20395314 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 17 7 7 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 2 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 6 7 9 11 5 6 8 17 7 11 18 19 20 21 22 10 23 24 25 26 27 12 13 14 28 15 29 16 30 16 31 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 4 5 6 8 17 3 1 5 4 7 11 18 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 -5.3132 3.6029 0.555 1.3348 1.715 2.6708 3.2347 0.3666 4.9938 -1.0541 1.067 -1.8499 -1.5755 -3.167 -2.8926 -3.6884 0.8925 1.457 2.9705 2.6255 3.6775 3.5453 0.4159 0.6414 5.2317 5.2272 5.6597 -1.4547 -0.9707 -3.7752 -3.286 0.51 -0.5403 2.8976 -0.51 0.8088 -1.2338 0.8728 -1.3321 -0.7767 -0.8729 1.9755 -1.4383 0.1202 -1.0108 0.5478 -0.0177 -0.3224 0.7747 -1.1197 -2.3046 1.4632 1.3128 -2.3891 -1.3209 -1.8431 -0.447 -0.2492 -2.2108 0.5651 -1.4598 1.3214 0.229 -0.3134 0.752 0.3583 -0.3435 0.5782 -0.2209 -0.4901 0.0441 -0.3107 0.2684 0.6856 -1.14 0.8526 -0.9729 0.0235 1.3471 -1.4099 1.6286 0.355 -1.0307 0.7367 -0.1954 -1.5527 -0.0345 1.063 -0.6475 1.3399 -1.9253 1.6337 -1.6274 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0137353200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.8849 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18409162208311476482 10366900 7 17822288011551990627 104564 63 18200033911150236840 11471102 20 18411135857141966772 12011746 2 18187642488483187741 12236239 1 17203607073329845847 12251169 10 18040719173290164239 124424 183 18407758140225907807 12507557 5 18343022216061461107 12507560 18 18260269624769444539 12633257 1 18337967743976282651 13134695 92 18130782391214438384 14115302 16 18041288728623471780 15048467 5 17675930906392506894 15196674 1 18336548312560288165 15238133 3 18338813216678448493 15295992 7 18340209691166704153 15653759 3 17821444681463738599 15775835 57 18336549425067613791 17802600 8 18408317804935373733 17804303 29 18260553350509542839 18522853 276 18341612603004269080 200 152 18131063862164973431 20233049 118 18407758131931346468 20671657 1 18196653114584306157 21267235 1 18337399257604476182 21618674 57 18113054913599413355 23175994 123 18412831265517537964 23402539 116 17989198231254478766 23559900 14 17894628201568794023 3286 77 18338797948095623775 5104073 3 18261111927869584065 6438718 38 17631171870958894281 74978 22 18128813221359312351 7832392 63 18200025282560588350 81228 2 18198352745329350424 8809292 202 18113622312880763122 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 321.18 8.83 1.92 0.93 1.56 1.2 0.07 -0.77 -0.45 -0.7 -0.52 0.39 0.03 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 661.233 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 185.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 22 17 21 7 14 18 4 12 19 15 10 13 11 20 5 8 16 9 3 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.18 10 -0.14 11 0.36 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 2 -0.81 28 0.15 29 0.15 3 -0.56 30 0.15 31 0.15 5 0.2 6 0.27 7 0.27 8 0.14 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 cation 1 3 acceptor 5 2 4 5 6 7 rings 6 10 12 13 14 15 16 rings 16 2 0 2 0 0 0 0 1 1