ZINC03807036 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.1094 -0.1337 3.4280 C 0 0 0 0 0 0 -1.4136 -0.6446 3.1527 C 0 0 0 0 0 0 -1.8744 -0.3118 1.9060 C 0 0 0 0 0 0 -0.7120 0.6821 1.0561 S 0 0 0 0 0 0 0.4143 0.5914 2.3875 C 0 0 0 0 0 0 1.7519 1.2449 2.2901 C 0 0 0 0 0 0 2.6735 0.5370 1.2900 C 0 0 0 0 0 0 4.2652 1.3904 1.1179 S 0 0 0 0 0 0 5.1002 0.4424 -0.1292 C 0 0 0 0 0 0 4.6802 0.2345 -1.4009 C 0 0 0 0 0 0 5.4153 -0.5507 -2.2903 N 0 0 0 0 0 0 6.5189 -1.0912 -1.8864 C 0 0 0 0 0 0 6.9974 -0.8962 -0.5881 N 0 0 0 0 0 0 6.3612 -0.1510 0.3426 C 0 0 0 0 0 0 6.8526 -0.0286 1.4664 O 0 0 0 0 0 0 7.3153 -1.8932 -2.6712 N 0 0 0 0 0 0 3.5332 0.7461 -1.9715 N 0 0 0 0 0 0 -3.1470 -0.6645 1.2366 C 0 0 0 0 0 0 -4.0151 -1.2702 1.8663 O 0 0 0 0 0 0 -3.2481 -0.3450 -0.0544 N 0 0 0 0 0 0 -4.2282 -0.7627 -1.0394 C 0 0 1 0 0 0 -5.2505 0.3694 -1.3174 C 0 0 0 0 0 0 -6.1485 0.7356 -0.1105 C 0 0 0 0 0 0 -7.2079 1.7957 -0.4237 C 0 0 0 0 0 0 -6.8426 2.8358 -1.0161 O 0 0 0 0 0 0 -3.3731 -1.1442 -2.2652 C 0 0 0 0 0 0 -3.8070 -2.0231 -3.0406 O 0 0 0 0 0 0 -8.3753 1.5729 -0.0297 O 0 5 0 0 0 0 -2.2452 -0.5925 -2.3677 O 0 5 0 0 0 0 0.3925 -0.3247 4.3644 H 0 0 0 0 0 0 -1.9748 -1.2447 3.8535 H 0 0 0 0 0 0 2.2252 1.2700 3.2719 H 0 0 0 0 0 0 1.6179 2.2843 1.9886 H 0 0 0 0 0 0 2.1865 0.4848 0.3174 H 0 0 0 0 0 0 2.8548 -0.4910 1.6046 H 0 0 0 0 0 0 7.8573 -1.3156 -0.2873 H 0 0 0 0 0 0 7.0347 -2.1134 -3.6160 H 0 0 0 0 0 0 8.1543 -2.3665 -2.3819 H 0 0 0 0 0 0 3.1746 0.3555 -2.8321 H 0 0 0 0 0 0 2.8405 1.2276 -1.4150 H 0 0 0 0 0 0 -2.4303 -0.0254 -0.5677 H 0 0 0 0 0 0 -4.7483 -1.6590 -0.6992 H 0 0 0 0 0 0 -4.7258 1.2607 -1.6638 H 0 0 0 0 0 0 -5.8893 0.0651 -2.1471 H 0 0 0 0 0 0 -6.6481 -0.1589 0.2598 H 0 0 0 0 0 0 -5.5404 1.1144 0.7089 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 M CHG 2 28 -1 29 -1 M END > ZINC03807036 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 21_S_20_26_22_42 > -7.93265 > 0.000141171 > 1 $$$$ ZINC03807039 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.0915 0.9408 2.4871 C 0 0 0 0 0 0 -1.2109 0.4033 2.4592 C 0 0 0 0 0 0 -1.9943 0.4777 1.2868 C 0 0 0 0 0 0 -1.4655 1.1287 0.1485 C 0 0 0 0 0 0 -0.1648 1.6679 0.1743 