14345438 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 32 33 34 35 36 37 38 39 40 16 8 8 8 6 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 1 1 1 1 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 2 3 4 9 40 7 9 12 8 10 12 13 14 21 15 16 22 11 11 17 18 23 24 25 26 27 28 29 30 31 32 33 34 35 19 36 20 37 20 38 39 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 -2.5769 -3.4389 -2.5425 -3.043 -0.791 1.6098 -1.9708 2.9471 -0.9381 1.4803 0.1873 0.4806 -2.038 -2.0156 3.1818 3.1598 2.6057 0.0576 2.4581 1.1866 -2.9401 3.7781 0.5925 -1.19 -2.9516 -2.0489 -1.9989 -2.9281 -1.1661 2.4916 4.1999 3.0571 3.0194 4.1776 2.4685 3.6302 -0.858 3.3358 1.0755 -3.2273 -1.0273 0.0013 -2.3049 -0.9175 1.0106 0.7566 1.9285 1.4294 -0.3768 -0.6419 -1.2168 1.576 2.8041 2.8159 2.2885 2.276 -1.4821 -2.6153 -2.8694 -3.4349 1.4911 0.7266 2.6566 3.4933 3.4091 2.186 2.2065 3.4233 3.506 3.1369 2.6936 1.6908 1.6694 2.681 3.1237 -1.1329 -3.1676 -3.5093 -4.515 -0.0182 0.0408 -0.8852 -0.6448 1.4092 0.0145 -0.0057 0.0208 -0.0207 0.0227 0.0026 0.0172 0.0003 -1.2431 1.2777 1.2335 -1.2873 -0.0029 0.0252 0.0057 0.0196 0.1764 -0.0246 -0.006 -1.315 -1.242 -2.1474 2.1889 1.2963 1.324 1.2913 1.2363 2.1435 -2.189 -1.3119 -1.3413 -0.0121 0.1595 0.008 0.0535 -1.8484 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00DAE4DE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 77.5305 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18194681698793846814 1100329 8 17980483360522316200 11578080 2 17344031201393205417 11680986 33 18266734676021188232 13140716 1 18338799988094495216 14178342 30 18267856186592780506 14223421 5 18408324354306819385 14614273 12 18334568049459647933 14648413 74 18264206898641186200 14790565 3 17976844282310183201 15042514 8 17904479959129781482 15309172 13 18266745876995189945 16945 1 18194403513893823760 193761 8 18338797805981823214 19591789 44 17977394059313505926 20028762 73 17192364824529392671 20510252 161 18198904906050838552 20511035 2 18056746642407887814 20905425 154 18342459270102606062 21029758 11 17475782166118448308 21029758 27 17471031180674914404 21501502 16 18339928104014493097 2334 1 18410013234458896072 23366157 5 18041283162915697938 23402539 116 18054498386084744220 23419403 2 15602200204396430793 23558518 356 18261675882935068401 23559900 14 18267007388974471096 2748010 2 18409165480902651636 350125 39 18410301289415194536 352729 6 18120939662048727518 394222 165 17605822836507073264 43471831 8 18337669827543112946 589210 1 18338516335284229610 6992083 37 17621885283764452825 70251023 43 18341610365859765951 7364860 26 18341045208128831522 74978 22 18123468280593583573 7832392 63 17908985409255034146 81228 2 17404016419514027346 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 397.83 5.23 4.36 1.05 0.67 0.66 0.06 -1.2 -0.06 -1.51 -0.06 0.28 -0.7 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 838.926 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 226.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 12 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 23 0.15 3 -0.65 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.5 5 -0.14 6 -0.14 7 0.14 8 0.14 9 -0.01 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 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 7 13 14 hydrophobe 3 8 15 16 hydrophobe 4 1 2 3 4 anion 6 10 11 17 18 19 20 rings 6 5 6 9 10 11 12 rings 20 0 0 0 0 0 0 0 1 1