62817 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 9 32 9 4 6 8 9 5 13 14 7 15 16 10 17 18 11 12 19 20 21 22 23 24 25 26 27 28 29 30 31 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 6 8 9 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 31 32 -1.3496 -1.9422 -1.24 0.2432 1.2747 -1.5782 2.7486 -2.1642 -1.5482 -1.2951 3.1346 3.7162 0.4115 0.4252 1.0897 1.1395 -2.6441 -1.0446 2.8688 -1.9832 -3.2194 -2.0094 -1.8668 -1.5825 -0.2326 2.5795 4.1993 2.9422 3.4769 3.6647 4.7484 -1.5559 2.2617 1.1763 -0.1719 -0.1906 -0.1661 -1.3686 -0.2537 -0.2265 1.1315 -2.7601 0.8675 -0.2996 0.6797 -1.0714 -1.0057 0.7481 -1.3245 -1.2643 -1.2008 -1.1197 -0.2213 0.6403 -2.9586 -3.5166 -2.9021 0.7976 0.8139 1.8511 -1.1364 0.6241 -0.4287 3.0692 0.288 -1.5975 0.3264 0.7943 -0.346 -0.6138 0.1007 1.5611 -0.4373 -0.0591 1.0654 -1.0822 1.4402 1.4222 -1.0249 -0.9373 -0.8778 -1.5667 0.6439 2.167 1.2649 2.2139 0.8513 -0.7972 0.1566 2.0055 1.318 0.624 -1.7467 -1.6683 -0.7399 -0.2293 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F56100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.2017 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.592 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12138202 97 18335412431276206518 12716758 59 18341326708775203714 12932741 1 18131348622680557702 12932764 1 18409451392944576058 13024252 1 16226050011289675459 16945 1 18410292527460195738 18534176 82 18342170081285335030 19837323 101 18268709407405243073 20645477 56 18411420588105048208 20653085 51 17488738952557758897 20871998 184 18261688016381358939 21524375 3 17754723936600131117 23557571 272 18269267031836509728 3248919 1 17489863847948318730 369184 2 18272087197214283826 8030462 33 17603860126778677658 81228 2 18337107989891360299 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 235.22 4.95 2.03 1.3 5.72 0.56 -0.01 0 0.22 -1.71 0.23 -0.23 -0.25 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 438.214 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 148.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 7 13 15 8 10 3 2 5 6 9 12 14 11 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 2 -0.57 3 0.06 32 0.5 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 8 hydrophobe 3 1 2 9 anion 3 7 11 12 hydrophobe 5 3 4 5 6 7 hydrophobe 12 1 0 1 0 0 0 0 1 1