C 0 0 0 0 0 0 0.6206 1.5705 1.3415 C 0 0 0 0 0 0 2.0330 2.1195 1.3517 C 0 0 0 0 0 0 3.0445 1.0724 0.8734 C 0 0 0 0 0 0 4.7237 1.7551 0.7620 S 0 0 0 0 0 0 5.6058 0.4832 -0.1058 C 0 0 0 0 0 0 6.0668 0.5750 -1.3738 C 0 0 0 0 0 0 6.7102 -0.4952 -1.9976 N 0 0 0 0 0 0 6.8522 -1.6042 -1.3435 C 0 0 0 0 0 0 6.4053 -1.7409 -0.0258 N 0 0 0 0 0 0 5.7929 -0.7552 0.6662 C 0 0 0 0 0 0 5.4558 -0.9426 1.8358 O 0 0 0 0 0 0 7.4422 -2.7349 -1.8598 N 0 0 0 0 0 0 5.9328 1.6767 -2.1907 N 0 0 0 0 0 0 -3.3833 -0.1011 1.2720 C 0 0 0 0 0 0 -4.0423 -0.1733 2.3108 O 0 0 0 0 0 0 -3.7777 -0.5817 0.0938 N 0 0 0 0 0 0 -4.9572 -1.3628 -0.2297 C 0 0 1 0 0 0 -6.0201 -0.4839 -0.9377 C 0 0 0 0 0 0 -6.5998 0.6543 -0.0640 C 0 0 0 0 0 0 -7.6703 1.4827 -0.7767 C 0 0 0 0 0 0 -7.3384 2.0878 -1.8206 O 0 0 0 0 0 0 -4.4161 -2.5054 -1.1087 C 0 0 0 0 0 0 -3.3732 -2.2656 -1.7709 O 0 0 0 0 0 0 -8.8039 1.5356 -0.2484 O 0 5 0 0 0 0 -4.9932 -3.6129 -1.0619 O 0 5 0 0 0 0 0.6799 0.8577 3.3886 H 0 0 0 0 0 0 -1.6174 -0.0814 3.3356 H 0 0 0 0 0 0 -2.0602 1.2121 -0.7514 H 0 0 0 0 0 0 0.2226 2.1478 -0.7122 H 0 0 0 0 0 0 2.2856 2.4543 2.3583 H 0 0 0 0 0 0 2.0743 3.0018 0.7122 H 0 0 0 0 0 0 2.7564 0.7061 -0.1127 H 0 0 0 0 0 0 3.0404 0.2130 1.5446 H 0 0 0 0 0 0 6.5275 -2.6022 0.4752 H 0 0 0 0 0 0 7.7576 -2.7559 -2.8181 H 0 0 0 0 0 0 7.4843 -3.6342 -1.4090 H 0 0 0 0 0 0 6.0517 1.5637 -3.1858 H 0 0 0 0 0 0 5.2956 2.4104 -1.9132 H 0 0 0 0 0 0 -3.1025 -0.7112 -0.6537 H 0 0 0 0 0 0 -5.3811 -1.8039 0.6734 H 0 0 0 0 0 0 -5.5975 -0.0610 -1.8502 H 0 0 0 0 0 0 -6.8400 -1.1244 -1.2645 H 0 0 0 0 0 0 -7.0235 0.2403 0.8503 H 0 0 0 0 0 0 -5.8094 1.3384 0.2394 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 M CHG 2 29 -1 30 -1 M END > ZINC03807039 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 22_S_21_27_23_45 > -9.7231 > 8.98627e-05 > 1 $$$$ ZINC01536966 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -1.7040 1.2270 -2.0226 C 0 0 0 0 0 0 -0.3053 1.0629 -2.0653 C 0 0 0 0 0 0 0.3422 0.2169 -1.1423 C 0 0 0 0 0 0 -0.4300 -0.4755 -0.1834 C 0 0 0 0 0 0 -1.8288 -0.3098 -0.1413 C 0 0 0 0 0 0 -2.4778 0.5550 -1.0523 C 0 0 0 0 0 0 -3.9717 0.7370 -1.0257 C 0 0 0 0 0 0 -4.5815 1.0353 -2.0541 O 0 0 0 