5.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 -2.1720 3.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4431 2.2408 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 3.1082 3.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0237 6.3192 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8317 7.8160 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2582 8.1795 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5717 7.3547 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9253 4.3859 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5651 1.5194 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7113 2.9808 -2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4931 2.3982 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8141 5.1221 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 0.7787 3.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -0.4360 1.7563 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 32 1 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 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 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 31 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 30 47 1 0 0 0 0 30 48 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 32 52 1 0 0 0 0 M END > ZINC04465018 $$$$ ZINC04505264 -OEChem-08230709453D 54 56 0 1 0 0 0 0 0999 V2000 -11.9405 -1.0326 2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6757 -1.8455 1.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9068 -2.7388 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3460 -2.7162 3.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5272 -0.9088 1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1313 -0.0010 2.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0773 0.8576 2.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4194 0.8087 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8190 -0.0953 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8694 -0.9578 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2705 1.7450 0.8612 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2809 2.6784 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7147 1.7853 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9081 1.1205 0.5535 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0220 1.6430 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8177 -0.3837 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8034 -1.0517 0.7787 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 -0.9869 0.2813 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 -2.3854 0.2745 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4045 -2.9656 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 -2.2344 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -1.1603 1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 -0.4788 1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 -0.8526 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -1.9152 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 -2.6084 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 -2.2761 -0.3335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5457 -1.5161 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 0.6584 2.6272 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9235 1.2629 2.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 0.9898 3.1302 O 0 5 0 0 0 0 0 0 0 0 0 0 -12.1754 -0.4123 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7711 -1.7101 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7759 -0.3962 3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0057 -3.3179 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7374 -3.4163 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1417 -2.1185 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1814 -2.0798 3.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1767 -3.3936 3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4450 -3.2953 2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6453 0.0373 3.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7680 1.5669 3.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3078 -0.1306 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1785 -1.6673 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 2.7452 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1801 1.1346 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 -0.4528 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -3.9843 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 -0.8646 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -0.3132 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 -0.4723 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6932 -1.5889 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4236 -1.9075 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0974 -3.6476 -0.9777 O 0 5 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 14 1 0 0 0 0 11 13 1 0 0 0 0 13 14 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 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 47 1 0 0 0 0 19 20 2 3 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 29 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 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 28 51 1 0 0 0 0 28 52 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 M CHG 3 29 1 31 -1 54 -1 M END > ZINC04505264 $$$$ ZINC04509234 -OEChem-08230709453D 52 53 0 1 0 0 0 0 0999 V2000 -2.6561 4.8069 1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2199 4.5081 -0.0775 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9392 3.9934 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 5.8033 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 6.1698 -1.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 6.6233 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4226 6.2011 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4831 6.9779 -1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2537 8.1665 -2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 8.5883 -2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 7.8259 -1.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4187 9.0062 -2.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3690 9.1626 -4.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7278 8.3229 -2.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3419 10.3857 -1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9979 3.7241 -0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 2.3833 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 1.8830 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 1.5236 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 2.0976 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 1.3004 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 -0.0854 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -0.6657 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 0.1319 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 -2.1391 0.0401 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1903 -2.6450 0.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 -2.8457 -0.0613 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4484 -0.8913 0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -0.2857 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 5.3954 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8335 3.8700 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 5.3679 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6032 5.2716 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 6.6556 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7891 9.5173 -2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 8.1567 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4237 8.1798 -4.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2117 9.7699 -4.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4364 9.6494 -4.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7632 8.2115 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5705 8.9302 -2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7825 7.3401 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4092 10.8726 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1845 10.9931 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3773 10.2743 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 3.1720 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 1.7463 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 -0.3156 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -1.8546 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9445 0.3905 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 0.2717 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5353 -1.0688 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 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 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 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 28 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 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC04509234 $$$$