11831840 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 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 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 20 2 3 6 4 7 5 8 5 9 10 14 19 12 20 13 15 11 17 16 18 12 21 23 14 22 24 16 25 27 18 26 28 20 29 30 1 1 2 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 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 -0.7851 0.5635 -1.0487 1.1334 0.1369 -1.7325 1.2436 -2.3143 2.5011 0.3022 3.2873 2.6863 -3.3668 -3.0889 -2.2303 -0.9797 2.7614 1.7105 -1.1012 0.3212 4.3729 -4.4036 3.3301 -3.9211 -3.1545 3.7951 -0.9847 1.9715 -1.737 0.7311 0.8476 1.0086 -0.4848 -0.2244 -1.1472 1.8705 2.2257 -1.0697 -0.495 -2.5316 0.7304 2.0307 -0.0639 1.3413 -2.523 -3.2217 -1.9273 -2.9007 3.1823 3.3521 0.6521 -0.3956 2.9084 2.0427 -3.0978 -2.2684 -4.3101 -3.9574 4.0658 4.3604 -0.0002 -0.0002 -0.0002 -0.0002 -0.0002 -0.0001 0 0 0 0 0.0001 0.0002 0.0001 0 0.0003 0.0002 0.0001 0 0.0001 0.0002 0.0003 0.0003 0.0004 0.0002 0.0005 0.0001 0.0003 0 0.0002 0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B48A2000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 98.9493 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 31.193 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18194683666358983879 10967382 1 18410856581225408837 1100329 8 18337951182092064219 11578080 2 16741942120941075924 12553582 1 18410575119049424906 13140716 1 18410574006663256794 14178342 30 18196925784877891481 14790565 3 18123775066140409640 16945 1 18410573950796994022 193761 8 18410854399329469830 19591789 44 18194971738014161643 20510252 161 17910668774589644024 20739085 24 18048628965583506025 20905425 154 18341616958354126628 2334 1 18338799021436449476 23559900 14 18270971138201402654 238 59 17104771797226445109 2748010 2 18410575063193517236 335352 9 18410856546881605598 350125 39 18122351168237444256 589210 1 18410857650635413738 7364860 26 18340768139609198950 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 411.59 4.43 4.43 0.62 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 998.724 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 186.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.04 10 0.04 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.04 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.04 30 0.15 4 -0.04 5 -0.04 6 0.04 7 0.04 8 0.04 9 0.04 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 5 1 2 3 4 5 rings 6 1 2 6 7 19 20 rings 6 1 3 6 8 13 14 rings 6 2 4 7 9 11 12 rings 6 3 5 8 10 15 16 rings 6 4 5 9 10 17 18 rings 20 0 0 0 0 0 0 0 1 1