0 0 0 -4.5312 0.6355 0.1788 N 0 0 0 0 0 0 -5.8876 0.9520 0.5869 C 0 0 1 0 0 0 -6.7280 -0.3390 0.7602 C 0 0 0 0 0 0 -6.9578 -1.1365 -0.5463 C 0 0 0 0 0 0 -7.8453 -2.3694 -0.3630 C 0 0 0 0 0 0 -7.5004 -3.2147 0.4926 O 0 0 0 0 0 0 -5.7040 1.7537 1.8886 C 0 0 0 0 0 0 -6.5471 2.6331 2.1663 O 0 0 0 0 0 0 1.6836 0.0977 -1.2026 N 0 0 0 0 0 0 2.5370 -0.6653 -0.3080 C 0 0 0 0 0 0 4.0043 -0.2465 -0.4501 C 0 0 0 0 0 0 4.9226 -0.9996 0.5250 C 0 0 0 0 0 0 6.3461 -0.4552 0.5209 C 0 0 0 0 0 0 6.7169 0.6216 1.2619 C 0 0 0 0 0 0 8.0216 1.1162 1.2735 N 0 0 0 0 0 0 8.9188 0.5230 0.5572 C 0 0 0 0 0 0 8.6084 -0.5921 -0.2187 N 0 0 0 0 0 0 7.3737 -1.1331 -0.2898 C 0 0 0 0 0 0 7.1835 -2.1204 -0.9997 O 0 0 0 0 0 0 10.2356 0.9162 0.4853 N 0 0 0 0 0 0 5.8760 1.3567 2.0718 N 0 0 0 0 0 0 -8.8433 -2.4753 -1.1112 O 0 5 0 0 0 0 -4.6639 1.5177 2.5569 O 0 5 0 0 0 0 -2.1950 1.8773 -2.7321 H 0 0 0 0 0 0 0.2588 1.5992 -2.8124 H 0 0 0 0 0 0 0.0288 -1.1408 0.5310 H 0 0 0 0 0 0 -2.4060 -0.8509 0.5960 H 0 0 0 0 0 0 -3.9511 0.6265 1.0128 H 0 0 0 0 0 0 -6.3613 1.6068 -0.1456 H 0 0 0 0 0 0 -6.2592 -0.9858 1.5030 H 0 0 0 0 0 0 -7.6983 -0.0688 1.1785 H 0 0 0 0 0 0 -7.4061 -0.4895 -1.2997 H 0 0 0 0 0 0 -6.0075 -1.4777 -0.9527 H 0 0 0 0 0 0 2.1414 0.5954 -1.9502 H 0 0 0 0 0 0 2.4203 -1.7288 -0.5228 H 0 0 0 0 0 0 2.2113 -0.5072 0.7213 H 0 0 0 0 0 0 4.0873 0.8264 -0.2703 H 0 0 0 0 0 0 4.3438 -0.4188 -1.4724 H 0 0 0 0 0 0 4.9260 -2.0650 0.2901 H 0 0 0 0 0 0 4.5267 -0.9255 1.5379 H 0 0 0 0 0 0 9.3094 -1.0501 -0.7718 H 0 0 0 0 0 0 10.5614 1.7151 1.0090 H 0 0 0 0 0 0 10.9556 0.4804 -0.0668 H 0 0 0 0 0 0 6.1834 2.2279 2.4767 H 0 0 0 0 0 0 4.8742 1.2199 2.0375 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 2 30 -1 31 -1 M END > ZINC01536966 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_9_15_11_37 > -16.9134 > 0.00011688 > 1 $$$$ ZINC03807018 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -0.6717 -1.3957 2.1282 C 0 0 0 0 0 0 -2.0425 -1.5683 1.8503 C 0 0 0 0 0 0 -2.7390 -0.6321 1.0547 C 0 0 0 0 0 0 -2.0439 0.4943 0.5563 C 0 0 0 0 0 0 -0.6736 0.6680 0.8316 C 0 0 0 0 0 0 0.0174 -0.2760 1.6187 C 0 0 0 0 0 0 1.4921 -0.0872 1.9104 C 0 0 0 0 0 0 2.3776 -0.8283 0.8989 C 