60815 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 8 7 7 6 6 6 6 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 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 22 22 22 23 23 23 24 24 25 25 26 27 27 27 13 23 13 16 21 27 21 11 12 14 8 15 16 9 10 13 11 28 29 12 30 31 32 33 34 35 17 36 37 19 20 18 21 38 39 22 40 41 24 42 25 43 44 45 46 47 48 49 26 50 26 51 52 53 54 55 1 1 2 2 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 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 -0.6009 -1.5592 -3.0028 6.5171 6.3308 2.1037 -2.111 -0.7754 0.0725 -0.1087 1.5429 1.3688 -1.0354 3.5237 -2.4352 -3.1284 4.3557 -4.4857 -2.2422 -2.937 5.8344 -5.528 -0.7887 -2.5512 -3.2459 -3.053 7.9392 -0.2892 0.0777 -0.1675 -0.6126 1.634 2.0779 1.7858 1.5048 3.7156 3.8643 4.0873 4.1981 -4.3788 -4.8561 -1.8519 -3.0944 -5.2113 -5.6954 -6.4817 -1.8538 -0.233 -0.4014 -2.401 -3.6373 -3.2936 8.3484 8.2037 8.3597 2.8847 1.4954 2.1841 -1.5104 0.7885 0.3448 0.1425 0.6072 -0.518 1.178 -0.1177 1.5108 1.6882 0.6619 -1.2575 0.9874 -0.6172 0.3177 -2.2167 -1.6355 -0.327 1.2576 4.0077 -3.5535 -2.9724 -3.9313 -1.3996 -0.8233 -1.4079 0.4246 2.0594 0.6584 -0.9984 1.8049 2.3701 1.2619 1.2696 -1.2653 -1.1654 -0.531 -0.0386 -1.9323 -0.8975 1.6357 2.1183 0.7361 4.1548 3.8634 4.8958 -4.3002 -3.2665 -4.9722 -0.8506 -0.9067 -2.4088 0.5775 2.155 -1.0478 -0.1719 -0.1149 -0.4672 -0.2406 0.0534 0.6546 -1.2019 0.8087 -0.9741 1.0661 -0.3164 0.0224 -0.776 -0.3172 -0.9716 -0.9719 1.268 -0.1899 -1.5579 1.4445 -0.7209 1.5189 0.5245 -0.0536 1.6445 0.0138 -2.0018 -1.6149 1.5804 1.1788 -1.946 -0.309 0.5829 -1.1659 0.5231 -1.2536 -1.654 -0.0053 -1.9456 2.0498 -2.5355 -0.9018 -1.686 1.6474 2.3759 0.9384 -1.4952 2.4884 0.7199 -0.907 0.8867 -0.0513 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000ED8F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.9958 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18115301178028929541 10366900 7 17704064071652275370 10391435 84 18410848864261545426 107951 10 17676766496776046531 10906281 52 18059588957449738693 11315181 36 18272651238601172508 11578080 2 17981608483837176569 12293681 160 18055901118315177889 12633257 1 16056047981605754042 12643181 29 18334852793370661862 12788726 201 18127964222394589905 13149001 5 18269817866040831205 13540713 4 18121767594489351609 14251757 5 18408879620637575325 14674994 50 16629665396750176711 14844126 61 18413390951306896714 16114785 44 17487636138558783265 17492 89 18045223988240454694 17780758 139 18201446882618763722 18927931 339 18059584581093848334 19958102 18 18191020110514691478 20771845 35 17271704372408164667 23559900 14 18340196492574402384 249057 3 18186798071557811444 283562 15 18126000469343361633 4015057 19 18058713836520262829 44062 13 18260830427228882446 4409770 3 18408886222603767275 44802255 64 17385999512580446079 484985 159 18342465850098401427 484989 97 18263356053706125007 5104073 3 18272373062692004976 531348 171 17677890133340079654 559249 180 18260827089949745983 70251023 43 17836356421843933703 7226269 152 18342173324328930845 7970288 3 18048038768173410090 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 516.34 13.17 4.09 1.44 33.38 1.06 -0.36 6.6 3.36 -5.06 -1.29 -1.61 -0.48 1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1067.902 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 55 46 76 63 36 65 24 71 44 80 27 28 38 50 41 22 74 58 68 78 48 61 17 62 47 12 34 21 13 82 77 69 73 35 51 42 52 18 66 70 67 39 30 16 9 53 8 45 37 56 7 57 75 19 43 15 64 4 11 31 72 32 60 40 49 14 79 59 25 5 33 54 81 10 23 29 3 20 26 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.43 11 0.27 12 0.27 13 0.66 14 0.27 15 0.12 16 0.57 17 0.06 18 0.06 19 -0.15 2 -0.57 20 -0.15 21 0.66 23 0.28 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.57 4 -0.43 42 0.15 43 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.81 7 -0.48 8 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 cation 6 15 19 20 24 25 26 rings 6 6 8 9 10 11 12 rings 27 0 0 0 0 0 0 0 1 1