65326234 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 35 8 8 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 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 13 13 14 15 15 15 11 5 7 12 15 5 6 16 17 18 19 9 20 21 8 22 23 10 11 24 25 26 12 27 13 14 14 28 29 30 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 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 29 30 31 32 0.0764 1.5982 -3.7482 3.8945 2.8991 5.3162 0.6223 -0.7256 6.3007 -1.6158 -1.0992 -2.8794 -2.3629 -3.2529 -5.0235 3.8474 3.5944 3.1595 2.9151 5.3524 5.6232 0.8657 0.6259 6.3122 7.3126 6.0403 -1.3355 -2.6707 -4.2178 -5.5845 -4.9312 -5.5961 2.9514 -0.0788 -1.7318 -0.3824 -0.2674 -0.6032 0.0548 0.2506 -0.7606 -0.8233 1.4636 -0.6843 1.6028 0.5288 -1.52 0.5241 -1.2077 0.585 -1.181 -1.5011 0.2429 0.8896 -0.8512 0.1331 -0.916 -1.6206 -1.7747 2.5408 0.7055 -2.4557 -1.3078 -0.7502 -0.0393 0.1744 0.0041 -0.4318 0.7138 0.077 1.1991 0.5696 -1.0708 0.5742 -0.009 0 -0.583 -0.5784 -0.6001 -1.0482 -1.0897 1.3522 1.3196 0.7049 0.7028 1.8674 1.8187 -1.7028 -0.6837 -1.696 1.02 -1.0382 -1.0413 -0.5071 -1.6707 -0.0719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E4CC9A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.113 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12251169 10 11959730486161077843 12916754 54 18272093790527367784 13288520 33 18342177764929079863 14178000 29 18270676601268808279 14251718 22 18410857664385453022 14350574 20 17846781819489016426 14455015 7 16988848259380790926 15501527 24 17748826332364396362 17870717 6 18340774753864311286 187816 3 17894348890786167411 19784866 240 18130510833485694387 200 152 18113620079877343234 20300324 65 18334298630693208392 20374829 77 18412539907684020130 20871999 31 18260822679360847445 21267235 1 18336266838628394243 212916 134 8502376590130023188 21426921 1 18338798901415242212 21637258 2 17203600519362849999 2297311 6 18412832369524528198 23402539 116 18335699412675102100 23403322 49 18342458110593265574 23557571 272 18341899554338575748 23559900 14 18410003364872236232 2748010 2 17971729298757208221 2916195 48 11674883316220969278 5706482 22 10159693599450148401 7364860 26 18123463049682574593 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 302.9 11.34 2.17 0.95 15.63 1.77 0.04 -7.65 -4.23 -1.91 -0.24 0.4 -0.06 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 590.483 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 187.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 45 11 24 13 26 3 49 17 48 14 23 47 16 50 10 43 27 20 25 38 46 15 31 52 21 12 19 39 9 6 30 33 8 2 32 40 4 41 51 5 28 35 34 18 29 7 22 44 37 36 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.11 10 -0.15 11 0.11 12 0.08 13 -0.15 14 -0.15 15 0.28 2 -0.56 27 0.15 28 0.15 29 0.15 3 -0.36 5 0.28 7 0.42 8 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 6 8 10 11 12 13 14 rings 15 0 0 0 0 0 0 0 1 1