69707397 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 9 8 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 23 21 17 8 9 31 10 16 13 17 35 7 8 24 25 10 11 26 27 11 28 29 12 30 13 14 32 33 15 34 16 36 37 18 19 20 21 38 22 39 23 23 40 41 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 5.5652 1.3083 -0.9602 -3.7776 0.0961 -2.5061 -2.0256 -1.4726 -0.2654 -2.7327 -0.9837 -2.3277 -1.1675 -3.0408 -4.1219 -4.4468 1.2451 2.4611 3.462 2.6013 4.6034 3.7426 4.7438 -2.745 -3.4358 -1.9472 -0.6491 0.734 -0.1277 -0.62 -0.3167 -1.2272 -1.1675 -2.7658 0.1129 -4.692 -5.2812 3.3692 1.8637 3.856 5.6333 -1.0794 -0.0963 -3.7817 0.2459 1.1593 -2.2033 -1.1318 -3.317 -2.703 0.1711 -1.3824 1.2097 1.0919 2.4021 2.5175 1.4204 0.5499 0.69 -0.2801 1.7912 -0.1489 1.9223 0.9525 -1.7651 -2.6317 -4.1532 -2.9653 -2.5608 -3.015 -0.6153 -4.5588 0.1718 1.9116 3.2502 1.6612 3.4374 1.4592 -1.1477 2.5864 2.7833 1.0553 0.267 -2.3028 0.4022 1.1417 -0.7753 -0.6751 0.2784 -0.8844 1.1098 0.287 1.0939 -0.5358 -1.4649 -0.4777 0.3891 1.1705 -1.2604 -0.4184 -0.4719 0.4263 0.3192 1.2176 1.1639 -1.6514 -0.2786 -1.4095 -1.519 0.6809 2.1507 1.7728 0.2567 -2.0571 -2.1938 -1.0987 0.106 0.4516 1.8629 -1.1197 0.4752 1.8698 1.7782 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0427A68500000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 52.4335 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17981883356958204688 11370993 144 18413387644645782536 11370993 70 18341894069385627538 11552529 35 18127123302468806070 11720765 8 17050462945640091175 12035759 4 18338782482467290295 12422481 6 17606951802972709394 12553582 1 17615145702804382455 12633257 1 18410848859301686760 12788726 201 18048895279277721047 13004483 165 17768239464367998807 13583140 156 17631441449134047408 14081887 123 18051684735760784504 14178342 30 18336832016773101926 15537594 2 17603864469296588874 17913733 40 18197234551031849697 1813 80 16370729201796963116 20197701 30 18410291381215520307 21033648 29 18266441153530402304 21065198 57 18341609352273429088 21403212 168 18266734680443080833 21731228 192 18409735036642348631 22956985 138 17243301505004364811 23559900 14 18194672894596310184 23598288 3 16588307163728616661 23728640 28 18335145331708237115 463206 1 17182773815076400138 465052 167 16589460603540851665 469060 322 16045581919304381816 5104073 3 18270945947922695816 5265222 85 18189919590271324766 532947 4 18052257297819502295 5364581 5 18124019394519945544 5385378 56 18049168765837132241 58807428 26 18334862671409905171 5924683 9 18199740504643406791 602551 16 18334573573203880016 7364860 26 17905333927382150023 81228 2 18044651146966443661 9862522 239 17968364638077271941 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 445.24 9.41 3.58 1.45 8.88 3.09 0.34 -4.68 -3.28 -3.25 -0.35 0.09 -0.06 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 957.145 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 244.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 48 40 39 33 26 47 44 49 21 53 15 38 6 36 19 51 50 17 20 45 37 5 32 52 4 23 30 35 25 18 27 46 8 24 42 11 16 14 1 41 29 54 31 3 34 28 7 10 13 12 43 22 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.19 10 0.34 11 -0.29 12 -0.14 13 0.44 14 -0.15 15 -0.15 16 0.16 17 0.54 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 0.19 22 -0.15 23 -0.15 3 -0.9 30 0.15 31 0.36 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 5 -0.73 6 0.14 7 -0.17 8 0.27 9 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 5 donor 6 18 19 20 21 22 23 rings 6 3 6 7 8 9 11 rings 6 4 10 12 14 15 16 rings 23 0 0 0 0 0 0 0 1 2