6362174 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 7 7 7 7 7 6 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 2 2 2 3 3 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 8 9 8 14 26 9 15 14 19 15 22 7 8 10 9 11 12 24 13 25 13 27 28 16 18 17 29 20 30 21 31 20 32 33 23 34 23 35 36 2 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 3 -1 15 9 7 1 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 -0.2685 0.2132 -1.4218 2.2971 0.3722 -2.0746 -2.5824 -0.6179 -1.4248 -2.8949 -3.9371 -4.2737 -4.7897 1.6128 -0.1545 2.2456 3.6356 0.4607 3.6469 4.3572 1.7128 1.5903 2.2954 -2.5033 -4.3321 -0.2118 -4.9599 -5.8663 1.6815 4.1559 -0.0058 4.1621 5.4411 2.2338 2.001 3.2706 0.1329 -2.2093 2.1793 -1.0544 3.0466 -1.273 0.0143 -1.1267 0.8922 -2.3817 0.2688 -2.1512 -0.8389 -2.2299 2.7898 -3.4715 -3.5082 3.0826 -1.1299 -2.3196 3.6855 3.6331 3.9693 -3.3917 1.2777 -3.1326 -2.9942 -0.689 -4.3991 -4.4613 2.8556 -0.175 -2.3243 3.9333 3.8329 4.4384 -0.0092 0.0006 -0.0151 -0.0049 1.1949 -0.0018 -0.0056 -0.0038 -0.0105 0.0025 -0.005 0.0029 -0.0007 0.0001 -0.0192 0.0061 0.0068 -1.2208 -0.0041 0.0017 -1.1732 1.2014 0.057 0.0053 -0.0081 0.004 0.0062 -0.0002 0.0103 0.0115 -2.1732 -0.0082 0.0022 -2.0931 2.1856 0.1181 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0061143E00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 78.4893 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.813 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17327742791463657465 10190108 129 17184762827632603659 10411042 1 18338517430702103687 10670039 82 18192727661696835734 107951 10 16882442136591677024 1100329 8 18268436724633120121 11045515 52 18262238798607846413 11578080 2 17749650966217059165 12173636 292 17401483745623498726 12403259 226 18125996071233371890 12592029 89 17833558168913478619 12788726 201 17900823751569649330 12839892 36 17689985057207988915 13140716 1 18123470750226029315 13540713 4 18114176506567200351 13540713 5 18130230471533559683 138480 1 18410575097780167356 14028597 1 17556891287863259609 14178342 30 16394350370568519728 14508225 48 18267289946668309559 14955137 171 18122086238186765339 15042514 8 17977951181059590707 15230672 131 17759805141564924588 15927050 60 17836653293914215590 15961568 22 18410294684425542982 16719943 64 17689716785251292336 167882 2 18265049313864246781 17980427 23 17774725239163668617 19591789 44 17040643257914067635 19611394 137 18043261326105762962 19930381 70 18337951294056281594 20028762 73 16541874031974611567 20510252 161 17907575826732027483 20600515 1 18056207860415126965 20642791 178 18189626105790808244 21033650 10 17543947536740739974 21049683 271 18261686951065913711 21304253 13 18269839710117651497 22956985 138 18190456249997151938 23366157 5 18115866467895189387 23419403 2 18116129191055080221 23557571 272 18054793879771723910 23559900 14 18339915004738949299 25147074 1 17987525969724093035 283562 15 17258488947344039469 3027735 51 17117197845893414678 3091708 16 9213196610811855619 3298306 158 17979921832060736045 352729 6 17400354551766675663 43471831 8 17906735052935267747 532947 4 18196093467660701782 5385378 56 18195255644670278059 59755656 215 17617659199835077743 7364860 26 18267584787493242785 79837 15 17329429961142558067 81228 2 17979935821059427715 9981440 41 17760646271388853827 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 448.42 7.41 6.37 0.85 4.48 3.6 0 -6.5 -0.01 -7.75 0.02 -0.31 0.82 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1004.788 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 231 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 25 8 26 13 21 17 24 28 31 22 19 27 12 16 14 18 10 7 23 1 11 15 30 3 20 5 32 9 29 4 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.66 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.41 15 0.49 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 -0.55 20 -0.15 21 -0.15 22 0.16 23 -0.15 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.63 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 5 -0.62 6 0.09 7 0.09 8 0.41 9 0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 donor 1 4 acceptor 1 5 acceptor 3 1 2 8 cation 3 1 3 9 cation 5 1 6 7 8 9 rings 6 4 14 16 17 19 20 rings 6 5 15 18 21 22 23 rings 6 6 7 10 11 12 13 rings 23 0 0 0 1 1 0 0 1 3