0 0 0 0 0 0 3.8699 -0.5475 1.1094 C 0 0 0 0 0 0 4.8900 -1.4388 -0.1006 S 0 0 0 0 0 0 6.2715 -0.3606 -0.4029 C 0 0 0 0 0 0 6.6529 0.0798 -1.6236 C 0 0 0 0 0 0 7.7483 0.9291 -1.7881 N 0 0 0 0 0 0 8.4160 1.2948 -0.7411 C 0 0 0 0 0 0 8.0698 0.8550 0.5399 N 0 0 0 0 0 0 7.0300 0.0311 0.7970 C 0 0 0 0 0 0 6.8009 -0.3180 1.9559 O 0 0 0 0 0 0 9.5069 2.1328 -0.7760 N 0 0 0 0 0 0 6.0223 -0.2285 -2.8096 N 0 0 0 0 0 0 -4.2082 -0.8198 0.7851 C 0 0 0 0 0 0 -4.9108 -1.4586 1.5708 O 0 0 0 0 0 0 -4.6392 -0.3176 -0.3711 N 0 0 0 0 0 0 -5.9356 -0.4585 -1.0082 C 0 0 1 0 0 0 -6.7908 0.8196 -0.8095 C 0 0 0 0 0 0 -7.1729 1.1195 0.6601 C 0 0 0 0 0 0 -8.0545 2.3596 0.8199 C 0 0 0 0 0 0 -7.6034 3.4519 0.4084 O 0 0 0 0 0 0 -5.5966 -0.7560 -2.4802 C 0 0 0 0 0 0 -6.3796 -1.4778 -3.1341 O 0 0 0 0 0 0 -9.1589 2.2112 1.3904 O 0 5 0 0 0 0 -4.5044 -0.3041 -2.9121 O 0 5 0 0 0 0 -0.1568 -2.1271 2.7326 H 0 0 0 0 0 0 -2.5725 -2.4237 2.2445 H 0 0 0 0 0 0 -2.5646 1.2320 -0.0395 H 0 0 0 0 0 0 -0.1631 1.5319 0.4328 H 0 0 0 0 0 0 1.7029 -0.4330 2.9230 H 0 0 0 0 0 0 1.7178 0.9799 1.8976 H 0 0 0 0 0 0 2.0967 -0.5277 -0.1116 H 0 0 0 0 0 0 2.1873 -1.9003 0.9636 H 0 0 0 0 0 0 4.1780 -0.8362 2.1148 H 0 0 0 0 0 0 4.0557 0.5223 1.0096 H 0 0 0 0 0 0 8.6000 1.1380 1.3436 H 0 0 0 0 0 0 9.8306 2.5157 -1.6520 H 0 0 0 0 0 0 10.0330 2.4560 0.0189 H 0 0 0 0 0 0 6.2296 0.2869 -3.6511 H 0 0 0 0 0 0 5.1318 -0.7086 -2.7952 H 0 0 0 0 0 0 -3.9747 -0.0165 -1.0777 H 0 0 0 0 0 0 -6.4632 -1.3235 -0.6042 H 0 0 0 0 0 0 -6.2678 1.6794 -1.2304 H 0 0 0 0 0 0 -7.7062 0.7197 -1.3937 H 0 0 0 0 0 0 -7.6884 0.2617 1.0908 H 0 0 0 0 0 0 -6.2779 1.2792 1.2585 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 M CHG 2 30 -1 31 -1 M END > ZINC03807018 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 23_S_22_28_24_48 > -10.2481 > 8.37358e-05 > 1 $$$$ ZINC04617877 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -1.4911 2.5376 -1.2215 C 0 0 0 0 0 0 -0.2482 2.2847 -0.6108 C 0 0 0 0 0 0 -0.1255 1.2487 0.3378 C 0 0 0 0 0 0 -1.2513 0.4624 0.6632 C 0 0 0 0 0 0 -2.5004 0.7013 0.0484 C 0 0 0 0 0 0 -2.6134 1.7542 -0.8895 C 0 0 0 0 0 0 -3.6961 -0.1306 0.4299 C 0 0 0 0 0 0 -3.7496 -0.6783 1.5327 O 0 0 0 0 0 0 -4.6142 -0.2737 -0.5249 N 0 0 0 0 0 0 -5.7916 -1.1220 -0.5491 C 0 0 1 0 0 0 -7.0716 -0.3026 -0.2409 C 0 0 0 0 0 0 -7.1273 0.2985 1.1843 C 0 0 0 0 0 0 -8.4239 1.0562 1.4774 C 0 0 0 0 0 0 -8.7215 2.0138 0.7288 O 0 0 0 0 0 0 -5.7743 -1.7426 -1.9580 C 0 0 0 0 0 0 -5.2114 -1.0745 -2.8639 O 0 0 0 0 0 0 1.2087 0.9815 1.0046 C 0 0 0 0 0 0 2.1080 0.0729 0.1545 C 0 0 0 0 0 0 3.5014 -0.1118 0.7673 C 0 0 0 0 0 0 4.5574 -1.1505 -0.2849 S 0 0 0 0 0 0 6.1996 -0.4978 -0.0764 C 0 0 0 0 0 0 7.0156 -0.1321 -1.0915 C 0 0 0 0 0 0 8.2994 0.3650 -0.8602 N 0 0 0 0 0 0 8.7168 0.4662 0.3613 C 0 0 0 0 0 0 7.9167 0.0883 1.4432 N 0 0 0 0 0 0 6.6643 -0.4032 1.3180 C 0 0 0 0 0 0 6.0331 -0.7214 2.3260 O 0 0 0 0 0 0 9.9579 0.9434 0.7156 N 0 0 0 0 0 0 6.6897 -0.1927 -2.4291 N 0 0 0 0 0 0 -9.0882 0.6956 2.4753 O 0 5 0 0 0 0 -6.2512 -2.8881 -2.1067 O 0 5 0 0 0 0 -1.5922 3.3333 -1.9443 H 0 0 0 0 0 0 0.6068 2.8900 -0.8711 H 0 0 0 0 0 0 -1.1710 -0.3343 1.3894 H 0 0 0 0 0 0 -3.5665 1.9650 -1.3559 H 0 0 0 0 0 0 -4.4070 0.0000 -1.4808 H 0 0 0 0 0 0 -5.6879 -1.9318 0.1744 H 0 0 0 0 0 0 -7.1807 0.4963 -0.9756 H 0 0 0 0 0 0 -7.9394 -0.9482 -0.3804 H 0 0 0 0 0 0 -7.0057 -0.4921 1.9240 H 0 0 0 0 0 0 -6.3045 0.9953 1.3333 H 0 0 0 0 0 0 1.0372 0.5314 1.9835 H 0 0 0 0 0 0 1.7015 1.9367 1.1887 H 0 0 0 0 0 0 2.2102 0.4994 -0.8440 H 0 0 0 0 0 0 1.6261 -0.8975 0.0257 H 0 0 0 0 0 0 3.4283 -0.5644 1.7569 H 0 0 0 0 0 0 3.9755 0.8620 0.8920 H 0 0 0 0 0 0 8.2530 0.1619 2.3860 H 0 0 0 0 0 0 10.6120 1.2473 0.0099 H 0 0 0 0 0 0 10.3085 1.0429 1.6540 H 0 0 0 0 0 0 7.3122 0.1434 -3.1470 H 0 0 0 0 0 0 5.7735 -0.5022 -2.7262 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M CHG 2 30 -1 31 -1 M END > ZINC04617877 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_9_15_11_37 > -9.59582 > 0.000121677 > 1 $$$$ ZINC04617875 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -0.2170 -0.6672 1.8866 C 0 0 0 0 0 0 -1.5719 -1.0476 1.8222 C 0 0 0 0 0 0 -2.4720 -0.3636 0.9762 C 0 0 0 0 0 0 -1.9962 0.7237 0.2064 C 0 0 0 0 0 0 -0.6412 1.1056 0.2691 C 0 0 0 0 0 0 0.2531 0.4119 1.1101 C 0 0 0 0 0 0 1.7108 0.8208 1.1787 C 0 0 0 0 0 0 2.5526 0.1388 0.0909 C 0 0 0 0 0 0 4.0543 0.4211 0.2439 C 0 0 0 0 