20632944 -OEChem-04252403533D 47 49 0 0 0 0 0 0 0999 V2000 3.3727 -0.1132 0.6265 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2866 -0.5444 1.7822 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0963 0.8909 -1.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7207 -1.0601 -0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 0.3608 1.0301 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -1.5031 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2421 -0.4306 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 -0.2143 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4485 -2.6009 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 -1.3687 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7135 -3.7900 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1935 0.4710 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2928 1.5476 1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6332 -0.1562 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 1.6161 1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 2.1827 2.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 -4.8929 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4228 0.6610 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 1.1346 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 0.9023 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1171 0.7568 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 1.8963 -2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4839 1.6638 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8720 2.1609 -1.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 0.0638 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3381 0.3659 -1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4033 -2.2297 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 -2.9556 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 -2.0407 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 -4.2008 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 -3.4476 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 1.9256 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 2.1514 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8197 3.1054 2.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9779 -5.2832 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4873 -4.5229 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 -5.7212 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 0.9520 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2510 0.5291 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 1.6690 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5442 0.9959 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0483 2.2837 -3.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5335 1.8701 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4451 2.7540 -2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8002 1.1202 -2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0108 0.1580 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1637 -0.5389 -2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 25 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 34 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 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 20632944 > 0.8 > 1 37 27 44 59 112 99 74 116 32 113 107 67 110 18 43 45 105 60 7 46 101 92 95 68 106 96 17 19 48 58 97 108 75 57 2 11 40 81 100 78 80 93 83 90 87 24 82 15 76 39 79 13 72 54 84 94 62 65 6 98 71 102 70 53 14 10 35 42 85 51 52 91 50 9 21 64 34 3 5 30 109 103 16 12 36 38 104 115 114 26 49 55 41 28 33 86 77 73 23 111 20 31 61 25 56 22 66 63 47 69 8 4 89 88 29 > 33 1 -0.36 10 -0.15 12 0.12 13 -0.18 14 0.57 15 -0.15 16 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 0.34 22 -0.15 23 -0.15 24 -0.15 25 0.66 26 0.28 29 0.15 3 -0.43 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 5 0.33 6 -0.18 7 -0.24 8 -0.2 9 0.18 > 8 > 8 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 cation 5 5 6 7 8 10 rings 6 18 19 20 22 23 24 rings 6 5 8 12 13 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 013AD57000000001 > 65.2661 > 40.702 > 10165383 225 18410300186083294649 105312 117 18409727352613618734 10693767 8 17345458298218410647 107951 10 17821732714956335475 11578080 2 18267295624789719376 11991303 11 18334855035053713143 12403259 415 18340479045624555049 12596602 18 15213298578577853297 12730499 353 18267007377239718501 12788726 201 17774445954345764864 12892183 10 13552027708380589557 12895836 83 18187081763064746084 12895837 130 17604444010740628908 13140716 1 17916872459791067370 13149001 5 18058998605509653209 13540713 4 17915169350707660010 13690498 29 18195816390921095126 13911987 19 18341050718550727847 14341114 328 15791728581380263412 14347329 18 18189045417512015864 14739800 52 16660351585387294140 15163728 17 18044095653203258453 15183329 4 18337958896460060620 15209294 21 15068341185552596432 15880784 105 14405186154034829194 17980427 23 17167865236604226631 19784866 240 14908177560159840356 19958102 18 18269283365971403878 20642791 268 14707494633670753375 21033648 29 18338220618539461297 21304303 282 13649382530943191831 21307412 95 17846792797246083998 21344244 181 17202182179670475007 21521239 73 16916487229776336021 21637258 2 13829839189192715924 21756936 100 17022903479971837272 22224240 67 13190346772368897113 23402539 116 17489594420159915536 23559900 14 18060137687393963424 23569914 2 16736879875255534748 23569943 247 16557359132669598366 24180151 248 17688596373779826397 2838139 119 17603862282768228572 3729539 64 18198902513521829062 4015057 19 16988555853464295360 4058900 60 18194122919875792097 4098825 35 17386007231158422234 44802255 64 18187094948735891718 57527585 21 17827044378832549949 58779409 8 18339067285584770831 59755656 520 18130798854119295083 7399639 24 17120274258021284376 7808743 9 17313378985900892709 > 506.61 13.01 3.66 1.98 20.87 6.28 0.18 -5.98 9.99 -5.05 0.45 0.23 -1.55 1.68 > 1092.116 > 279.9 > 2 5 10 $$$$