24792611 -OEChem-05092417173D 68 73 0 1 0 0 0 0 0999 V2000 2.7869 5.3290 -1.6055 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9097 -2.4890 -0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 0.2488 1.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 -2.5910 0.6437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 2.0315 1.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0233 0.0367 -2.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 0.2981 1.7353 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7273 -1.1603 0.0831 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 -0.2624 0.7326 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3325 -1.1222 1.9467 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0956 -1.5609 1.6944 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9607 -0.3487 2.1358 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0190 0.8921 2.0646 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5168 -1.8009 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -1.4470 3.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 -0.3738 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4826 -1.4470 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 0.8365 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 -1.2769 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 2.0070 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -2.7228 -1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 -0.7594 -2.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1471 -2.9095 3.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 -2.8793 -2.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5548 -0.9197 -3.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 -0.1864 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0144 -2.3608 -3.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 3.0323 1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 2.0088 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6839 4.0593 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 3.0359 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3221 -1.2468 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 0.9485 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 4.0611 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5334 -1.1721 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9363 1.0231 -1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8404 -0.0372 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2731 1.2256 -2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3803 -2.4601 2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 -0.4926 3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 1.3022 3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -1.1946 4.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 -0.8434 3.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4216 -0.6527 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5973 -3.0447 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 -3.4076 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 0.2991 -2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 -1.2832 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1062 -3.1406 3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 -3.1569 4.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3838 -3.5776 3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 -2.3317 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0426 -3.9343 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 -0.6026 -4.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4301 -0.2590 -3.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6434 -2.4255 -4.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -3.0005 -3.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 3.0396 2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 1.2069 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3169 4.8513 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 3.0192 -2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1315 -2.1315 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0349 1.7790 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2373 -1.9978 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1082 1.9298 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3254 2.1062 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5478 1.3505 -3.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2575 1.1134 -3.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 13 20 1 0 0 0 0 13 41 1 0 0 0 0 15 23 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 34 2 0 0 0 0 30 60 1 0 0 0 0 31 34 1 0 0 0 0 31 61 1 0 0 0 0 32 35 1 0 0 0 0 32 62 1 0 0 0 0 33 36 2 0 0 0 0 33 63 1 0 0 0 0 35 37 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > 24792611 > 1 > 1 4 2 3 6 5 > 39 1 -0.18 10 0.36 11 0.06 12 0.06 13 0.44 14 0.57 16 0.57 17 0.57 18 0.69 19 0.3 2 -0.57 20 -0.14 26 0.12 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.18 35 -0.15 36 -0.15 37 0.08 38 0.28 4 -0.57 5 -0.57 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.66 8 -0.42 9 -0.24 > 6.8 > 12 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 7 10 11 12 13 rings 5 7 9 10 17 18 rings 5 8 11 12 14 16 rings 6 19 21 22 24 25 27 rings 6 20 28 29 30 31 34 rings 6 26 32 33 35 36 37 rings > 38 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017A4E2300000001 > 126.0216 > 61.602 > 10556698 54 18115012014586324381 10930396 42 18193528170623160050 10985338 15 17896052095060157155 11115154 58 17988362564464855425 11477941 20 17476133048478651420 11578080 2 17241895483140347652 11763715 3 16557650580907717714 11966995 178 18263348237103140509 12047536 79 8069766082930672615 12160290 23 17404053343759113978 12166972 35 17489590026408281343 12788726 201 17614588955284656016 12988421 55 8068600475739617038 13149001 5 18261409848481825154 133893 2 17844276066485050186 14068700 675 16486695744876188862 15064981 113 17979372072659919380 15336146 87 17749380469983651013 15439362 3 17896586457221418392 15775530 1 17972622118587541570 15799311 1 16629396038625202903 15803439 3 17625831835241107804 17909252 39 17988921201796052345 19315092 285 16271925957143189678 19438510 23 14273754957049293222 20775438 99 18128803326140369591 21716022 299 17275386507973719376 22149856 69 18268706281824248867 22182313 1 17899999397000053515 23559900 14 18343297072541385431 26353 1 18126029103916249764 3388396 114 18051169993359402460 376196 1 17905586045899210281 4017518 198 17701544138070070276 4066623 53 18264483988999892796 4112364 45 12829491471385341269 44802255 64 17328604220191180060 46194498 28 18339080509820671831 469060 322 17628381293436184590 5081480 168 18265074516516334561 513532 50 18337380629999153933 5223283 242 18269840818240169807 6523845 18 17677352571007014697 70251023 43 18129682849447642291 7288768 16 12036603993037602462 > 739.6 11.49 4.93 3.8 22.74 6.4 1.23 -0.85 13.7 -7.07 0.83 -1.85 -2.57 4.21 > 1627.33 > 402.1 > 2 5 10 $$$$