0 0 4.8975 -0.2541 -0.8501 C 0 0 0 0 0 0 6.3936 -0.1315 -0.5870 C 0 0 0 0 0 0 7.0782 -1.0272 0.1716 C 0 0 0 0 0 0 8.4507 -0.9271 0.4030 N 0 0 0 0 0 0 9.1023 0.0523 -0.1325 C 0 0 0 0 0 0 8.4635 1.0008 -0.9285 N 0 0 0 0 0 0 7.1413 0.9814 -1.1993 C 0 0 0 0 0 0 6.6546 1.8595 -1.9107 O 0 0 0 0 0 0 10.4542 0.2583 0.0211 N 0 0 0 0 0 0 6.5243 -2.1202 0.8053 N 0 0 0 0 0 0 -3.9211 -0.7703 0.9395 C 0 0 0 0 0 0 -4.4357 -1.3303 1.9094 O 0 0 0 0 0 0 -4.5435 -0.5515 -0.2179 N 0 0 0 0 0 0 -5.8646 -0.9794 -0.6417 C 0 0 1 0 0 0 -6.8832 0.1855 -0.5442 C 0 0 0 0 0 0 -7.1486 0.6912 0.8946 C 0 0 0 0 0 0 -8.2120 1.7889 0.9730 C 0 0 0 0 0 0 -8.0485 2.8120 0.2712 O 0 0 0 0 0 0 -5.6472 -1.4996 -2.0742 C 0 0 0 0 0 0 -6.3777 -2.4268 -2.4847 O 0 0 0 0 0 0 -9.1627 1.6123 1.7680 O 0 5 0 0 0 0 -4.6892 -0.9994 -2.7188 O 0 5 0 0 0 0 0.4545 -1.2083 2.5357 H 0 0 0 0 0 0 -1.9332 -1.8707 2.4222 H 0 0 0 0 0 0 -2.6745 1.2709 -0.4345 H 0 0 0 0 0 0 -0.2980 1.9340 -0.3327 H 0 0 0 0 0 0 2.0977 0.5714 2.1673 H 0 0 0 0 0 0 1.7822 1.9053 1.0866 H 0 0 0 0 0 0 2.2070 0.4640 -0.8916 H 0 0 0 0 0 0 2.3831 -0.9381 0.1327 H 0 0 0 0 0 0 4.3839 0.0750 1.2244 H 0 0 0 0 0 0 4.2298 1.4978 0.2222 H 0 0 0 0 0 0 4.6555 0.1697 -1.8261 H 0 0 0 0 0 0 4.6389 -1.3106 -0.9206 H 0 0 0 0 0 0 8.9737 1.7592 -1.3432 H 0 0 0 0 0 0 11.0102 -0.3718 0.5798 H 0 0 0 0 0 0 10.9875 1.0124 -0.3794 H 0 0 0 0 0 0 7.0693 -2.6956 1.4288 H 0 0 0 0 0 0 5.5246 -2.2709 0.8141 H 0 0 0 0 0 0 -4.0116 -0.3080 -1.0482 H 0 0 0 0 0 0 -6.2035 -1.8175 -0.0312 H 0 0 0 0 0 0 -6.5498 1.0176 -1.1657 H 0 0 0 0 0 0 -7.8286 -0.1425 -0.9779 H 0 0 0 0 0 0 -7.4557 -0.1410 1.5272 H 0 0 0 0 0 0 -6.2347 1.0929 1.3283 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 M CHG 2 30 -1 31 -1 M END > ZINC04617875 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 23_S_22_28_24_50 > -9.15546 > 7.93797e-05 > 1 $$$$ ZINC03806973 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.6446 0.9360 2.4004 C 0 0 0 0 0 0 1.9967 1.3332 2.1801 C 0 0 0 0 0 0 2.4975 0.9009 0.9812 C 0 0 0 0 0 0 1.2866 0.0253 0.0717 S 0 0 0 0 0 0 0.1187 0.2142 1.3588 C 0 0 0 0 0 0 -1.2518 -0.3628 1.2456 C 0 0 0 0 0 0 -2.2437 0.5819 0.5464 C 0 0 0 0 0 0 -3.6544 -0.0112 