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2.0051 2.2221 1.9776 1.1845 -0.4582 -2.0078 -0.9745 0.8839 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000298B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.3988 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.616 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17603302669966965849 10498660 4 18335698287198784117 10967382 1 18411699885095230166 11132069 177 18413386544865064360 11578080 2 16699758231975446539 12011746 2 18335697230831813389 12236239 1 17749105574232289682 12403259 226 18341045341531702733 12788726 201 18194396702113233313 13140716 1 18196094566913912378 13221675 6 18408041831379187506 13224815 77 18409446977164145203 13675066 3 18335704987358211328 13862211 1 18410569591558520254 14115302 16 17531254984376528014 14790565 3 17404025825319202641 15099037 51 18410572877408669621 15196674 1 18411138038932833021 15309172 13 18343309171232091115 15375358 24 18341894073944468854 15536298 74 18342737437896437228 15788980 27 18408042905490296102 15848702 151 17917721162334441958 1601671 61 18410292467388916204 16752209 62 18337947905216523089 16945 1 18267030641953960829 17349148 13 18131345323697392087 17802600 8 18410854386560573621 17804303 29 18411138047728573853 18186145 218 18186514389421356981 19141452 34 18201720682151319191 19591789 44 18338797814619516558 19862831 5 18333734602191169572 200 152 17989204841245972769 20028762 73 18130222787278450935 20510252 161 18272089370784513185 20645477 70 18337669818710572316 21029758 11 18343862203884603337 21033648 29 17703774904204450401 21267235 1 18410863169721318622 21279426 13 18194683665856869623 21421861 104 17825099321213882274 21452121 103 18271794783626277288 221490 88 18264495159507981882 23402539 116 18412537700545492846 23493267 7 18041000622222569979 23557571 272 18272377438751982692 23559900 14 18272926159199742640 2748010 2 18409726248907341013 3004659 81 18260833670794048862 335352 9 18410854339273872180 34934 24 18410288095375790590 350125 39 18411704292444325897 4214541 1 18411699872442683685 474 4 17386574703396207204 4921388 177 15936703643736478297 5104073 3 18411138051886313928 542803 24 14345794933242044782 633830 44 17749107837643001612 69090 78 18343863333387051927 7364860 26 18199185264309554744 9709674 26 18337955709235383983 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.43 9.61 2.08 1 1.49 0.52 0.36 -1.03 -0.5 -0.32 -0.19 0.01 -0.25 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 895.147 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 7 1 -0.68 13 0.28 19 0.06 2 -0.57 20 0.06 21 0.45 51 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 5 6 12 13 15 rings 6 3 4 5 6 9 10 rings 6 3 4 7 8 11 14 rings 6 7 8 16 19 20 21 rings 21 7 7 0 0 0 0 0 1 3