48575 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 8 8 8 7 7 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 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 13 13 15 15 15 16 16 17 17 18 18 19 19 20 10 11 14 10 14 29 11 14 30 7 8 10 11 9 21 22 12 23 24 13 25 26 16 17 15 27 28 31 32 33 18 34 19 35 20 36 20 37 38 2 2 2 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 2 1 2 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 -0.2556 2.3935 2.6903 1.1454 2.4682 0.5914 0.4207 -0.5407 1.5441 0.4584 1.9042 -1.8829 1.3541 2.1283 2.4492 -2.5726 -2.4271 -3.821 -3.6755 -4.3724 0.4022 -0.5123 -0.5083 -0.4134 2.5214 1.5788 1.3569 0.3817 0.9681 3.2665 2.451 3.4352 2.2943 -2.1635 -1.9055 -4.3651 -4.1067 -5.345 0.0666 -0.2381 3.4095 1.7803 1.6285 0.0701 -1.456 0.7067 -2.1282 0.6009 0.4347 0.4043 -3.6446 2.3554 -4.3295 -0.7364 1.2665 -1.0179 0.9848 -0.1575 -1.8487 -1.7652 0.3546 1.7963 -1.9105 -1.7639 -4.0386 -3.8929 2.2312 1.9672 -3.9828 -4.1292 -5.4131 -1.4092 2.1691 -1.9054 1.6567 -0.376 1.8128 -2.0524 0.716 1.2104 -0.7208 -0.4594 -0.4561 -1.2852 0.3219 0.9645 -1.1454 -0.6887 0.3482 0.4138 1.1501 -1.0861 0.2573 -0.5312 0.8122 0.4179 -1.4811 0.0255 -2.3258 -1.3541 -0.1219 1.3548 -0.6748 0.7896 2.1036 -1.2505 2.1884 0.7188 1.1544 -1.8347 0.5636 -0.8406 1.5486 0.8489 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000BDBF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.0533 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.637 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 18047457938344352044 12532896 13 18051691337046247718 12553582 1 17980199682280773391 12788726 201 17473281876529348618 13004483 165 17471565530104028099 13132413 78 18127680539946834202 13134695 92 18122044417356818679 13140716 1 18265329680338916538 13533116 47 18335425630670952235 13583140 156 17979113485589341593 13955234 65 18409167710365244483 14178342 30 18189056559263147947 14787075 74 17480291714512686639 15230672 131 15096499287699818647 15375462 189 18267593411693030407 16945 1 18410007698103471117 1813 80 17979078180235877511 18186145 218 18342463689539752565 19078846 21 17986398784877879889 19765921 60 17986953140195709456 201361 129 18342462551584174961 20600515 1 17554883274276902553 21452121 199 18118673319017258130 21524375 3 17986099936489775668 22112679 90 17696211213488140154 2255824 54 18412547621455709982 229495 10 17393646538299461333 23419403 2 16666608815623405394 25 1 17845096353425210844 2748010 2 16258127463797280297 394222 165 18202286926254784427 458136 41 18262249905324682511 474 4 18193562387768165821 633830 44 18129384963343215741 6442390 28 18049173451197786363 7097593 13 18195810674329764043 7364860 26 18410289177312059687 81228 2 17400075773808056294 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 384.02 5.84 3.9 1.45 6.2 2.1 -0.15 1.73 0.46 -5.99 1.6 -0.42 -0.15 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 812.412 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 211.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 9 6 12 11 8 7 2 3 4 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.57 10 0.57 11 0.57 12 -0.14 14 0.69 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 29 0.37 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.49 5 -0.49 6 0.12 8 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 12 16 17 18 19 20 rings 6 4 5 6 10 11 14 rings 20 0 0 0 0 0 0 0 1 5