53301262 -OEChem-05092410593D 52 55 0 1 0 0 0 0 0999 V2000 -2.5679 1.7995 -1.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 -0.3538 -1.8299 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -3.4039 0.8308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 -1.7375 -0.7475 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 0.5699 -0.3387 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3779 -0.3158 -1.0461 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0392 1.9892 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 0.3362 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 1.6602 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 0.0663 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 0.5886 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 -1.2393 1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 -2.6678 -1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 -2.2208 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 -0.1717 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 2.4995 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 0.8927 1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 1.9886 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 -1.6752 2.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 -3.4856 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -3.5689 -2.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9932 0.6619 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 0.4551 3.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5706 -0.8255 3.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 2.8603 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 1.9553 -1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3407 3.3426 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 -0.1741 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 2.5069 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 2.6489 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 -2.0913 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 -1.1603 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 3.5266 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 1.8956 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 -2.6814 3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 -3.7747 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5676 -4.4209 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 -2.9848 -0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2845 -4.1983 -3.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -4.2377 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4129 -2.9731 -2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 0.2741 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4416 1.1151 3.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 -1.1701 4.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3252 3.3483 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5263 3.6330 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6366 2.2776 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5125 1.2031 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5955 1.8226 -2.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2771 3.4964 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 4.1057 -1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5221 3.4963 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 26 1 0 0 0 0 2 11 2 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 31 1 0 0 0 0 15 22 2 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 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 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 53301262 > 0.8 > 1 3 6 4 5 2 7 > 31 1 -0.43 10 -0.14 11 0.66 12 0.09 13 0.3 14 0.54 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.28 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.66 42 0.15 43 0.15 44 0.15 5 0.2 6 0.44 7 0.14 8 -0.14 9 -0.14 > 4.4 > 7 1 2 acceptor 1 3 acceptor 3 13 20 21 hydrophobe 5 5 6 7 8 9 rings 6 10 12 17 19 23 24 rings 6 4 5 6 10 12 14 rings 6 8 9 15 16 18 22 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D500E00000001 > 84.1114 > 35.826 > 11007060 377 17398373713731775112 11421498 54 17203611476267221839 11578080 2 17247003620335774053 11582403 64 18043223817464737125 11640471 11 16341760304093491776 12156800 1 17479122812855485738 12716301 132 16879944900570823851 12788726 201 17830988575547305134 13009979 54 16483593919895561047 133893 2 17843982363715309990 14817 1 14667038962061530051 15664445 248 17475498487844536255 16945 1 17754426007371165732 17980427 23 17326371060344635627 17980427 26 17341856319437004776 1813 80 12966555534463495165 20567600 347 17749940082151545981 20600515 1 17118047760102643478 20691752 17 16812654608499555092 21120745 212 15447176482647400787 22956985 138 14781503766696846849 23419403 2 17902264167683556763 23598288 3 17605002592453898604 238 59 18269556044195748036 244849 19 18044958778700526489 2748010 2 17972348172709384530 298252 57 18265310937148934357 376196 1 18189317014048193253 394222 165 18265875987325318163 427121 178 17024031445821609973 469060 322 16537066975500900248 57527295 17 17396148937112635797 70251023 43 17405433200154471599 9981440 41 18338782525010884976 > 533.06 5.82 4.36 3.02 3.96 2.42 -2.86 -7.68 1.25 0.24 2.41 -3.6 1.09 2.54 > 1171.286 > 289.2 > 2 5 10 $$$$