10176454 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 7 7 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 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 4 8 9 12 14 5 6 7 15 5 10 16 17 18 8 19 20 9 21 22 23 24 25 26 11 12 13 27 28 14 29 30 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 2 2 1 1 1 1 1 4 1 5 10 16 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 1.1368 -2.8503 2.5031 0.3949 1.1527 3.2663 2.2101 2.4455 1.4061 -1.0843 -1.9881 -1.5524 -3.3319 -3.7085 3.0821 0.4018 1.3366 0.6021 4.2419 3.4529 1.6457 3.1493 2.2915 3.0099 1.9553 0.47 -1.6641 -0.9055 -4.0614 -4.7446 0.841 -1.3382 -0.8478 0.5237 -0.5381 0.4741 -1.4168 1.4306 -0.3904 0.2568 1.304 -1.0329 1.03 -0.296 -1.5569 1.439 -0.1317 -1.4698 0.2862 0.9327 -2.3528 -1.6489 2.3833 1.6853 -0.1319 -0.8359 2.3347 -1.9021 1.829 -0.5628 -0.7397 -0.1084 0.69 0.5177 1.3585 0.5137 -0.7049 -0.3667 -1.5169 0.2688 0.1907 0.1154 -0.0383 -0.1797 1.2902 1.1301 2.362 1.5117 0.0499 1.492 -0.6195 -1.221 0.1555 -1.2728 -2.4316 -1.8716 0.3029 0.1298 -0.1049 -0.36 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009B47C600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.0441 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 10608611 8 18342453733837208649 107287 299 16988848297523559822 10922523 26 18338800005279366119 12932764 1 17822576014673119709 13296908 3 18273501156372489503 13571099 22 18201439112616535135 13581323 91 18342171168012196515 14144814 61 18335138670229460321 14325111 11 18410292497632885945 14350558 41 18130791126824113766 15219456 202 18060701667142184814 15775835 57 17967817132562294717 16945 1 18266469878318072280 18186145 218 18186520973484791829 20201158 50 17989487407323854671 20279233 1 17418088811018334799 20645477 70 17345755179485067095 20671657 53 17701280039633714582 21501502 16 18411982472574134289 21524375 3 17974856373966600964 21730867 7 17346599672918436366 230 275 17240490225206302828 23402539 116 18341599417660476701 23557571 272 18273216408641326817 23559900 14 18200872856102876178 296302 2 17489583463434313329 3248919 1 18060701658842543537 474 4 17532379853407317596 57812782 119 18412258419980565621 7364860 26 18341895207947781576 74978 22 18261115157969832883 77492 1 17894911815180560425 8030462 33 17676214545710948465 9709674 26 18412548729716079927 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 278.15 5.84 1.46 1.08 3.2 0 0.08 0.11 0.06 -0.02 0.12 -0.67 -0.14 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 597.789 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 148.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 4 8 6 2 3 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.81 10 -0.14 11 -0.15 12 0.16 13 -0.15 14 0.16 2 -0.62 27 0.15 28 0.15 29 0.15 30 0.15 4 0.41 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 2 acceptor 6 2 10 11 12 13 14 rings 8 1 3 4 5 6 7 8 9 rings 14 1 0 1 0 0 0 0 1 1