44254797 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 8 8 8 8 7 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 3 3 4 5 5 5 6 6 6 6 7 7 9 9 9 10 10 12 12 12 13 13 13 14 14 14 8 11 15 28 15 8 9 11 7 12 13 16 8 10 14 17 18 11 19 20 21 22 23 24 25 15 26 27 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 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 27 28 -0.6072 0.1054 4.5963 4.3748 0.169 -3.2838 -2.0276 -0.7507 1.5664 -1.8155 -0.3991 -4.0495 -4.1742 2.4176 3.878 -3.0391 1.9324 1.6406 -2.5259 -4.3427 -3.4401 -4.9602 -4.5535 -5.0438 -3.6345 2.3503 2.0456 5.544 -1.8936 2.6505 -0.6528 -0.3125 0.3165 -0.7782 -0.0299 -0.6881 0.1218 1.288 1.5408 -0.9823 -0.0721 -0.141 -0.367 -1.7651 1.0124 -0.7288 2.068 -0.0262 -1.5248 -1.5662 0.8868 -0.6951 0.1088 0.712 -1.0305 -0.804 0.3627 0.1848 -1.3104 0.9235 0.3841 -0.3296 -0.0973 0.2447 0.7166 -0.1478 0.1575 0.9813 -1.3585 -0.5188 -0.1927 -0.7429 1.2407 1.4045 -0.3652 1.4297 1.7127 0.8094 -0.9879 -1.5964 -2.2949 -1.2038 -1.0406 -1.1069 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A3464D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.9174 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.581 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11543360 7 15936694847274235827 11680986 33 18122061176467017561 12032990 46 18411421734555159859 12119455 92 10231762149711868897 12251169 10 11599999972767026805 13760787 19 16805313393157766243 13862211 1 18410005563800663115 14911166 2 18335973234188980895 14993402 34 17967532371909144638 16945 1 18337943576242708843 18186145 218 17967812773202300285 187816 3 18334293162656424247 19026448 5 15357684293436268985 19141452 34 17632295696580811783 200 152 17894628145549505506 20645476 183 17240762912669701451 20871999 31 18335986389215197484 21029758 11 18343012320140799985 21029758 27 18260556649060302285 22713019 99 18273208716428863263 23402539 116 18341887472452998006 23493267 7 17313375717598968529 23557571 272 18201167537745365244 23559900 14 18409444813334090888 2748010 2 18045770454536362793 3286 77 16558741338859400298 43471831 8 18262797346209915642 7364860 26 18055069019524200592 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 280.23 8.27 1.63 1.02 5.05 0.91 -0.17 -3.11 -1.68 -0.48 0.21 -0.11 -0.16 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 574.887 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 163.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 24 40 16 43 12 39 11 19 42 23 20 28 33 5 37 36 15 35 31 2 29 17 21 10 30 32 7 14 13 3 4 22 41 34 25 38 26 18 9 27 6 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.57 10 -0.14 11 0.62 14 0.06 15 0.66 19 0.15 2 -0.57 28 0.5 3 -0.65 4 -0.57 5 -0.42 6 0.14 7 -0.12 8 0.62 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 15 anion 3 6 12 13 hydrophobe 5 5 7 8 10 11 rings 15 0 0 0 0 0 0 0 1 1