119199 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 8 8 8 8 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 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 13 13 14 14 15 15 16 17 17 18 18 5 10 12 30 10 19 31 6 8 20 7 21 22 9 11 13 14 10 12 15 23 16 17 24 18 25 16 26 27 19 28 19 29 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 5 1 6 8 20 3 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 -0.0692 -4.2482 -1.8768 6.0615 0.4382 -0.235 -1.7162 1.9396 -2.2733 -1.4076 -2.554 -3.6559 2.7422 2.5229 -3.9321 -4.4814 4.1272 3.9079 4.7101 0.2105 -0.0121 0.1122 -2.139 2.2997 1.9186 -4.5782 -5.5565 4.741 4.3561 -3.5769 6.4574 -1.2375 -1.6007 -2.5943 0.0775 0.0846 1.1181 0.9959 0.0831 -0.2631 -1.4648 2.111 -0.4019 0.8725 -0.7087 1.9722 0.7187 0.8702 -0.711 0.0784 0.2691 0.935 2.1268 3.0926 1.495 -1.3228 2.8416 0.6219 1.4902 -1.3277 -2.278 0.6795 -0.1225 -0.4034 0.0069 0.2487 -0.4239 0.473 0.2778 -0.244 0.0217 -0.0393 0.3886 -0.1387 -1.0679 0.7455 0.2234 -0.042 -0.9023 0.9111 0.0873 -1.4831 1.5316 0.2198 0.6012 -1.841 1.4077 0.3041 -0.1693 -1.5502 1.6855 -0.5796 -0.4048 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001D19F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 58.3909 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.473 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18409444787189890027 10411042 1 18051973920774153151 10616163 171 18410577313867838686 11132069 177 18342741775997970541 11315181 36 18260829323902146560 11578080 2 11526813038369746002 12107183 9 17686332071537401768 12236239 1 18187364333574231768 12251169 10 18333732407842689444 12390115 104 17916038858537574497 12403814 3 17894348856901306133 12670546 56 18333725836495370708 13140716 1 18125728026624306931 13167823 11 18261110768523909938 13862211 1 18341049744126525279 14386348 63 17132119052343093116 14739800 52 18269264833320286904 15042514 8 18339366395908526695 15196674 1 18339360768867911530 15375358 24 17918276441613299076 15536298 74 18198908011111557886 16752209 62 18341043090478196819 17804303 29 18272087236085429761 1813 80 16878231844902991270 18681886 176 18412824716499559032 19489759 90 18272650138609529296 200 152 18186236242638079640 20279233 1 17132120143280604238 20510252 161 18202005387038278121 20645477 56 18413110541302389345 20645477 70 15358243919438457658 20715895 44 17901097526145037589 21033648 29 16773502309646851538 21065198 48 18333728005643622954 21267235 1 18336273417537083858 23175994 123 16702303464086409937 23366157 5 17973169430544418947 23402539 116 18342451547793469461 23557571 272 18131635595057151720 23559900 14 18130232541127197326 26918003 58 16443351961738560496 2838139 119 16951391149671131181 300161 21 18333444327143136320 3268164 11 18059848468005571061 34797466 226 17702678782023769516 3545911 37 18412266108320107108 4214541 1 18410292506122632676 474 4 17314519325677610972 5104073 3 18335420171107928776 542803 24 17894916230702495700 559249 180 18335979779635029594 573450 72 18408598150013899800 6034566 193 15724209990923100956 67856867 119 18262518234019125092 9709674 26 18341902882812032534 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 367.53 10.66 1.92 0.84 7.82 0.39 0.03 -1.42 -0.15 -2.3 -0.04 0.55 -0.08 -0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 814.534 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 195.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.43 10 0.63 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.53 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.45 31 0.45 4 -0.53 5 0.42 6 0.14 7 -0.14 8 -0.14 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 donor 1 3 acceptor 1 4 donor 6 1 5 6 7 9 10 rings 6 7 9 11 12 15 16 rings 6 8 13 14 17 18 19 rings 19 1 0 1 0 0 0 0 1 26