4276 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 8 8 8 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 3 4 4 4 5 5 6 7 8 9 10 10 10 11 11 12 12 13 13 13 14 14 5 11 6 11 7 13 8 9 10 6 7 8 9 15 16 12 17 18 19 20 14 21 22 23 24 25 26 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 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 2.7824 1.8497 1.1888 -1.2496 1.4415 0.9088 0.6595 -0.4354 -0.7052 -2.7104 3.0342 -3.5241 1.2272 -4.4675 -0.839 -1.3486 -2.8838 -3.0668 3.4609 3.7648 -3.3367 1.679 0.2143 1.8373 -5.0231 -4.6998 0.0131 -2.2032 2.3416 -0.4104 -0.0011 -1.2666 1.0963 -1.5047 0.8826 -0.6144 -1.3852 -0.4984 3.1225 0.4279 -2.5086 1.7278 -1.6078 0.094 -1.4929 -1.7451 -1.2281 4.0895 3.2909 2.6267 0.4508 1.1748 -0.1526 -0.311 0.4637 0.4912 0.0789 -0.0116 0.3755 0.1893 0.5837 0.7178 -0.3995 -0.5445 -0.7325 -0.7483 0.1131 0.8186 1.1518 1.4773 -1.4033 0.3341 -1.3286 -0.4954 -1.1114 -1.4941 -1.6794 0.0026 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000010B400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.9402 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.604 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18261671592795450321 11206711 2 18265342719869787093 11471102 20 18411415111894956903 12138202 78 18408602591073738053 12654215 9 18335415768323201397 13571099 22 18343300353674703951 14250199 8 18410571812583990173 14508225 48 18194125110277451934 14648413 74 18190182467274453369 14911166 2 18410859853885311831 14993402 34 18130791143998935831 15219456 202 18261958578136087163 15477762 27 18343016696865299495 16945 1 18339655515282861626 17041 50 18335415742959631653 17134986 127 17903080271562968132 18186145 218 18261382348407517487 18410436 195 18272366434492096696 193761 8 17835808864841895442 20201158 50 18410012122088863691 20233049 118 18040428850358882109 20606313 2 18410289198934459327 20645477 70 18342454881136730783 20671657 53 18341334383844883855 21029758 11 18342739598407353592 21524375 3 17614278192277315529 21639500 275 18340764965823663037 22112679 90 17059237915506156961 221490 88 18266180711351015723 2334 1 17764031663169033010 23402539 116 18198618848317486662 23402655 69 18341323393550996821 25 1 18335984276154344269 2748010 2 18268434525213627810 3060560 45 18341884178456208039 3071541 12 18339368572797257577 3071541 158 18335143106624877916 58734987 36 18410288082258754071 6049 1 17896050978400022505 7364860 26 18342738571662412384 81228 2 17978240361133556824 84936 182 17915738876240940841 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 270.51 5.53 2.57 0.83 5.92 1.93 0.01 -0.93 1.6 -2.26 0.41 0.29 0.12 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 575.769 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 151.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 5 6 7 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.36 10 0.28 11 0.56 12 -0.29 13 0.28 14 -0.3 15 0.15 16 0.15 2 -0.36 21 0.15 25 0.15 26 0.15 3 -0.36 4 -0.14 5 0.08 6 0.08 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 5 1 2 5 6 11 rings 6 4 5 6 7 8 9 rings 14 0 0 0 0 0 0 0 1 1