8955 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 55 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 22 23 23 23 22 55 21 4 8 9 15 5 11 24 6 13 25 7 10 26 14 16 18 10 27 28 12 21 29 30 31 12 32 33 34 35 17 36 37 17 19 38 39 40 20 41 42 43 44 45 46 22 47 48 22 49 50 23 51 52 53 54 1 1 2 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 1 1 1 1 3 4 9 8 15 2 1 4 3 11 5 24 2 1 5 4 6 13 25 1 1 6 5 7 10 26 1 1 7 6 16 14 18 2 1 9 3 21 12 29 2 1 22 1 20 19 51 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 55 -5.5161 5.4375 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-1.6678 1.0099 -0.5618 -0.6268 1.0238 0.4652 -1.2543 0.2304 -1.3871 1.8615 2.1105 2.0536 -1.447 -0.0113 -0.2415 1.8457 2.1027 2.3154 -0.2189 1.3449 -1.6689 -2.1597 -0.816 -1.8257 -0.6541 -0.3445 1.3221 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000022FB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.1789 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.623 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17346880061089170714 10498660 4 18409168809671124204 10906281 52 18338816574988965260 11089746 13 17489580186754061656 11112241 14 16628250363929060136 11132069 177 18408886235240703966 11578080 2 17129569404763267403 11595378 159 17023452080102101140 12011746 2 18272371970841896412 12236239 1 17749104513322496672 12403259 415 18189617151147603453 12403814 3 17749103404814843821 12592029 89 18187364277750538243 12788726 201 17417258632326244249 13140716 1 18265894846600788848 13224815 77 18411699872263225114 13533116 47 17846216601123222679 14790565 3 18120661485670736740 15081414 286 18412272713690028452 15196674 1 18410576179959231095 15238133 3 15719392776587606628 15375358 24 18187365419815965698 15536298 74 18342178838919051118 15788980 27 17022620871060339932 1601671 61 18409728482580381300 16945 1 18266450087087985255 17349148 13 18131348592494473903 1813 80 16950287295060914894 18186145 218 18342172229248946303 200 152 17846494833884479743 20645477 56 18334009506173943997 20645477 70 18342177709358665158 21033648 29 18270666611180640121 21267235 1 18338244777814793134 21421861 104 17968646117665656242 23227448 37 18336265759546884199 23402539 116 17775563143853325909 23402655 69 18273214196522146878 23557571 272 17845937462777669191 23559900 14 18341894061555679406 296302 2 18261110772739723423 3004659 81 18334014956951750646 335352 9 18410575076817131750 34797466 226 17345766316441182492 34934 24 18410290328595449102 350125 39 18338803437269510723 3545911 37 18412265042772780230 3680242 22 18334010562915169274 474 4 17241616190107465004 5104073 3 18409168796464664419 5283173 99 18042396941744908437 542803 24 17917994966610370341 59755656 215 18411421670980379542 9709674 26 18409172138076073855 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.59 11.21 2.15 1.08 0.76 0.67 -0.31 -3.32 0.33 0.42 0.35 -0.13 -0.31 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 983.102 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.68 13 0.14 14 -0.28 17 -0.29 19 0.14 2 -0.57 21 0.45 22 0.28 23 0.06 43 0.15 55 0.4 7 0.14 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 9 11 12 rings 6 3 4 5 6 8 10 rings 6 5 6 7 13 14 17 rings 6 7 14 16 19 20 22 rings 23 7 7 0 0 0 0 0 1 3