0.3607 C 0 0 2 0 0 0 -4.5322 0.9055 -0.5294 C 0 0 0 0 0 0 -5.9860 0.4498 -0.5531 C 0 0 0 0 0 0 -6.8779 0.8546 -1.6483 C 0 0 0 0 0 0 -6.5675 1.5935 -2.5819 O 0 0 0 0 0 0 -8.1306 0.3537 -1.5732 N 0 0 0 0 0 0 -8.5741 -0.4714 -0.5379 C 0 0 0 0 0 0 -7.7951 -0.8143 0.4356 N 0 0 0 0 0 0 -6.4805 -0.3482 0.4235 C 0 0 0 0 0 0 -5.7206 -0.7745 1.4939 N 0 0 0 0 0 0 -4.3582 -0.3076 1.7070 C 0 0 0 0 0 0 -9.8864 -0.8691 -0.6534 N 0 0 0 0 0 0 3.8341 1.1060 0.3863 C 0 0 0 0 0 0 4.5079 2.0782 0.7302 O 0 0 0 0 0 0 4.2525 0.1721 -0.4695 N 0 0 0 0 0 0 5.4691 0.1316 -1.2625 C 0 0 1 0 0 0 6.5313 -0.7958 -0.6126 C 0 0 0 0 0 0 6.9632 -0.3959 0.8206 C 0 0 0 0 0 0 8.0429 -1.3023 1.4174 C 0 0 0 0 0 0 9.1102 -1.4424 0.7794 O 0 0 0 0 0 0 5.0004 -0.3351 -2.6537 C 0 0 0 0 0 0 3.9860 -1.0792 -2.6877 O 0 0 0 0 0 0 7.8060 -1.8198 2.5329 O 0 5 0 0 0 0 5.5975 0.1025 -3.6610 O 0 5 0 0 0 0 0.1161 1.1910 3.3062 H 0 0 0 0 0 0 2.5709 1.9063 2.8929 H 0 0 0 0 0 0 -1.6062 -0.6176 2.2436 H 0 0 0 0 0 0 -1.1953 -1.3036 0.6960 H 0 0 0 0 0 0 -1.8373 0.8383 -0.4335 H 0 0 0 0 0 0 -2.3058 1.5196 1.1000 H 0 0 0 0 0 0 -3.5471 -0.9606 -0.1675 H 0 0 0 0 0 0 -4.5110 1.9320 -0.1635 H 0 0 0 0 0 0 -4.1369 0.9227 -1.5461 H 0 0 0 0 0 0 -8.7430 0.6207 -2.3221 H 0 0 0 0 0 0 -6.1320 -1.3892 2.1806 H 0 0 0 0 0 0 -4.3885 0.5916 2.3235 H 0 0 0 0 0 0 -3.8151 -1.0667 2.2698 H 0 0 0 0 0 0 -10.5094 -0.6412 -1.4104 H 0 0 0 0 0 0 -10.3007 -1.4787 0.0359 H 0 0 0 0 0 0 3.6082 -0.5168 -0.8456 H 0 0 0 0 0 0 5.8778 1.1375 -1.3668 H 0 0 0 0 0 0 6.1575 -1.8199 -0.5978 H 0 0 0 0 0 0 7.4127 -0.8158 -1.2550 H 0 0 0 0 0 0 7.3435 0.6243 0.8207 H 0 0 0 0 0 0 6.1040 -0.4086 1.4893 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 M CHG 2 30 -1 31 -1 M END > ZINC03806973 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 8_R_18_9_7_38 > 23_S_22_28_24_48 > -4.72139 > 7.505e-05 > 1 $$$$ ZINC03806979 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 1.1917 -2.8353 1.3702 C 0 0 0 0 0 0 2.4995 -3.5107 0.9190 C 0 0 0 0 0 0 3.3018 -2.6264 -0.0614 C 0 0 0 0 0 0 2.3993 -2.2484 -1.2629 C 0 0 0 0 0 0 1.0638 -1.6058 -0.8386 C 0 0 0 0 0 0 0.2837 -2.4676 0.1782 C 0 0 0 0 0 0 -0.9819 -1.7448 0.6817 C 0 0 0 0 0 0 -2.0787 -1.5644 -0.3850 C 0 0 0 0 0 0 -3.3202 -0.8127 0.1313 C 0 0 2 0 0 0 -4.5126 -0.9621 -0.8472 C 0 0 0 0 0 0 -5.6715 -0.0450 -0.4761 C 0 0 0 0 0 0 -5.4749 1.0412 0.3094 C 0 0 0 0 0 0 -6.5011 1.9125 0.6752 N 0 0 0 0 0 0 -7.6932 1.6720 0.2389 C 0 0 0 0 0 0 -7.9659 0.5695 -0.5736 N 0 0 0 0 0 0 -7.0285 -0.3212 -0.9667 C 0 0 0 0 0 0 -7.3469 -1.2728 -1.6808 O 0 0 0 0 0 0 -8.7893 2.4547 0.5210 N 0 0 0 0 0 0 -4.2349 1.3849 0.8089 N 0 0 0 0 0 0 -3.0230 0.6811 0.4123 C 0 0 0 0 0 0 3.9994 -1.4449 0.6513 C 0 0 0 0 0 0 4.6455 -1.6644 1.6769 O 0 0 0 0 0 0 3.8656 -0.2299 0.1165 N 0 0 0 0 0 0 4.3000 1.0539 0.6399 C 0 0 1 0 0 0 5.5447 1.5684 -0.1302 C 0 0 0 0 0 0 6.7806 0.6377 -0.0629 C 0 0 0 0 0 0 7.9977 1.1802 -0.8148 C 0 0 0 0 0 0 8.4666 2.2815 -0.4503 O 0 0 0 0 0 0 3.0644 1.9612 0.4888 C 0 0 0 0 0 0 2.3238 1.7459 -0.5050 O 0 0 0 0 0 0 8.4738 0.4675 -1.7277 O 0 5 0 0 0 0 2.8200 2.7917 1.3906 O 0 5 0 0 0 0 0.6616 -3.4963 2.0558 H 0 0 0 0 0 0 1.4302 -1.9349 1.9403 H 0 0 0 0 0 0 2.2725 -4.4632 0.4410 H 0 0 0 0 0 0 3.1066 -3.7520 1.7928 H 0 0 0 0 0 0 4.1277 -3.2234 -0.4492 H 0 0 0 0 0 0 2.9296 -1.5837 -1.9472 H 0 0 0 0 0 0 2.1901 -3.1488 -1.8397 H 0 0 0 0 0 0 0.4676 -1.4265 -1.7321 H 0 0 0 0 0 0 1.2468 -0.6206 -0.4080 H 0 0 0 0 0 0 -0.0152 -3.3945 -0.3127 H 0 0 0 0 0 0 -1.4034 -2.3014 1.5192 H 0 0 0 0 0 0 -0.6855 -0.7759 1.0862 H 0 0 0 0 0 0 -1.6832 -1.0318 -1.2498 H 0 0 0 0 0 0 -2.3745 -2.5502 -0.7449 H 0 0 0 0 0 0 -3.6227 -1.2693 1.0751 H 0 0 0 0 0 0 -4.2049 -0.7113 -1.8625 H 0 0 0 0 0 0 -4.8537 -1.9977 -0.8629 H 0 0 0 0 0 0 -8.8951 0.3906 -0.9064 H 0 0 0 0 0 0 -9.7268 2.3105 0.1860 H 0 0 0 0 0 0 -8.6891 3.2808 1.0927 H 0 0 0 0 0 0 -4.1188 2.2547 1.3093 H 0 0 0 0 0 0 -2.2784 0.7909 1.2014 H 0 0 0 0 0 0 -2.6110 1.1617 -0.4765 H 0 0 0 0 0 0 3.1739 -0.0637 -0.6065 H 0 0 0 0 0 0 4.5323 0.9706 1.7025 H 0 0 0 0 0 0 5.2818 1.7364 -1.1751 H 0 0 0 0 0 0 5.8183 2.5479 0.2642 H 0 0 0 0 0 0 7.0682 0.4789 0.9752 H 0 0 0 0 0 0 6.5380 -0.3418 -0.4724 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 M CHG 2 31 -1 32 -1 M END > ZINC03806979 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_20_10_8_47 > 24_S_23_29_25_57 > -2.51216 > 0.000106026 > 1 $$$$