229021 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 51 52 53 54 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 7 53 22 54 4 7 9 14 5 11 23 6 13 24 8 10 25 12 18 15 16 19 10 26 27 28 29 12 30 31 32 33 17 34 35 36 37 38 17 20 21 39 40 41 42 43 44 45 46 47 22 48 49 22 50 51 52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 3 4 7 9 14 1 1 4 3 11 5 23 2 1 5 4 6 13 24 1 1 6 5 8 10 25 1 1 7 1 12 3 18 2 1 8 6 16 15 19 2 1 22 2 21 20 52 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 51 52 53 54 -5.0423 6.092 -2.6227 -1.8637 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1.2428 0.8671 -0.8487 0.3869 -1.2482 2.2064 2.2489 1.9918 -1.644 -0.3695 -0.1767 -2.4704 -2.0505 -2.1284 2.1781 2.3999 1.9092 0.0487 1.3324 0.6277 -1.0659 -1.6649 1.2546 -0.9143 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00037E9D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.7995 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.689 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17531245080118627113 10967382 1 18411136952290022900 11578080 2 17488720316805770033 12011746 2 18407755932791968573 12236239 1 17822292371059645398 12403259 415 18130781261579803273 12553582 1 18410281523658992353 12788726 201 18196932171526448489 13140716 1 17978226389494335521 13221675 6 18335420179433982034 13224815 77 18113053831035565243 13583140 156 17313097579738091171 13862211 1 18411695483255080518 14790565 3 18338244747486453260 15099037 51 18410011035224416783 15196674 1 18411420574771545580 15375358 24 18409729569127894858 15536298 74 18343299279869602456 15788980 27 17989487415855650148 15848702 151 17917438579308935982 1601671 61 18410575063694878564 16752209 62 18339070510762085025 16945 1 18267592488063876721 17349148 13 18060135448871755631 17357779 13 18334846212874019045 18186145 218 18040991830793766733 19591789 44 18338517413595671862 19862831 5 18260829302026279590 200 152 18060137639199483961 20645477 70 18336543923167249148 21033648 29 18336535084277820665 21267235 1 18411145752678142358 21279426 13 18265615372999457294 221357 26 18412541007559748781 221490 88 18264214784095659610 22393880 68 18335406972594228357 23402539 116 18343579621027551828 23559900 14 18201710795194814456 2871803 45 18333447621520040052 296302 2 15574431011734437456 3004659 81 18262242110909034998 3286 77 16702292447426781906 335352 9 18411702071233831004 34797466 226 17418100966161294276 34934 24 18409445882453958330 350125 39 18411985737298288785 3545911 37 18412265055573279550 4214541 1 18413109441891040293 4340502 62 16371016169546209120 474 4 17531535398834095844 4921388 177 16226343597958019441 5104073 3 18412263895916117386 69090 78 18272649064730665870 7364860 26 18271241750340891936 9709674 26 18337110176187729003 9981440 41 17256244268728952552 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.01 10.2 2.01 1.14 3.68 0.48 0.21 -0.67 -1.88 -0.04 -0.06 -0.62 -0.34 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 940.342 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.68 13 0.14 15 -0.28 17 -0.29 2 -0.68 20 0.14 22 0.28 41 0.15 53 0.4 54 0.4 7 0.28 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 5 3 4 7 11 12 rings 6 3 4 5 6 9 10 rings 6 5 6 8 13 15 17 rings 6 8 15 16 20 21 22 rings 22 7 7 0 0 0 0 0 1 1