54712473 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 9 9 9 8 8 7 6 6 6 6 6 6 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 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 23 24 25 25 26 26 27 27 27 28 29 30 30 30 11 46 13 9 13 19 8 11 13 12 31 32 10 16 11 17 14 18 15 33 20 21 23 34 24 35 22 36 37 38 39 25 26 22 40 41 24 42 43 28 44 29 45 28 29 30 47 48 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 5.7556 7.022 5.8268 -2.0814 -3.3112 -3.9413 -2.6724 -2.0187 -3.9867 -3.3858 -2.6889 -0.7329 -3.3367 0.3113 1.5063 -4.638 -3.489 -0.5822 -4.5704 2.5895 1.6571 0.6128 -4.7118 -4.1431 3.9115 2.3121 4.6783 4.9559 3.3564 5.7948 -2.724 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Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.471 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 17536624007694701501 10305334 12 18340496569397337739 10622 236 17412447414689483479 10675989 125 16391257874141405532 10928967 22 18407477769309422082 117089 54 18336837471556277626 12107183 9 18341909497763041865 12422481 6 17489310746381567286 12559416 138 18341316882249779510 12633257 1 18200328692304687633 13103583 49 18200889430028295881 13383661 66 17172940796726381667 13533116 47 17978794833422961155 14114206 34 17095235900229538617 14279260 333 18044087957197474778 14844126 61 18264204708150272017 14950920 106 17775009015462213401 15064986 96 17774739618160080341 15361156 5 17894925030658313044 15467298 65 17826787037562515914 15728490 83 18262236603922568554 16110190 28 18343026575152774240 16728300 4 18126852831816422055 17138139 8 17749101176418005114 17492 89 18194683894102228051 17780758 139 18130788940696193057 19246450 95 18125741006369319929 19315092 285 17485652877354321579 20775530 9 18260259785041683947 21365058 27 17181104738950038532 22950370 63 18410580604123712108 229767 44 18127427661216419665 23559900 14 18267573775630229665 23569914 2 13971186808276876131 24893989 43 17049938495067071718 2838139 119 9439409021178203180 3383291 50 18267293245609478173 3711267 37 13109804282799611058 3737641 26 18409732897854266852 3886686 26 18341063951809340091 437795 96 18056201258908625014 4409770 3 18118115875597311725 44880168 125 17418383484646305878 4616759 239 17915442927635367216 463206 1 18334581260604925346 484985 159 18335132056291099991 5104073 3 18201433697137574544 5486654 36 18410857668105628265 563151 74 15266786503010474215 56633871 153 18413114970014986883 6034566 193 8357992095131451183 6201320 221 17406823464501637999 6431902 208 18335414673666138862 6703917 75 17331688349890795384 7097593 13 18199198463139947513 7970288 3 18409165541053643602 9555976 147 17487361445911303155 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 578.85 13.91 5.06 1.48 14.94 0.8 0.02 -16.45 3.75 -0.32 0.14 -2.16 -0.13 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1286.937 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 309.7 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 8 9 12 6 3 14 5 2 4 7 11 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.34 10 0.03 11 0.05 12 -0.14 13 0.62 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.3 2 -0.34 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 1.16 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 47 0.15 48 0.15 5 -0.57 6 -0.48 7 -0.12 8 0.28 9 0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 4 donor 1 5 acceptor 6 12 14 15 18 21 22 rings 6 20 25 26 27 28 29 rings 6 6 7 9 10 11 13 rings 6 9 10 16 17 23 24 rings 30 0 0 0 0 0 0 0 1 3