5280802 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 8 8 8 8 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 2 2 3 3 4 5 5 5 6 6 7 7 9 10 11 11 12 12 13 13 13 14 14 14 15 6 13 7 14 8 19 15 9 10 11 8 9 8 10 16 17 12 18 15 20 21 22 23 24 25 26 27 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 11 5 18 12 20 15 2 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 2.7973 1.3278 3.3841 -5.3865 -0.56 1.7976 1.0564 2.0893 0.4729 -0.2683 -1.9412 -3.0255 2.4134 0.2146 -4.3718 0.1911 -1.0874 -2.0831 3.9588 -2.9828 1.9244 1.81 3.333 -0.4455 -0.3211 0.615 -4.4136 1.8736 -2.6843 -0.8324 0.1096 0.4422 0.9496 -1.3496 -0.414 1.3778 -0.9216 0.8885 0.1478 3.2467 -3.5736 0.7398 2.4256 -1.6256 1.911 -0.0478 -0.8676 3.5048 3.5211 3.8391 -3.459 -3.4847 -4.5921 1.7808 -0.0691 -0.0167 -0.1309 -0.2299 0.1311 -0.0141 0.0126 -0.0447 0.0739 0.1005 0.223 -0.0919 -0.0326 0.0461 0.0425 0.0992 0.1729 0.5677 -0.1605 -0.4657 0.913 -0.9046 -0.0852 -0.8206 0.9975 0.0044 0.4039 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050942200000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.8261 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18409448081002427918 10967382 1 18410575058919661922 11471102 20 18410291398010566325 12346645 6 18409165523741762621 12532896 13 18195527219103812468 13140716 1 18337385045293813578 13380536 305 18410859867112806156 13836976 161 18408324388840767887 13862211 1 18266177236806849762 14178342 30 18052809252551151080 14251717 144 18411418380328139359 14415576 193 18407761434830074205 14911166 2 18411149017396502654 15442244 35 17836650725855912921 15477762 27 18339642222564854087 16945 1 18338526231036572808 17134986 127 18190753131243008692 193761 8 18122628529147032306 20645477 70 18335697209678781895 20820808 20 18341048609437280441 21452121 199 17684921415009326922 21499 59 18337949116550385485 21524375 3 18188769569126670072 221490 88 18409175419689440451 2255824 54 18411983533409795007 2334 1 18194686092687549122 23402655 69 18341046338037877765 23530152 11 18339082708326878254 23532345 1 18409731755714745433 23558518 356 17612588239222171784 257057 1 17616811037628893586 2748010 2 18192447457011942618 3060560 45 18410575067683832638 3071541 37 18334863818013302796 33824 294 18408885127207940771 58051976 378 18413386523490552311 6025842 7 18411414004262802287 7364860 26 18411700941651903627 81228 2 17398388014863912034 81539 233 18334011718055708157 8272917 22 18341055108297396269 84936 182 18202001053369369089 9999458 23 18408887334351431462 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 285.22 6.58 3.38 0.6 10.35 1.76 0.01 -2.93 -0.49 -3.2 0.01 0.04 -0.01 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 590.818 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 164.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 5 3 4 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 10 -0.15 11 -0.18 12 -0.14 13 0.28 14 0.28 15 0.5 16 0.15 17 0.15 18 0.15 19 0.45 2 -0.36 20 0.15 27 0.06 3 -0.53 4 -0.57 5 0.03 6 0.08 7 0.08 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 5 6 7 8 9 10 rings 15 0 0 0 1 1 0 0 1 2