70115803 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 7 7 7 7 7 6 6 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 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 9 9 10 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 21 22 22 23 24 24 24 25 25 25 26 26 27 8 10 32 8 9 11 13 15 27 21 23 7 8 28 29 11 30 31 10 12 16 17 15 22 14 19 18 21 20 20 33 18 34 35 23 24 36 25 26 37 38 39 40 41 42 43 44 27 45 46 1 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 2.0994 0.9091 -1.7083 4.3736 -3.7033 -0.0857 -1.3308 0.9476 2.0915 2.8528 -2.0848 2.6047 -2.3584 -3.4006 3.8652 4.0975 -3.0956 -3.7633 -2.0147 4.5769 -4.0303 1.8752 -2.7011 -0.9214 -5.1449 2.4053 3.6446 -0.4018 0.3419 -1.0224 -1.9994 2.3536 4.6746 -3.3661 -4.5596 5.55 0.9019 -2.4597 -1.1576 0.0272 -0.7751 -4.8038 -5.5121 -5.9902 1.8667 4.1053 2.7492 1.2143 1.0199 -2.2226 -2.6159 3.4945 3.3629 2.4658 0.659 1.6046 2.0732 -0.6561 -0.1481 -0.2871 -0.9818 1.3221 2.029 0.8249 -1.2614 0.0127 -1.5286 -1.6479 -2.4531 -1.2037 -1.7457 -2.9238 -3.1563 3.4523 4.4941 3.4192 4.2156 3.6416 2.075 2.8954 0.7796 -0.2257 -1.4339 -3.3439 -0.4657 -0.9344 -2.1678 -1.5709 -2.7769 -1.0876 -3.7109 -4.1372 -0.2852 0.792 -0.8451 0.0499 -0.358 0.6133 -0.2977 0.3935 0.3516 -0.3264 -0.0824 0.4856 -0.6799 0.2534 -0.0643 -0.8815 0.8579 1.0258 -1.4347 -0.7318 0.3708 1.1609 -1.2444 -2.4493 1.3444 1.2744 0.7075 1.6635 0.4642 -1.3498 -0.1264 -0.6877 -1.4066 1.4512 1.7633 -1.1604 1.5946 -1.8165 -3.223 -1.9731 -2.9482 2.3697 1.2942 1.1193 1.7889 0.7673 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042DE1DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.9728 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18339644430098708590 10721379 63 16331260269155118791 12553582 1 18339915021491160623 12633257 1 18269564832104985091 13140716 1 18270112414148709920 13726171 33 17986981612104237320 14279260 333 17610343741033284370 150020 26 17559116467243894854 15403338 16 18334572417800129471 15537594 2 18340498862181327477 16110190 28 18271246023869807104 16728300 4 17031622336760770347 17349148 13 17968088704114723536 17492 89 18336548192739664618 17809404 112 17907534238505483015 17909252 39 18342183224603081850 19930381 70 18119809372511690219 20291156 8 18412260644673618988 20764821 26 17686622746292043842 20775530 9 18335695040024179587 21133410 38 16755525608246123347 21634736 98 18263646165444771002 23379529 103 18053954944195099838 235170 7 16660639678507064414 23598288 3 18267861692334938293 2818148 4 18411702092687334163 3737641 26 18336554883971163874 44880168 125 17346325842878492782 463206 1 18265338489322063642 7097593 13 18413103987345618157 86090 222 17243023612114755859 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 530.74 9.46 4.37 1.41 0.38 1.06 -0.5 -5.55 1.24 0.35 0.65 -0.63 -0.75 -1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1201.11 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 55 10 13 20 56 18 19 8 31 45 46 21 70 60 24 29 23 2 71 15 33 22 28 25 40 72 30 74 62 12 3 64 11 36 42 73 27 5 57 39 61 37 48 35 26 66 38 7 68 9 59 50 63 16 44 65 76 14 4 52 58 6 67 69 41 34 49 54 43 32 47 75 17 53 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 0.03 10 -0.15 11 0.17 13 0.31 15 0.31 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 -0.15 21 0.17 22 -0.15 23 0.16 24 0.14 25 0.14 26 -0.15 27 0.16 3 -0.62 32 0.27 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.62 45 0.15 46 0.15 5 -0.62 6 0.18 7 0.14 8 0.01 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 1 2 8 cation 5 1 2 8 9 10 rings 6 3 11 13 14 17 18 rings 6 4 12 15 22 26 27 rings 6 5 13 14 19 21 23 rings 6 9 10 12 15 16 20 rings 27 0 0 0 0 0 0 0 1 66