59298130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 12 11 5 12 4 5 6 13 7 8 14 15 16 17 18 9 19 10 20 11 21 11 22 23 24 25 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 3 4 5 6 13 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 -4.5084 3.6196 1.3161 -0.1309 2.2798 1.6657 -1.0439 -0.5715 -2.3973 -1.9249 -2.8378 4.5335 1.5246 1.8826 2.2973 1.505 2.7077 1.034 -0.7152 0.1074 -3.0975 -2.255 5.5355 4.6472 4.2199 0.7178 0.0967 -0.7285 -0.3682 0.4942 -1.6172 -1.1876 0.7876 -0.8511 1.1243 0.3049 1.2271 -1.3152 1.2498 0.9602 -1.083 -1.9513 -2.5126 -2.0925 1.439 -1.4995 2.0256 0.9231 1.6602 2.0322 -0.0847 -0.4333 -0.0037 -0.0243 -0.0113 1.2106 -0.6882 0.6205 -0.7077 0.601 -0.0631 -0.4158 -0.9108 -0.7041 0.9832 2.1541 1.1798 1.2288 -1.1924 1.1616 -1.2281 1.1111 -0.7388 0.5847 -1.0903 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0388D15200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.3347 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 17603587413366419629 12119455 92 16226040115315812266 12346645 44 18335138696051985482 12932764 1 18340754988377173185 13214271 11 17821732766553386373 13760787 19 18335135393491465531 13760787 5 18340198588771039815 14911166 2 17846775213576205021 14993402 34 18130784555940875845 15310529 11 18040990692532422787 15342168 16 17459483306485692148 15669948 3 18130776876270513839 15775835 57 18409167705616583132 16945 1 17631999872107561915 170605 34 18335424547669085490 18186145 218 18187364350785756222 19026448 4 17095804300912819463 20279233 1 15068623760188368331 204376 136 17531252802759910482 20645464 45 15068340111842096103 20645476 183 18410570712798159911 20645477 70 18115863006336561507 20871999 31 17845646079353293255 21119208 17 18202568384299597508 21293036 1 18060701684527925221 21499 59 18113619023399836414 23402539 116 18060413634082891884 23559900 14 17775566464427489544 2748010 2 17700389641394575753 3312278 4 18411701019272817763 369184 2 17749668489694090931 449060 50 17821732728004104319 474 4 18113906004503846500 53812653 8 18201157650825374297 7364860 26 18269272370565540322 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 243.84 7.46 1.43 0.91 2.28 0.22 -0.12 -3.31 1.26 0.39 -0.17 0.1 0.19 -0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 480.733 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 148.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 8 5 10 7 3 9 11 6 12 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.18 10 -0.15 11 0.18 12 -0.05 19 0.15 2 -0.9 20 0.15 21 0.15 22 0.15 3 0.14 4 -0.14 5 -0.05 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 cation 1 2 donor 1 6 hydrophobe 6 4 7 8 9 10 11 rings 12 1 0 1 0 0 0 0 1 1