59890106 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 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 1 1 2 2 3 4 4 5 6 7 7 8 8 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 19 20 21 21 21 23 24 25 26 26 26 27 27 27 28 28 28 29 15 19 29 31 17 22 40 22 23 12 26 30 48 30 15 17 18 16 23 36 24 25 31 31 49 50 16 32 17 33 20 22 20 34 35 21 37 38 39 24 25 29 27 28 30 41 42 43 44 45 46 47 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 15 1 10 16 32 3 1 16 11 15 17 33 3 1 12 -1 7 24 25 23 2 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 -2.6672 5.8898 -1.9032 -4.2553 -5.7406 1.3441 1.6811 0.7655 -0.3197 -2.8071 0.4198 2.8012 3.5673 4.817 -1.9252 -0.8901 -1.8913 -4.1231 -4.1548 -4.7841 -6.221 -4.8133 1.3944 2.6562 3.7294 1.9209 3.1537 2.1127 4.9233 0.676 4.6437 -1.6458 -0.7775 -4.8758 -3.9005 0.6402 -6.2949 -6.6467 -6.8423 -4.687 3.3236 3.0361 4.0688 2.1751 1.2716 3.0231 5.2731 -0.0468 4.1053 5.6649 -0.637 -2.2179 -2.4096 -0.4376 -1.8272 -0.3809 1.9413 5.3696 3.5836 -0.9253 -0.9574 1.1558 -2.3735 -4.3802 -0.3684 -1.4165 -1.7107 -0.6089 0.3441 0.0245 0.4814 -1.0432 -0.4891 -0.0689 -1.0764 3.256 3.801 3.1819 -0.8018 4.056 -3.0647 0.6709 -2.29 0.1413 1.4089 -0.9758 1.5368 0.394 -0.1062 -0.6998 4.8551 3.7274 3.2575 4.1829 2.6617 2.6437 0.1273 5.8637 -4.9172 -4.8776 -2.5548 0.7294 1.6744 2.4817 1.436 -2.0834 -0.0598 0.3888 -0.4782 0.0807 -0.0043 0.246 -0.3947 -0.3878 -0.929 -0.465 0.6882 0.1912 -2.1608 -0.8067 -0.7282 1.4149 -0.8687 -0.1622 0.0515 0.4179 -0.2975 1.9297 0.6851 0.0576 -0.0919 -0.7163 -1.1216 -2.9599 -2.2019 0.9888 -1.0123 0.2751 -1.4118 3.3227 -0.0521 -1.3852 -0.0381 2.3708 2.4033 2.2152 1.113 0.1476 -0.8723 -0.136 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0391D9BA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.0015 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.574 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18337952273483034916 11135926 11 18265608974000183916 11456790 92 18261116206554153833 11545043 162 17749108894168312467 11991303 11 17256261349971170212 12156800 1 17690523456864908080 12160290 23 17696494887899673572 12342043 65 17968109663270583779 12422481 6 17416407563055181630 12516196 113 18411415086516056422 12645989 146 18342167830997220775 12788726 201 18192140500516816450 13134695 92 18412818097422212996 13583140 156 18265055914865626943 13590594 115 18341047419821062056 13782708 43 17968101940967137539 14114211 80 17398131815760131053 14866123 147 17328582822326247466 14950920 106 18269290091848452835 15081414 286 18411702084830856530 15295992 7 18333728044340500767 15351339 4 17753313289061963139 15419008 47 18040716931469996141 16993438 75 17907851812830717917 17980427 23 16988553632781508318 1813 80 18130795512423644846 18335252 114 18268410371008801813 21033648 29 17968361438458420717 21033650 10 15050915094763019995 22122407 14 18342751702348179513 23175994 123 18337106778689509871 23559900 14 18335133202683656755 249057 25 17775284980881813483 4015057 19 18337942489405421615 437815 12 18334577897671912510 508180 173 17979882001193871285 513202 73 17912928275728876710 58902169 19 17987497296416599837 6823239 73 16877657985151999430 7399639 24 17470453301114869074 79837 15 17332243096735008840 9981440 41 17548113984880158192 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 579.67 12.89 5.44 1.8 5.08 7.5 0.05 -10.59 -1.93 -8.4 -1 2.61 -0.36 1.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1206.537 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 333.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 136 128 28 15 121 109 141 92 94 116 139 17 36 110 122 103 112 71 117 129 67 102 135 76 43 120 133 60 140 123 4 16 131 77 65 87 114 132 134 137 50 86 130 61 83 107 126 105 91 34 20 108 90 44 100 93 111 12 30 119 127 72 125 32 18 74 78 118 81 63 47 64 115 97 46 52 95 138 104 56 10 84 68 48 106 55 39 96 40 124 19 3 113 41 58 8 98 75 62 54 33 85 26 25 66 53 80 45 89 49 101 2 99 24 79 70 9 69 82 37 88 42 59 14 5 73 51 21 11 29 31 22 35 23 27 13 7 6 57 38 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.45 10 -0.39 11 -0.65 12 -0.51 13 -0.57 14 -0.88 15 0.44 16 0.28 17 0.58 18 0.12 19 0.37 2 -0.08 20 -0.28 21 0.14 22 0.71 23 0.63 24 0.54 25 0.14 26 0.34 29 -0.11 3 -0.57 30 0.66 31 0.46 36 0.37 4 -0.65 40 0.5 47 0.15 48 0.5 49 0.4 5 -0.57 50 0.4 6 -0.57 7 -0.22 8 -0.65 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 11 donor 1 12 acceptor 1 14 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 3 13 14 31 cation 3 26 27 28 hydrophobe 3 4 5 22 anion 3 8 9 30 anion 4 10 15 16 17 rings 5 2 13 25 29 31 rings 6 1 10 15 18 19 20 rings 31 2 0 2 1 1 0 0 1 14