63020488 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 26 27 28 29 30 31 32 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 11 11 11 12 12 12 13 14 15 15 15 10 14 9 29 9 13 14 6 7 8 9 10 16 17 11 18 19 12 20 21 13 22 23 24 25 26 27 28 15 30 31 32 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 26 27 28 29 30 31 32 -2.1606 1.7915 1.4137 -2.9732 1.4907 0.3274 2.848 1.2234 1.5485 -1.0674 4.0948 1.1334 -1.6735 -3.3342 -4.6624 0.5246 0.3415 2.9946 2.8 0.3001 2.0089 4.2023 4.074 4.988 0.3674 0.8893 2.09 -1.213 1.831 -4.5732 -5.173 -5.2974 1.2553 -2.2117 -1.4355 -1.1508 0.1956 0.24 0.481 1.24 -1.2097 -0.0342 0.4607 2.6961 -1.2332 0.1128 0.5937 -0.5126 1.198 -0.2644 1.4491 0.9853 1.1676 -0.4943 1.264 0.606 2.8656 3.3289 3.0476 -2.2077 -3.0867 1.2623 1.1288 -0.248 -0.4158 -0.4246 1.6565 0.0671 -0.1808 -1.2263 -0.9013 0.9482 0.4593 -0.7047 -0.0179 0.5014 -0.393 0.0966 0.5354 -2.0035 -1.7616 -1.6941 -1.4142 1.4834 1.7114 0.5045 0.7236 -0.6345 -0.2564 1.3615 0.1038 -0.4853 0.0169 1.3977 -0.2718 0.8308 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C19DC800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 24.44 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18187927326340312609 10980938 120 18411135814128964215 12251169 10 18342460357082616573 12500047 106 18261105284193460445 12932764 1 18408594877597025421 13221675 6 18412826897514724941 14144814 61 18341612590530674293 14252887 29 16081378431770502153 15375462 189 18333726901288362849 15775835 57 18409453587472261123 16945 1 18340755022557563581 18186145 218 18336545014700989300 19784866 9 18333447625767541264 201361 129 18334861588851442472 20233049 118 18341897367942097036 20279233 1 16298104281244585671 20559304 39 18340767052987780377 20645477 70 18042393660943626119 21041028 32 18195241110031605514 21524375 3 17551493870929346192 22445834 79 18334010588637538779 23380061 451 18410295783098192597 23402539 116 18131063866596785580 23558518 356 17833262404401375262 2748010 2 18124865764141139204 31174 14 18410571795356875381 53812653 166 18411980286409406884 7364860 26 18413388726413110246 74978 22 18201715189209615007 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 295.82 6.53 2.02 1.09 4.03 0.34 -0.11 0.66 -0.51 -0.79 -0.39 -0.36 -0.08 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 579.096 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 181 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 58 53 44 56 72 31 59 67 45 79 62 51 68 15 6 19 43 5 47 71 57 78 22 46 8 28 81 69 70 48 66 13 30 54 74 76 39 50 41 75 52 73 63 14 11 18 64 77 49 80 4 55 24 65 40 27 20 23 16 60 9 3 17 26 33 42 29 10 36 37 38 34 12 32 21 35 2 25 7 61 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 13 1 -0.08 10 -0.14 13 0.08 14 0.2 15 0.18 2 -0.65 28 0.15 29 0.5 3 -0.57 4 -0.57 5 0.06 6 0.18 9 0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 11 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 9 anion 4 5 6 7 8 hydrophobe 5 1 4 10 13 14 rings 15 0 0 0 0 0 0 0 1 1