738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 20 9 10 7 16 17 10 18 19 7 8 11 12 9 13 10 14 15 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 4 6 9 13 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 -1.8849 -2.6131 2.8835 -1.6676 3.1776 0.1264 -1.3839 0.9683 -2.0327 2.4264 0.5272 0.2688 -1.8794 0.5672 0.9251 -2.6746 -1.2794 2.7742 4.1701 -2.2969 -1.5237 -0.6801 0.1297 1.808 -0.5963 0.6331 0.7687 0.1008 -0.5217 -0.1186 1.6059 -0.0353 1.063 -0.8589 0.801 1.8949 1.5469 -0.7872 -0.777 -2.3589 0.9234 -1.0497 1.0306 -0.5058 -1.1318 0.7408 0.4835 -0.4248 0.0166 -0.0827 1.0562 1.6008 1.4162 -0.7709 -1.2671 -0.6377 -1.4111 -2.0434 -1.0244 0.6151 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000002E200000016 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.9685 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17846206782948900728 12716758 59 18267302032363278368 12897270 3 18187086182380033726 12932741 1 18060135393285197872 12932764 1 18336832991946754656 15310529 11 15719113578006943755 20201158 50 18201996642305476014 20653085 51 14851874825381087287 20711985 344 18339358565681616169 21061003 4 17632584876359391440 29004967 10 17418094329898394560 3248919 1 17967813829990893902 369184 2 16630527319207707649 8030462 33 17821730516043257872 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 178.23 4.73 1.27 1.06 2.77 0.18 0.02 -1.16 -0.62 -0.91 -0.04 0.08 -0.11 0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 337.562 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 109.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 22 51 9 50 56 57 45 8 35 36 37 31 44 62 10 55 58 49 54 53 14 11 59 13 52 61 30 46 60 18 1 41 43 32 3 21 20 19 7 16 33 27 38 40 39 29 48 6 26 25 4 23 24 34 42 5 15 17 2 47 28 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.65 10 0.57 16 0.36 17 0.36 18 0.37 19 0.37 2 -0.57 20 0.5 3 -0.57 4 -0.99 5 -0.8 7 0.33 8 0.06 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 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 cation 1 4 donor 1 5 donor 3 1 2 9 anion 10 1 0 1 0 0 0 0 1 2