6518 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 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 5 -1 6 -1 7 -1 8 -1 13 1 14 1 15 1 16 1 1 1 2 2 3 3 4 4 5 6 7 8 9 10 11 12 17 17 17 17 18 18 19 19 20 20 21 21 13 18 14 19 15 20 16 21 13 14 15 16 13 14 15 16 18 19 20 21 22 23 24 25 26 27 28 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 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 -2.3602 2.3569 0.6888 -0.6794 -3.2685 3.2776 0.9522 -0.9727 -4.5389 4.5244 1.3362 -1.2975 -3.496 3.4929 1.0238 -1.0142 -0.0107 -1.2071 1.2173 0.3434 -0.3685 -0.9349 -1.421 1.4599 0.9406 1.1867 -0.5212 -1.2277 0.4853 -0.675 0.7105 -2.3498 2.3564 -0.9733 0.888 -3.2421 3.2433 -1.2962 1.3609 -4.5181 4.5334 -1.0131 1.0162 -3.4761 3.4839 -0.006 -0.3639 0.3232 -1.1968 1.1945 -1.2244 0.4913 -0.5571 1.1423 -0.9125 -1.4216 0.9224 1.4058 -0.1576 -0.1455 0.1549 0.1422 -2.1536 -2.1511 2.1635 2.15 -0.35 -0.3641 0.3757 0.3607 -0.9438 -0.9452 0.9564 0.9429 -0.0137 -0.9306 -0.9022 0.9121 0.8989 -1.5563 -1.5857 -1.5126 -1.5802 1.5562 1.5512 1.5268 1.557 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000197600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 66.1653 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.886 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 70 17472146076485187388 12293681 160 18340486771959620216 12788726 201 18341621455549375792 13149001 5 17834395996330784076 133893 2 17387422242177582730 14943834 7 18122344575367380996 187816 3 18338802341773327700 20600515 1 18053077799824247240 20671657 1 17761507893521402408 23402539 116 18271529788048580724 23419403 2 17472717182834600881 23558518 356 18266758899784411436 266924 1 18266740181863274151 283562 15 18412268341466250424 298252 57 16878777356624227476 394222 165 17458613554022697576 81228 2 18127998440663190184 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 341.81 5.37 5.33 1.72 0.02 0.08 -0.01 0 3.53 -0.03 -3.52 0 -0.04 -2.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 668.2 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 203.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 2 3 5 6 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.27 10 -0.52 11 -0.52 12 -0.52 13 1.03 14 1.03 15 1.03 16 1.03 18 0.28 19 0.28 2 -0.27 20 0.28 21 0.28 3 -0.27 4 -0.27 5 -0.52 6 -0.52 7 -0.52 8 -0.52 9 -0.52 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 21 0 0 0 0 0 0 0 1 1